# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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 
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data_myh-20
_audit_block_doi                 10.5517/ccdc.csd.cc2m2dqv
_database_code_depnum_ccdc_archive 'CCDC 2415387'
loop_
_audit_author_name
_audit_author_address
'Yinghua Ma'
;Ningxia university
China
;
_audit_update_record             
;
2025-01-08 deposited with the CCDC.	2025-01-22 downloaded from the CCDC.
;
_audit_creation_date             2025-01-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H52 Al N2 O P'
_chemical_formula_sum            'C41 H52 Al N2 O P'
_chemical_formula_weight         646.79
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   11.8077(12)
_cell_length_b                   19.836(2)
_cell_length_c                   17.0505(18)
_cell_angle_alpha                90
_cell_angle_beta                 107.820(4)
_cell_angle_gamma                90
_cell_volume                     3802.0(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4597
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      23.61
_cell_measurement_theta_min      2.41
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.128
_exptl_absorpt_correction_T_max  0.7442
_exptl_absorpt_correction_T_min  0.7069
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0823 before and 0.0695 after correction.
The Ratio of minimum to maximum transmission is 0.9499.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.130
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1019
_diffrn_reflns_av_unetI/netI     0.0628
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            66184
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.430
_diffrn_reflns_theta_min         1.621
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4884
_reflns_number_total             7801
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       0.0065(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         7801
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0962
_refine_ls_R_factor_gt           0.0517
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0526P)²+2.2496P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1159
_refine_ls_wR_factor_ref         0.1410
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All Al(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Riding coordinates:
 Al1(H)
2.b Ternary CH refined with riding coordinates:
 C22(H22), C25(H25), C36(H36), C39(H39)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C28(H28), C32(H32), C33(H33),
  C34(H34)
2.d Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,H27B,
 H27C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C37(H37A,H37B,H37C), C38(H38A,
 H38B,H38C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.70096(6) 0.26760(3) 0.31190(4) 0.01999(18) Uani 1 1 d . . . . .
H H 0.628510 0.212155 0.254949 0.024 Uiso 1 1 d R U . . .
C1 C 0.7144(2) 0.43391(12) 0.15974(15) 0.0323(6) Uani 1 1 d . . . . .
C2 C 0.4845(2) 0.41747(12) 0.17387(16) 0.0307(6) Uani 1 1 d . . . . .
C3 C 0.4368(2) 0.41480(13) 0.23893(17) 0.0362(6) Uani 1 1 d . . . . .
H3 H 0.477057 0.389892 0.286965 0.043 Uiso 1 1 calc R U . . .
C4 C 0.7482(2) 0.22666(12) 0.47633(14) 0.0243(5) Uani 1 1 d . . . . .
C5 C 0.9152(2) 0.21448(13) 0.41581(14) 0.0273(6) Uani 1 1 d . . . . .
C6 C 0.5753(2) 0.29809(11) 0.42859(14) 0.0221(5) Uani 1 1 d . . . . .
C7 C 0.94118(19) 0.27520(12) 0.30072(14) 0.0232(5) Uani 1 1 d . . . . .
C8 C 0.7083(3) 0.50169(14) 0.1793(2) 0.0457(8) Uani 1 1 d . . . . .
H8 H 0.647831 0.516426 0.201471 0.055 Uiso 1 1 calc R U . . .
C9 C 0.7888(3) 0.54784(15) 0.1669(2) 0.0581(9) Uani 1 1 d . . . . .
H9 H 0.783903 0.593845 0.181015 0.070 Uiso 1 1 calc R U . . .
C10 C 0.8762(3) 0.52718(16) 0.1341(2) 0.0537(9) Uani 1 1 d . . . . .
H10 H 0.931019 0.559009 0.125046 0.064 Uiso 1 1 calc R U . . .
C11 C 0.8840(3) 0.46045(15) 0.11454(18) 0.0461(7) Uani 1 1 d . . . . .
H11 H 0.944797 0.446052 0.092489 0.055 Uiso 1 1 calc R U . . .
C12 C 0.8036(2) 0.41443(14) 0.12694(16) 0.0361(6) Uani 1 1 d . . . . .
H12 H 0.809330 0.368506 0.112783 0.043 Uiso 1 1 calc R U . . .
C13 C 0.3315(2) 0.44783(14) 0.2351(2) 0.0482(8) Uani 1 1 d . . . . .
H13 H 0.300942 0.445915 0.280532 0.058 Uiso 1 1 calc R U . . .
C14 C 0.2715(3) 0.48325(15) 0.1656(2) 0.0575(10) Uani 1 1 d . . . . .
H14 H 0.198710 0.505128 0.162491 0.069 Uiso 1 1 calc R U . . .
C15 C 0.3169(3) 0.48705(15) 0.1004(2) 0.0566(9) Uani 1 1 d . . . . .
H15 H 0.275723 0.512160 0.052754 0.068 Uiso 1 1 calc R U . . .
C16 C 0.4223(3) 0.45447(13) 0.10369(18) 0.0438(7) Uani 1 1 d . . . . .
H16 H 0.452536 0.457228 0.058179 0.053 Uiso 1 1 calc R U . . .
C17 C 0.9592(2) 0.23401(12) 0.23902(14) 0.0263(5) Uani 1 1 d . . . . .
C18 C 1.0326(2) 0.25908(14) 0.19455(16) 0.0334(6) Uani 1 1 d . . . . .
H18 H 1.045823 0.232637 0.151726 0.040 Uiso 1 1 calc R U . . .
C19 C 1.0855(2) 0.32134(14) 0.21215(17) 0.0362(6) Uani 1 1 d . . . . .
H19 H 1.136869 0.336849 0.182656 0.043 Uiso 1 1 calc R U . . .
C20 C 1.0646(2) 0.36123(14) 0.27200(16) 0.0328(6) Uani 1 1 d . . . . .
H20 H 1.101167 0.404314 0.282906 0.039 Uiso 1 1 calc R U . . .
C21 C 0.9909(2) 0.33989(13) 0.31701(14) 0.0258(5) Uani 1 1 d . . . . .
C22 C 0.9640(2) 0.38554(13) 0.38096(15) 0.0316(6) Uani 1 1 d . . . . .
H22 H 0.878732 0.378311 0.377478 0.038 Uiso 1 1 calc R U . . .
C23 C 0.9789(3) 0.46022(14) 0.36425(19) 0.0483(8) Uani 1 1 d . . . . .
H23A H 0.950230 0.487692 0.402051 0.073 Uiso 1 1 calc R U . . .
H23B H 0.932890 0.470895 0.307289 0.073 Uiso 1 1 calc R U . . .
H23C H 1.063179 0.469953 0.372713 0.073 Uiso 1 1 calc R U . . .
C24 C 1.0392(3) 0.36841(17) 0.46874(17) 0.0493(8) Uani 1 1 d . . . . .
H24A H 1.123695 0.371916 0.473203 0.074 Uiso 1 1 calc R U . . .
H24B H 1.021411 0.322320 0.482066 0.074 Uiso 1 1 calc R U . . .
H24C H 1.020670 0.399985 0.507311 0.074 Uiso 1 1 calc R U . . .
C25 C 0.9027(2) 0.16519(13) 0.21830(16) 0.0330(6) Uani 1 1 d . . . . .
H25 H 0.868609 0.152254 0.263128 0.040 Uiso 1 1 calc R U . . .
C26 C 0.9930(3) 0.11070(15) 0.2139(2) 0.0505(8) Uani 1 1 d . . . . .
H26A H 0.953686 0.066627 0.204564 0.076 Uiso 1 1 calc R U . . .
H26B H 1.058285 0.109842 0.265797 0.076 Uiso 1 1 calc R U . . .
H26C H 1.024787 0.120893 0.168385 0.076 Uiso 1 1 calc R U . . .
C27 C 0.8006(3) 0.16743(17) 0.13757(18) 0.0493(8) Uani 1 1 d . . . . .
H27A H 0.832009 0.178251 0.092127 0.074 Uiso 1 1 calc R U . . .
H27B H 0.743194 0.202049 0.141232 0.074 Uiso 1 1 calc R U . . .
H27C H 0.761025 0.123422 0.127585 0.074 Uiso 1 1 calc R U . . .
C28 C 0.8549(2) 0.19928(12) 0.47240(15) 0.0282(6) Uani 1 1 d . . . . .
H28 H 0.890940 0.166464 0.512949 0.034 Uiso 1 1 calc R U . . .
C29 C 0.7153(2) 0.21339(15) 0.55347(16) 0.0370(7) Uani 1 1 d . . . . .
H29A H 0.722581 0.255201 0.585256 0.056 Uiso 1 1 calc R U . . .
H29B H 0.768843 0.179241 0.586704 0.056 Uiso 1 1 calc R U . . .
H29C H 0.633113 0.197101 0.538701 0.056 Uiso 1 1 calc R U . . .
C30 C 1.0401(2) 0.18785(15) 0.43350(17) 0.0410(7) Uani 1 1 d . . . . .
H30A H 1.038907 0.146896 0.401105 0.061 Uiso 1 1 calc R U . . .
H30B H 1.072705 0.177332 0.492286 0.061 Uiso 1 1 calc R U . . .
H30C H 1.089851 0.222011 0.418592 0.061 Uiso 1 1 calc R U . . .
C31 C 0.5895(2) 0.36366(12) 0.46181(15) 0.0269(5) Uani 1 1 d . . . . .
C32 C 0.4891(2) 0.39722(13) 0.46686(17) 0.0349(6) Uani 1 1 d . . . . .
H32 H 0.497365 0.441222 0.489916 0.042 Uiso 1 1 calc R U . . .
C33 C 0.3779(2) 0.36874(13) 0.43953(17) 0.0368(6) Uani 1 1 d . . . . .
H33 H 0.310216 0.393258 0.442441 0.044 Uiso 1 1 calc R U . . .
C34 C 0.3653(2) 0.30427(13) 0.40784(16) 0.0331(6) Uani 1 1 d . . . . .
H34 H 0.288359 0.284625 0.389062 0.040 Uiso 1 1 calc R U . . .
C35 C 0.4629(2) 0.26746(12) 0.40279(14) 0.0259(5) Uani 1 1 d . . . . .
C36 C 0.4454(2) 0.19509(13) 0.37303(17) 0.0356(6) Uani 1 1 d . . . . .
H36 H 0.525330 0.176335 0.376388 0.043 Uiso 1 1 calc R U . . .
C37 C 0.3676(3) 0.18975(18) 0.2842(2) 0.0606(10) Uani 1 1 d . . . . .
H37A H 0.286652 0.204358 0.279838 0.091 Uiso 1 1 calc R U . . .
H37B H 0.365997 0.142867 0.265750 0.091 Uiso 1 1 calc R U . . .
H37C H 0.399988 0.218576 0.249520 0.091 Uiso 1 1 calc R U . . .
C38 C 0.3944(3) 0.15251(15) 0.4295(2) 0.0551(9) Uani 1 1 d . . . . .
H38A H 0.443353 0.158685 0.486913 0.083 Uiso 1 1 calc R U . . .
H38B H 0.394744 0.104841 0.414495 0.083 Uiso 1 1 calc R U . . .
H38C H 0.312681 0.166833 0.423197 0.083 Uiso 1 1 calc R U . . .
C39 C 0.7099(2) 0.39805(13) 0.49218(16) 0.0321(6) Uani 1 1 d . . . . .
H39 H 0.771106 0.366454 0.483672 0.039 Uiso 1 1 calc R U . . .
C40 C 0.7134(3) 0.46280(13) 0.44455(18) 0.0405(7) Uani 1 1 d . . . . .
H40A H 0.652606 0.494083 0.450961 0.061 Uiso 1 1 calc R U . . .
H40B H 0.697790 0.452195 0.386058 0.061 Uiso 1 1 calc R U . . .
H40C H 0.792071 0.483693 0.466063 0.061 Uiso 1 1 calc R U . . .
C41 C 0.7417(3) 0.41320(17) 0.58475(18) 0.0567(9) Uani 1 1 d . . . . .
H41A H 0.823041 0.430786 0.604821 0.085 Uiso 1 1 calc R U . . .
H41B H 0.736004 0.371695 0.614492 0.085 Uiso 1 1 calc R U . . .
H41C H 0.686260 0.446801 0.594003 0.085 Uiso 1 1 calc R U . . .
N1 N 0.67718(16) 0.26435(9) 0.41632(11) 0.0201(4) Uani 1 1 d . . . . .
N2 N 0.86641(16) 0.25207(9) 0.34870(11) 0.0218(4) Uani 1 1 d . . . . .
O1 O 0.66889(14) 0.34759(8) 0.26934(9) 0.0254(4) Uani 1 1 d . . . . .
P1 P 0.61402(6) 0.36742(3) 0.17346(4) 0.02815(18) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 H 1.5413 . ?
Al1 N1 1.886(2) . ?
Al1 N2 1.885(2) . ?
Al1 O1 1.7378(17) . ?
C1 C8 1.393(4) . ?
C1 C12 1.390(4) . ?
C1 P1 1.835(3) . ?
C2 C3 1.390(4) . ?
C2 C16 1.404(3) . ?
C2 P1 1.825(3) . ?
C3 H3 0.9500 . ?
C3 C13 1.390(4) . ?
C4 C28 1.393(3) . ?
C4 C29 1.504(3) . ?
C4 N1 1.336(3) . ?
C5 C28 1.396(3) . ?
C5 C30 1.508(3) . ?
C5 N2 1.339(3) . ?
C6 C31 1.408(3) . ?
C6 C35 1.403(3) . ?
C6 N1 1.446(3) . ?
C7 C17 1.399(3) . ?
C7 C21 1.403(3) . ?
C7 N2 1.450(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.382(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.378(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.375(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.379(4) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.374(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.375(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.388(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.405(3) . ?
C17 C25 1.513(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.375(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.372(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.390(3) . ?
C21 C22 1.524(3) . ?
C22 H22 1.0000 . ?
C22 C23 1.529(4) . ?
C22 C24 1.527(4) . ?
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 H25 1.0000 . ?
C25 C26 1.537(4) . ?
C25 C27 1.528(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.385(3) . ?
C31 C39 1.518(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.373(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.379(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.388(3) . ?
C35 C36 1.515(3) . ?
C36 H36 1.0000 . ?
C36 C37 1.516(4) . ?
C36 C38 1.535(4) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39 1.0000 . ?
C39 C40 1.527(4) . ?
C39 C41 1.536(4) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
O1 P1 1.6121(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Al1 H 110.9 . . ?
N2 Al1 H 114.3 . . ?
N2 Al1 N1 96.81(8) . . ?
O1 Al1 H 112.4 . . ?
O1 Al1 N1 110.42(8) . . ?
O1 Al1 N2 111.06(9) . . ?
C8 C1 P1 125.5(2) . . ?
C12 C1 C8 117.8(3) . . ?
C12 C1 P1 116.7(2) . . ?
C3 C2 C16 117.8(3) . . ?
C3 C2 P1 121.78(19) . . ?
C16 C2 P1 120.1(2) . . ?
C2 C3 H3 119.3 . . ?
C13 C3 C2 121.3(3) . . ?
C13 C3 H3 119.3 . . ?
C28 C4 C29 117.0(2) . . ?
N1 C4 C28 123.1(2) . . ?
N1 C4 C29 119.9(2) . . ?
C28 C5 C30 117.4(2) . . ?
N2 C5 C28 122.3(2) . . ?
N2 C5 C30 120.3(2) . . ?
C31 C6 N1 119.0(2) . . ?
C35 C6 C31 120.7(2) . . ?
C35 C6 N1 120.2(2) . . ?
C17 C7 C21 122.1(2) . . ?
C17 C7 N2 119.9(2) . . ?
C21 C7 N2 117.9(2) . . ?
C1 C8 H8 119.5 . . ?
C9 C8 C1 120.9(3) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.1(3) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 119.9(3) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.0(3) . . ?
C12 C11 H11 120.0 . . ?
C1 C12 H12 119.3 . . ?
C11 C12 C1 121.3(3) . . ?
C11 C12 H12 119.3 . . ?
C3 C13 H13 120.0 . . ?
C14 C13 C3 120.0(3) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.0(3) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.5(3) . . ?
C16 C15 H15 119.7 . . ?
C2 C16 H16 119.8 . . ?
C15 C16 C2 120.4(3) . . ?
C15 C16 H16 119.8 . . ?
C7 C17 C18 117.4(2) . . ?
C7 C17 C25 123.0(2) . . ?
C18 C17 C25 119.6(2) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 120.9(2) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.5(2) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 119.3 . . ?
C19 C20 C21 121.3(2) . . ?
C21 C20 H20 119.3 . . ?
C7 C21 C22 121.2(2) . . ?
C20 C21 C7 117.6(2) . . ?
C20 C21 C22 121.1(2) . . ?
C21 C22 H22 107.4 . . ?
C21 C22 C23 112.4(2) . . ?
C21 C22 C24 112.5(2) . . ?
C23 C22 H22 107.4 . . ?
C24 C22 H22 107.4 . . ?
C24 C22 C23 109.4(2) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C17 C25 H25 107.8 . . ?
C17 C25 C26 112.5(2) . . ?
C17 C25 C27 110.7(2) . . ?
C26 C25 H25 107.8 . . ?
C27 C25 H25 107.8 . . ?
C27 C25 C26 110.1(2) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C4 C28 C5 127.5(2) . . ?
C4 C28 H28 116.2 . . ?
C5 C28 H28 116.2 . . ?
C4 C29 H29A 109.5 . . ?
C4 C29 H29B 109.5 . . ?
C4 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C5 C30 H30A 109.5 . . ?
C5 C30 H30B 109.5 . . ?
C5 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C6 C31 C39 122.4(2) . . ?
C32 C31 C6 118.1(2) . . ?
C32 C31 C39 119.5(2) . . ?
C31 C32 H32 119.0 . . ?
C33 C32 C31 121.9(2) . . ?
C33 C32 H32 119.0 . . ?
C32 C33 H33 120.3 . . ?
C32 C33 C34 119.5(2) . . ?
C34 C33 H33 120.3 . . ?
C33 C34 H34 119.3 . . ?
C33 C34 C35 121.4(2) . . ?
C35 C34 H34 119.3 . . ?
C6 C35 C36 122.3(2) . . ?
C34 C35 C6 118.4(2) . . ?
C34 C35 C36 119.2(2) . . ?
C35 C36 H36 107.7 . . ?
C35 C36 C37 112.3(2) . . ?
C35 C36 C38 110.5(2) . . ?
C37 C36 H36 107.7 . . ?
C37 C36 C38 110.8(3) . . ?
C38 C36 H36 107.7 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C31 C39 H39 108.2 . . ?
C31 C39 C40 111.8(2) . . ?
C31 C39 C41 110.3(2) . . ?
C40 C39 H39 108.2 . . ?
C40 C39 C41 110.1(2) . . ?
C41 C39 H39 108.2 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C4 N1 Al1 120.16(16) . . ?
C4 N1 C6 120.19(19) . . ?
C6 N1 Al1 119.42(14) . . ?
C5 N2 Al1 120.41(16) . . ?
C5 N2 C7 118.78(19) . . ?
C7 N2 Al1 120.56(14) . . ?
P1 O1 Al1 127.94(10) . . ?
C2 P1 C1 100.61(12) . . ?
O1 P1 C1 103.28(10) . . ?
O1 P1 C2 101.88(10) . . ?

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
Al1 O1 P1 C1 -130.79(14) . . . . ?
Al1 O1 P1 C2 125.15(14) . . . . ?
C1 C8 C9 C10 0.6(5) . . . . ?
C2 C3 C13 C14 0.9(4) . . . . ?
C3 C2 C16 C15 0.1(4) . . . . ?
C3 C2 P1 C1 -124.0(2) . . . . ?
C3 C2 P1 O1 -17.8(2) . . . . ?
C3 C13 C14 C15 -1.2(5) . . . . ?
C6 C31 C32 C33 -1.0(4) . . . . ?
C6 C31 C39 C40 119.3(3) . . . . ?
C6 C31 C39 C41 -117.8(3) . . . . ?
C6 C35 C36 C37 -117.9(3) . . . . ?
C6 C35 C36 C38 117.8(3) . . . . ?
C7 C17 C18 C19 0.8(4) . . . . ?
C7 C17 C25 C26 -130.9(3) . . . . ?
C7 C17 C25 C27 105.4(3) . . . . ?
C7 C21 C22 C23 -155.0(2) . . . . ?
C7 C21 C22 C24 80.9(3) . . . . ?
C8 C1 C12 C11 0.4(4) . . . . ?
C8 C1 P1 C2 22.8(3) . . . . ?
C8 C1 P1 O1 -82.3(3) . . . . ?
C8 C9 C10 C11 -0.7(5) . . . . ?
C9 C10 C11 C12 0.7(5) . . . . ?
C10 C11 C12 C1 -0.5(4) . . . . ?
C12 C1 C8 C9 -0.4(4) . . . . ?
C12 C1 P1 C2 -157.2(2) . . . . ?
C12 C1 P1 O1 97.8(2) . . . . ?
C13 C14 C15 C16 0.9(5) . . . . ?
C14 C15 C16 C2 -0.4(5) . . . . ?
C16 C2 C3 C13 -0.3(4) . . . . ?
C16 C2 P1 C1 63.0(2) . . . . ?
C16 C2 P1 O1 169.1(2) . . . . ?
C17 C7 C21 C20 -3.0(3) . . . . ?
C17 C7 C21 C22 176.2(2) . . . . ?
C17 C7 N2 Al1 -87.9(2) . . . . ?
C17 C7 N2 C5 86.4(3) . . . . ?
C17 C18 C19 C20 -2.0(4) . . . . ?
C18 C17 C25 C26 49.8(3) . . . . ?
C18 C17 C25 C27 -74.0(3) . . . . ?
C18 C19 C20 C21 0.7(4) . . . . ?
C19 C20 C21 C7 1.7(4) . . . . ?
C19 C20 C21 C22 -177.5(2) . . . . ?
C20 C21 C22 C23 24.1(3) . . . . ?
C20 C21 C22 C24 -99.9(3) . . . . ?
C21 C7 C17 C18 1.7(3) . . . . ?
C21 C7 C17 C25 -177.6(2) . . . . ?
C21 C7 N2 Al1 90.5(2) . . . . ?
C21 C7 N2 C5 -95.2(3) . . . . ?
C25 C17 C18 C19 -179.8(2) . . . . ?
C28 C4 N1 Al1 13.2(3) . . . . ?
C28 C4 N1 C6 -172.3(2) . . . . ?
C28 C5 N2 Al1 -16.2(3) . . . . ?
C28 C5 N2 C7 169.5(2) . . . . ?
C29 C4 C28 C5 -167.0(3) . . . . ?
C29 C4 N1 Al1 -168.16(18) . . . . ?
C29 C4 N1 C6 6.3(3) . . . . ?
C30 C5 C28 C4 168.9(3) . . . . ?
C30 C5 N2 Al1 164.9(2) . . . . ?
C30 C5 N2 C7 -9.4(3) . . . . ?
C31 C6 C35 C34 2.4(3) . . . . ?
C31 C6 C35 C36 -175.1(2) . . . . ?
C31 C6 N1 Al1 -95.8(2) . . . . ?
C31 C6 N1 C4 89.7(3) . . . . ?
C31 C32 C33 C34 1.6(4) . . . . ?
C32 C31 C39 C40 -61.0(3) . . . . ?
C32 C31 C39 C41 61.9(3) . . . . ?
C32 C33 C34 C35 -0.1(4) . . . . ?
C33 C34 C35 C6 -1.8(4) . . . . ?
C33 C34 C35 C36 175.7(2) . . . . ?
C34 C35 C36 C37 64.6(3) . . . . ?
C34 C35 C36 C38 -59.7(3) . . . . ?
C35 C6 C31 C32 -1.1(3) . . . . ?
C35 C6 C31 C39 178.6(2) . . . . ?
C35 C6 N1 Al1 80.2(2) . . . . ?
C35 C6 N1 C4 -94.3(3) . . . . ?
C39 C31 C32 C33 179.3(2) . . . . ?
N1 Al1 N2 C5 30.7(2) . . . . ?
N1 Al1 N2 C7 -155.08(17) . . . . ?
N1 Al1 O1 P1 -147.19(12) . . . . ?
N1 C4 C28 C5 11.7(4) . . . . ?
N1 C6 C31 C32 174.8(2) . . . . ?
N1 C6 C31 C39 -5.4(3) . . . . ?
N1 C6 C35 C34 -173.4(2) . . . . ?
N1 C6 C35 C36 9.1(3) . . . . ?
N2 Al1 N1 C4 -29.19(19) . . . . ?
N2 Al1 N1 C6 156.28(16) . . . . ?
N2 Al1 O1 P1 106.61(13) . . . . ?
N2 C5 C28 C4 -10.0(4) . . . . ?
N2 C7 C17 C18 -180.0(2) . . . . ?
N2 C7 C17 C25 0.7(3) . . . . ?
N2 C7 C21 C20 178.7(2) . . . . ?
N2 C7 C21 C22 -2.1(3) . . . . ?
O1 Al1 N1 C4 -144.70(17) . . . . ?
O1 Al1 N1 C6 40.78(18) . . . . ?
O1 Al1 N2 C5 145.73(18) . . . . ?
O1 Al1 N2 C7 -40.08(19) . . . . ?
P1 C1 C8 C9 179.7(3) . . . . ?
P1 C1 C12 C11 -179.7(2) . . . . ?
P1 C2 C3 C13 -173.5(2) . . . . ?
P1 C2 C16 C15 173.4(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# 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_cu_myh19_4_0m_a
_audit_block_doi                 10.5517/ccdc.csd.cc2m2dty
_database_code_depnum_ccdc_archive 'CCDC 2415390'
loop_
_audit_author_name
_audit_author_address
'Yinghua Ma'
;Ningxia university
China
;
_audit_update_record             
;
2025-01-08 deposited with the CCDC.	2025-01-22 downloaded from the CCDC.
;
_audit_creation_date             2025-01-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H55 Al N2 O2'
_chemical_formula_sum            'C35 H55 Al N2 O2'
_chemical_formula_weight         562.79
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'

_cell_length_a                   9.6913(4)
_cell_length_b                   17.2251(6)
_cell_length_c                   20.4705(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3417.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7818
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      74.496
_cell_measurement_theta_min      5.027
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.744
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.6794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0769 before and 0.0587 after correction.
The Ratio of minimum to maximum transmission is 0.9013.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.094
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1516
_diffrn_reflns_av_unetI/netI     0.0987
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            27994
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.640
_diffrn_reflns_theta_min         3.353
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.757
_reflns_Friedel_fraction_full    0.979
_reflns_Friedel_fraction_max     0.966
_reflns_number_gt                5733
_reflns_number_total             6910
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.883
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details 
;
 Flack x determined using 2100 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.49(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         6910
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0452
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0680P)²+0.0910P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1193
_refine_ls_wR_factor_ref         0.1269
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O4-C19A = O4-C19
 1.43 with sigma of 0.005
 C20A-C19A = C20-C19 = C21-C19 = C21A-C19A
 1.54 with sigma of 0.002
 C20A-C21A = C21-C20
 2.52 with sigma of 0.002
3. Others
 Fixed Sof: C19(0.5) H19(0.5) C21(0.5) H21A(0.5) H21B(0.5) H21C(0.5) C20(0.5)
 H20A(0.5) H20B(0.5) H20C(0.5) C20A(0.5) H20D(0.5) H20E(0.5) H20F(0.5)
 C19A(0.5) H19A(0.5) C21A(0.5) H21D(0.5) H21E(0.5) H21F(0.5)
4.a Ternary CH refined with riding coordinates:
 C34(H34), C6(H6), C9(H9), C16(H16), C30(H30), C19(H19), C19A(H19A)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C12(H12), C13(H13), C14(H14), C26(H26), C27(H27), C28(H28)
4.c Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C),
 C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C23(H23A,H23B,
 H23C), C25(H25A,H25B,H25C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,
 H33B,H33C), C21(H21A,H21B,H21C), C20(H20A,H20B,H20C), C20A(H20D,H20E,H20F),
 C21A(H21D,H21E,H21F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.32199(7) 0.62335(4) 0.25209(3) 0.02338(16) Uani 1 1 d . . . . .
N3 N 0.4388(2) 0.65447(13) 0.18184(9) 0.0233(4) Uani 1 1 d . . . . .
N2 N 0.4282(2) 0.66476(12) 0.32196(9) 0.0233(4) Uani 1 1 d . . . . .
O3 O 0.3275(3) 0.52426(11) 0.25823(9) 0.0392(5) Uani 1 1 d . . . . .
O4 O 0.1599(2) 0.66083(13) 0.24828(11) 0.0405(4) Uani 1 1 d D . . . .
C1 C 0.4447(3) 0.61167(17) 0.12073(11) 0.0293(5) Uani 1 1 d . . . . .
C2 C 0.5442(2) 0.75290(13) 0.24888(13) 0.0252(4) Uani 1 1 d . . . . .
H2 H 0.586582 0.802576 0.246893 0.030 Uiso 1 1 calc R U . . .
C35 C 0.8001(5) 0.5472(4) 0.1395(2) 0.0695(12) Uani 1 1 d . . . . .
H35A H 0.821809 0.505879 0.108202 0.104 Uiso 1 1 calc R U . . .
H35B H 0.864912 0.544807 0.176190 0.104 Uiso 1 1 calc R U . . .
H35C H 0.807884 0.597736 0.117888 0.104 Uiso 1 1 calc R U . . .
C34 C 0.6538(4) 0.5364(2) 0.16466(14) 0.0450(8) Uani 1 1 d . . . . .
H34 H 0.639489 0.572833 0.202081 0.054 Uiso 1 1 calc R U . . .
C3 C 0.5469(4) 0.55488(18) 0.11252(12) 0.0355(6) Uani 1 1 d . . . . .
C4 C 0.4199(3) 0.63291(16) 0.38789(10) 0.0280(5) Uani 1 1 d . . . . .
C5 C 0.5080(3) 0.57168(17) 0.40541(12) 0.0330(6) Uani 1 1 d . . . . .
C6 C 0.6106(4) 0.5358(2) 0.35880(13) 0.0406(7) Uani 1 1 d . . . . .
H6 H 0.583390 0.550778 0.313409 0.049 Uiso 1 1 calc R U . . .
C7 C 0.7555(6) 0.5666(5) 0.3711(3) 0.0922(19) Uani 1 1 d . . . . .
H7A H 0.761196 0.620703 0.356611 0.138 Uiso 1 1 calc R U . . .
H7B H 0.822332 0.535208 0.346685 0.138 Uiso 1 1 calc R U . . .
H7C H 0.776350 0.563609 0.417866 0.138 Uiso 1 1 calc R U . . .
C8 C 0.2424(5) 0.8001(2) 0.45680(17) 0.0537(9) Uani 1 1 d . . . . .
H8A H 0.179754 0.841016 0.441702 0.081 Uiso 1 1 calc R U . . .
H8B H 0.338033 0.817815 0.452451 0.081 Uiso 1 1 calc R U . . .
H8C H 0.222982 0.788273 0.502720 0.081 Uiso 1 1 calc R U . . .
C9 C 0.2209(4) 0.7264(2) 0.41509(13) 0.0420(7) Uani 1 1 d . . . . .
H9 H 0.234841 0.740576 0.368187 0.050 Uiso 1 1 calc R U . . .
C10 C 0.0726(5) 0.6969(3) 0.4231(2) 0.0606(10) Uani 1 1 d . . . . .
H10A H 0.058455 0.679669 0.468269 0.091 Uiso 1 1 calc R U . . .
H10B H 0.056816 0.653323 0.393305 0.091 Uiso 1 1 calc R U . . .
H10C H 0.007865 0.738908 0.413012 0.091 Uiso 1 1 calc R U . . .
C11 C 0.3224(4) 0.66291(18) 0.43220(12) 0.0353(6) Uani 1 1 d . . . . .
C12 C 0.3198(4) 0.6321(2) 0.49551(13) 0.0479(8) Uani 1 1 d . . . . .
H12 H 0.254947 0.651636 0.526180 0.057 Uiso 1 1 calc R U . . .
C13 C 0.4092(5) 0.5741(2) 0.51430(13) 0.0497(9) Uani 1 1 d . . . . .
H13 H 0.407390 0.555044 0.557840 0.060 Uiso 1 1 calc R U . . .
C14 C 0.5016(4) 0.5436(2) 0.46957(13) 0.0432(7) Uani 1 1 d . . . . .
H14 H 0.561747 0.502918 0.482617 0.052 Uiso 1 1 calc R U . . .
C15 C 0.6078(8) 0.4472(3) 0.3632(2) 0.0832(19) Uani 1 1 d . . . . .
H15A H 0.638689 0.430942 0.406638 0.125 Uiso 1 1 calc R U . . .
H15B H 0.669262 0.425286 0.329960 0.125 Uiso 1 1 calc R U . . .
H15C H 0.513465 0.428690 0.355712 0.125 Uiso 1 1 calc R U . . .
C16 C 0.2373(4) 0.46224(19) 0.26268(15) 0.0456(7) Uani 1 1 d . . . . .
H16 H 0.294906 0.414976 0.270457 0.055 Uiso 1 1 calc R U . . .
C17 C 0.1432(6) 0.4703(3) 0.3210(2) 0.0752(15) Uani 1 1 d . . . . .
H17A H 0.198218 0.482327 0.359832 0.113 Uiso 1 1 calc R U . . .
H17B H 0.093303 0.421492 0.327828 0.113 Uiso 1 1 calc R U . . .
H17C H 0.077051 0.512271 0.313075 0.113 Uiso 1 1 calc R U . . .
C18 C 0.1623(5) 0.4493(3) 0.19944(19) 0.0623(11) Uani 1 1 d . . . . .
H18A H 0.104749 0.494573 0.189643 0.094 Uiso 1 1 calc R U . . .
H18B H 0.103818 0.403072 0.203182 0.094 Uiso 1 1 calc R U . . .
H18C H 0.229423 0.441687 0.164197 0.094 Uiso 1 1 calc R U . . .
C22 C 0.5213(3) 0.71602(15) 0.18889(11) 0.0245(5) Uani 1 1 d . . . . .
C23 C 0.6019(3) 0.7467(2) 0.13162(12) 0.0359(6) Uani 1 1 d . . . . .
H23A H 0.685147 0.715207 0.125464 0.054 Uiso 1 1 calc R U . . .
H23B H 0.628329 0.800723 0.139960 0.054 Uiso 1 1 calc R U . . .
H23C H 0.544893 0.744152 0.092154 0.054 Uiso 1 1 calc R U . . .
C24 C 0.5121(3) 0.72531(15) 0.31162(11) 0.0255(5) Uani 1 1 d . . . . .
C25 C 0.5817(4) 0.76635(19) 0.36771(12) 0.0373(7) Uani 1 1 d . . . . .
H25A H 0.522972 0.808957 0.382945 0.056 Uiso 1 1 calc R U . . .
H25B H 0.670645 0.787203 0.353131 0.056 Uiso 1 1 calc R U . . .
H25C H 0.596876 0.729552 0.403517 0.056 Uiso 1 1 calc R U . . .
C26 C 0.5533(5) 0.5143(2) 0.05347(15) 0.0487(8) Uani 1 1 d . . . . .
H26 H 0.622938 0.476186 0.047222 0.058 Uiso 1 1 calc R U . . .
C27 C 0.4595(5) 0.5290(3) 0.00393(15) 0.0597(11) Uani 1 1 d . . . . .
H27 H 0.464183 0.500791 -0.035902 0.072 Uiso 1 1 calc R U . . .
C28 C 0.3604(4) 0.5842(3) 0.01276(14) 0.0536(10) Uani 1 1 d . . . . .
H28 H 0.297086 0.594228 -0.021660 0.064 Uiso 1 1 calc R U . . .
C29 C 0.3488(4) 0.6265(2) 0.07085(12) 0.0392(7) Uani 1 1 d . . . . .
C30 C 0.2377(4) 0.6880(2) 0.07654(13) 0.0448(8) Uani 1 1 d . . . . .
H30 H 0.235595 0.706292 0.122892 0.054 Uiso 1 1 calc R U . . .
C31 C 0.2668(5) 0.7584(3) 0.0328(2) 0.0639(11) Uani 1 1 d . . . . .
H31A H 0.352496 0.783504 0.046911 0.096 Uiso 1 1 calc R U . . .
H31B H 0.190260 0.795383 0.036306 0.096 Uiso 1 1 calc R U . . .
H31C H 0.276057 0.741317 -0.012603 0.096 Uiso 1 1 calc R U . . .
C32 C 0.0957(5) 0.6535(3) 0.0604(2) 0.0640(11) Uani 1 1 d . . . . .
H32A H 0.093073 0.638483 0.014221 0.096 Uiso 1 1 calc R U . . .
H32B H 0.024007 0.692346 0.068887 0.096 Uiso 1 1 calc R U . . .
H32C H 0.079347 0.607715 0.087700 0.096 Uiso 1 1 calc R U . . .
C33 C 0.6346(6) 0.4539(3) 0.18965(19) 0.0676(13) Uani 1 1 d . . . . .
H33A H 0.638952 0.417506 0.152872 0.101 Uiso 1 1 calc R U . . .
H33B H 0.544687 0.449361 0.211196 0.101 Uiso 1 1 calc R U . . .
H33C H 0.707938 0.441556 0.220957 0.101 Uiso 1 1 calc R U . . .
C19 C 0.0837(6) 0.7314(3) 0.2537(3) 0.0422(18) Uani 0.5 1 d D . P A 3
H19 H 0.071083 0.743451 0.301117 0.051 Uiso 0.5 1 calc R U P A 3
C21 C 0.1608(12) 0.7993(6) 0.2217(5) 0.055(3) Uani 0.5 1 d D . P A 3
H21A H 0.256776 0.799673 0.236830 0.083 Uiso 0.5 1 calc R U P A 3
H21B H 0.116176 0.848264 0.233804 0.083 Uiso 0.5 1 calc R U P A 3
H21C H 0.158791 0.793230 0.174137 0.083 Uiso 0.5 1 calc R U P A 3
C20 C -0.0595(7) 0.7214(6) 0.2226(5) 0.060(2) Uani 0.5 1 d D . P A 3
H20A H -0.049175 0.711533 0.175736 0.090 Uiso 0.5 1 calc R U P A 3
H20B H -0.113629 0.768787 0.229210 0.090 Uiso 0.5 1 calc R U P A 3
H20C H -0.106908 0.677443 0.243129 0.090 Uiso 0.5 1 calc R U P A 3
C20A C -0.0652(7) 0.7183(6) 0.2591(4) 0.055(2) Uani 0.5 1 d D . P A 4
H20D H -0.106304 0.667309 0.250399 0.083 Uiso 0.5 1 calc R U P A 4
H20E H -0.124227 0.758937 0.240648 0.083 Uiso 0.5 1 calc R U P A 4
H20F H -0.056838 0.725887 0.306378 0.083 Uiso 0.5 1 calc R U P A 4
C19A C 0.0780(6) 0.7224(4) 0.2277(3) 0.045(2) Uani 0.5 1 d D . P A 4
H19A H 0.066198 0.718102 0.179272 0.054 Uiso 0.5 1 calc R U P A 4
C21A C 0.1475(10) 0.8003(6) 0.2423(6) 0.056(3) Uani 0.5 1 d D . P A 4
H21D H 0.148082 0.809230 0.289616 0.083 Uiso 0.5 1 calc R U P A 4
H21E H 0.096367 0.842151 0.220733 0.083 Uiso 0.5 1 calc R U P A 4
H21F H 0.242580 0.799435 0.226037 0.083 Uiso 0.5 1 calc R U P A 4


_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 N3 1.907(2) . ?
Al1 N2 1.901(2) . ?
Al1 O3 1.712(2) . ?
Al1 O4 1.700(2) . ?
N3 C1 1.453(3) . ?
N3 C22 1.336(4) . ?
N2 C4 1.459(3) . ?
N2 C24 1.339(4) . ?
O3 C16 1.383(4) . ?
O4 C19 1.427(5) . ?
O4 C19A 1.390(5) . ?
C1 C3 1.402(5) . ?
C1 C29 1.404(4) . ?
C2 H2 0.9500 . ?
C2 C22 1.400(3) . ?
C2 C24 1.404(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C35 C34 1.520(6) . ?
C34 H34 1.0000 . ?
C34 C3 1.521(5) . ?
C34 C33 1.522(6) . ?
C3 C26 1.398(4) . ?
C4 C5 1.404(4) . ?
C4 C11 1.408(4) . ?
C5 C6 1.511(5) . ?
C5 C14 1.401(4) . ?
C6 H6 1.0000 . ?
C6 C7 1.522(7) . ?
C6 C15 1.528(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 C9 1.545(5) . ?
C9 H9 1.0000 . ?
C9 C10 1.532(5) . ?
C9 C11 1.512(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.401(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.377(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.384(5) . ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16 1.0000 . ?
C16 C17 1.508(5) . ?
C16 C18 1.501(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C22 C23 1.505(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.508(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26 0.9500 . ?
C26 C27 1.385(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.364(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.400(4) . ?
C29 C30 1.514(5) . ?
C30 H30 1.0000 . ?
C30 C31 1.533(6) . ?
C30 C32 1.535(6) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C19 H19 1.0000 . ?
C19 C21 1.534(3) . ?
C19 C20 1.536(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C20A C19A 1.532(3) . ?
C19A H19A 1.0000 . ?
C19A C21A 1.531(3) . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Al1 N3 98.06(9) . . ?
O3 Al1 N3 108.49(11) . . ?
O3 Al1 N2 107.58(10) . . ?
O4 Al1 N3 114.02(11) . . ?
O4 Al1 N2 113.11(11) . . ?
O4 Al1 O3 114.24(12) . . ?
C1 N3 Al1 121.99(18) . . ?
C22 N3 Al1 119.80(16) . . ?
C22 N3 C1 118.2(2) . . ?
C4 N2 Al1 121.65(17) . . ?
C24 N2 Al1 120.14(15) . . ?
C24 N2 C4 118.2(2) . . ?
C16 O3 Al1 139.0(3) . . ?
C19 O4 Al1 143.0(3) . . ?
C19A O4 Al1 146.2(3) . . ?
C3 C1 N3 119.0(2) . . ?
C3 C1 C29 120.5(2) . . ?
C29 C1 N3 120.5(3) . . ?
C22 C2 H2 116.1 . . ?
C22 C2 C24 127.8(2) . . ?
C24 C2 H2 116.1 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
C35 C34 H34 108.2 . . ?
C35 C34 C3 111.8(3) . . ?
C35 C34 C33 110.0(4) . . ?
C3 C34 H34 108.2 . . ?
C3 C34 C33 110.4(3) . . ?
C33 C34 H34 108.2 . . ?
C1 C3 C34 122.9(2) . . ?
C26 C3 C1 118.9(3) . . ?
C26 C3 C34 118.2(3) . . ?
C5 C4 N2 119.0(2) . . ?
C5 C4 C11 121.3(2) . . ?
C11 C4 N2 119.7(3) . . ?
C4 C5 C6 123.1(2) . . ?
C14 C5 C4 118.2(3) . . ?
C14 C5 C6 118.7(3) . . ?
C5 C6 H6 107.9 . . ?
C5 C6 C7 111.1(3) . . ?
C5 C6 C15 111.1(3) . . ?
C7 C6 H6 107.9 . . ?
C7 C6 C15 110.8(5) . . ?
C15 C6 H6 107.9 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
C8 C9 H9 108.1 . . ?
C10 C9 C8 109.8(3) . . ?
C10 C9 H9 108.1 . . ?
C11 C9 C8 112.3(3) . . ?
C11 C9 H9 108.1 . . ?
C11 C9 C10 110.2(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C4 C11 C9 123.6(2) . . ?
C12 C11 C4 118.0(3) . . ?
C12 C11 C9 118.5(3) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 C11 121.5(3) . . ?
C13 C12 H12 119.3 . . ?
C12 C13 H13 120.1 . . ?
C12 C13 C14 119.8(3) . . ?
C14 C13 H13 120.1 . . ?
C5 C14 H14 119.4 . . ?
C13 C14 C5 121.2(3) . . ?
C13 C14 H14 119.4 . . ?
C6 C15 H15A 109.5 . . ?
C6 C15 H15B 109.5 . . ?
C6 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O3 C16 H16 106.6 . . ?
O3 C16 C17 111.3(3) . . ?
O3 C16 C18 111.3(3) . . ?
C17 C16 H16 106.6 . . ?
C18 C16 H16 106.6 . . ?
C18 C16 C17 113.8(4) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C22 C2 123.4(2) . . ?
N3 C22 C23 120.4(2) . . ?
C2 C22 C23 116.2(2) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N2 C24 C2 122.9(2) . . ?
N2 C24 C25 121.1(2) . . ?
C2 C24 C25 116.0(2) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C3 C26 H26 119.6 . . ?
C27 C26 C3 120.8(4) . . ?
C27 C26 H26 119.6 . . ?
C26 C27 H27 120.2 . . ?
C28 C27 C26 119.5(3) . . ?
C28 C27 H27 120.2 . . ?
C27 C28 H28 118.9 . . ?
C27 C28 C29 122.2(3) . . ?
C29 C28 H28 118.9 . . ?
C1 C29 C30 122.8(3) . . ?
C28 C29 C1 118.0(3) . . ?
C28 C29 C30 119.1(3) . . ?
C29 C30 H30 107.9 . . ?
C29 C30 C31 112.2(3) . . ?
C29 C30 C32 110.5(3) . . ?
C31 C30 H30 107.9 . . ?
C31 C30 C32 110.2(3) . . ?
C32 C30 H30 107.9 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O4 C19 H19 108.4 . . ?
O4 C19 C21 111.3(7) . . ?
O4 C19 C20 109.9(5) . . ?
C21 C19 H19 108.4 . . ?
C21 C19 C20 110.4(3) . . ?
C20 C19 H19 108.4 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C19A C20A H20D 109.5 . . ?
C19A C20A H20E 109.5 . . ?
C19A C20A H20F 109.5 . . ?
O4 C19A C20A 110.8(6) . . ?
O4 C19A H19A 108.0 . . ?
O4 C19A C21A 111.0(7) . . ?
C20A C19A H19A 108.0 . . ?
C20A C19A C21A 110.9(3) . . ?
C21A C19A H19A 108.0 . . ?
C19A C21A H21D 109.5 . . ?
C19A C21A H21E 109.5 . . ?
C19A C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 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
Al1 N3 C1 C3 -94.4(3) . . . . ?
Al1 N3 C1 C29 85.1(3) . . . . ?
Al1 N3 C22 C2 10.5(4) . . . . ?
Al1 N3 C22 C23 -173.1(2) . . . . ?
Al1 N2 C4 C5 88.9(3) . . . . ?
Al1 N2 C4 C11 -89.9(3) . . . . ?
Al1 N2 C24 C2 -10.9(4) . . . . ?
Al1 N2 C24 C25 171.2(2) . . . . ?
Al1 O3 C16 C17 -57.7(5) . . . . ?
Al1 O3 C16 C18 70.4(4) . . . . ?
Al1 O4 C19 C21 39.7(7) . . . . ?
Al1 O4 C19 C20 162.3(5) . . . . ?
Al1 O4 C19A C20A -166.6(5) . . . . ?
Al1 O4 C19A C21A -43.0(8) . . . . ?
N3 Al1 O3 C16 -130.3(3) . . . . ?
N3 Al1 O4 C19 -68.8(5) . . . . ?
N3 Al1 O4 C19A -29.3(7) . . . . ?
N3 C1 C3 C34 -0.7(5) . . . . ?
N3 C1 C3 C26 -179.4(3) . . . . ?
N3 C1 C29 C28 179.3(3) . . . . ?
N3 C1 C29 C30 1.5(5) . . . . ?
N2 Al1 O3 C16 124.5(3) . . . . ?
N2 Al1 O4 C19 42.1(6) . . . . ?
N2 Al1 O4 C19A 81.6(6) . . . . ?
N2 C4 C5 C6 -1.0(4) . . . . ?
N2 C4 C5 C14 177.9(3) . . . . ?
N2 C4 C11 C9 1.5(4) . . . . ?
N2 C4 C11 C12 -178.5(3) . . . . ?
O3 Al1 O4 C19 165.6(5) . . . . ?
O3 Al1 O4 C19A -154.9(6) . . . . ?
O4 Al1 O3 C16 -1.9(3) . . . . ?
C1 N3 C22 C2 -167.6(3) . . . . ?
C1 N3 C22 C23 8.8(4) . . . . ?
C1 C3 C26 C27 -0.8(6) . . . . ?
C1 C29 C30 C31 108.2(4) . . . . ?
C1 C29 C30 C32 -128.5(3) . . . . ?
C35 C34 C3 C1 -122.0(4) . . . . ?
C35 C34 C3 C26 56.7(5) . . . . ?
C34 C3 C26 C27 -179.5(4) . . . . ?
C3 C1 C29 C28 -1.2(5) . . . . ?
C3 C1 C29 C30 -179.0(3) . . . . ?
C3 C26 C27 C28 0.6(7) . . . . ?
C4 N2 C24 C2 170.0(2) . . . . ?
C4 N2 C24 C25 -7.9(4) . . . . ?
C4 C5 C6 C7 100.7(4) . . . . ?
C4 C5 C6 C15 -135.5(4) . . . . ?
C4 C5 C14 C13 1.3(5) . . . . ?
C4 C11 C12 C13 -0.2(5) . . . . ?
C5 C4 C11 C9 -177.3(3) . . . . ?
C5 C4 C11 C12 2.8(4) . . . . ?
C6 C5 C14 C13 -179.7(3) . . . . ?
C8 C9 C11 C4 -117.6(3) . . . . ?
C8 C9 C11 C12 62.3(4) . . . . ?
C9 C11 C12 C13 179.9(3) . . . . ?
C10 C9 C11 C4 119.6(3) . . . . ?
C10 C9 C11 C12 -60.5(4) . . . . ?
C11 C4 C5 C6 177.8(3) . . . . ?
C11 C4 C5 C14 -3.3(4) . . . . ?
C11 C12 C13 C14 -1.8(6) . . . . ?
C12 C13 C14 C5 1.2(6) . . . . ?
C14 C5 C6 C7 -78.3(5) . . . . ?
C14 C5 C6 C15 45.6(5) . . . . ?
C22 N3 C1 C3 83.7(3) . . . . ?
C22 N3 C1 C29 -96.8(3) . . . . ?
C22 C2 C24 N2 -14.0(4) . . . . ?
C22 C2 C24 C25 164.1(3) . . . . ?
C24 N2 C4 C5 -92.0(3) . . . . ?
C24 N2 C4 C11 89.2(3) . . . . ?
C24 C2 C22 N3 14.2(4) . . . . ?
C24 C2 C22 C23 -162.4(3) . . . . ?
C26 C27 C28 C29 -0.7(7) . . . . ?
C27 C28 C29 C1 1.0(6) . . . . ?
C27 C28 C29 C30 178.8(4) . . . . ?
C28 C29 C30 C31 -69.6(5) . . . . ?
C28 C29 C30 C32 53.8(5) . . . . ?
C29 C1 C3 C34 179.8(3) . . . . ?
C29 C1 C3 C26 1.1(5) . . . . ?
C33 C34 C3 C1 115.3(4) . . . . ?
C33 C34 C3 C26 -66.1(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# 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_cu_myh16_6_0ma_a_sq
_audit_block_doi                 10.5517/ccdc.csd.cc2m2w1n
_database_code_depnum_ccdc_archive 'CCDC 2415831'
loop_
_audit_author_name
_audit_author_address
'Yinghua Ma'
;Ningxia university
China
;
_audit_update_record             
;
2025-01-09 deposited with the CCDC.	2025-01-22 downloaded from the CCDC.
;
_audit_creation_date             2025-01-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H51 Al N2 O2'
_chemical_formula_sum            'C41 H51 Al N2 O2'
_chemical_formula_weight         630.81
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_H-M_alt        'C m c e'
_space_group_name_Hall           '-C 2bc 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, -z'
'-x+1/2, y, -z+1/2'
'-x+1/2, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, -z'
'-x+1, y+1/2, -z+1/2'
'-x+1, -y+1/2, z+1/2'
'-x, -y, -z'
'-x, y, z'
'x-1/2, -y, z-1/2'
'x-1/2, y, -z-1/2'
'-x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, z'
'x, -y+1/2, z-1/2'
'x, y+1/2, -z-1/2'

_cell_length_a                   21.5775(7)
_cell_length_b                   24.3473(7)
_cell_length_c                   16.4561(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8645.3(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4095
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      70.815
_cell_measurement_theta_min      3.834
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.638
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.6772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0952 before and 0.0758 after correction.
The Ratio of minimum to maximum transmission is 0.8984.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    0.969
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2720
_exptl_crystal_size_max          0.105
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.075
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1383
_diffrn_reflns_av_unetI/netI     0.0592
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            57909
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.805
_diffrn_reflns_theta_min         3.835
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3235
_reflns_number_total             4529
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.740
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       0.00023(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.677
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4529
_refine_ls_number_restraints     87
_refine_ls_R_factor_all          0.1407
_refine_ls_R_factor_gt           0.1148
_refine_ls_restrained_S_all      0.679
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0200P)²+200.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2459
_refine_ls_wR_factor_ref         0.2631
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C9-C27 = C9-C8 = C26-C25 = C19-C18 = C23-C18 = C23-C22 = C22-C21 = C21-C20 =
 C20-C19 = C25_$1-C27
 1.4 with sigma of 0.01
 C26-C10 = C8-C10
 1.4 with sigma of 0.002
3. Rigid bond restraints
 C10, C8, C26, C9, C27, C25
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
C10 \\sim C8 \\sim C26 \\sim C27 \\sim C25 \\sim C9: within 2A with sigma of
0.02 and sigma for terminal atoms of 0.04 within 2A
Uanis(C8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Fixed Sof: C8(0.5) H8(0.5) C9(0.5) H9(0.5) C25(0.5) H25(0.5) C26(0.5)
 H26(0.5) C27(0.5) H27(0.5)
6.a Ternary CH refined with riding coordinates:
 C24(H24), C6(H6)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C12(H12), C13(H13), C14(H14), C19(H19), C20(H20), C21(H21), C22(H22),
 C23(H23), C8(H8), C9(H9), C25(H25), C26(H26), C27(H27)
6.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C7(H7A,H7B,H7C), C11(H11A,H11B,H11C), C15(H15A,H15B,H15C),
 C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.500000 0.22614(8) 0.37049(11) 0.0421(5) Uani 1 2 d S T P . .
N1 N 0.56512(18) 0.22720(16) 0.4449(2) 0.0456(9) Uani 1 1 d . . . . .
O2 O 0.500000 0.16597(19) 0.3183(3) 0.0535(12) Uani 1 2 d S T P . .
O3 O 0.500000 0.27995(19) 0.3028(3) 0.0515(12) Uani 1 2 d S T P . .
C2 C 0.500000 0.2558(3) 0.5548(4) 0.0524(17) Uani 1 2 d S T P . .
H2 H 0.500001 0.273573 0.606254 0.063 Uiso 1 2 calc R U P . .
C1 C 0.6524(3) 0.3243(2) 0.2864(3) 0.0628(14) Uani 1 1 d . . . . .
H1A H 0.693015 0.319010 0.260983 0.094 Uiso 1 1 calc R U . . .
H1B H 0.640801 0.363132 0.283532 0.094 Uiso 1 1 calc R U . . .
H1C H 0.621370 0.302172 0.257577 0.094 Uiso 1 1 calc R U . . .
C24 C 0.6553(2) 0.3062(2) 0.3753(3) 0.0520(12) Uani 1 1 d . . . . .
H24 H 0.614253 0.314012 0.401052 0.062 Uiso 1 1 calc R U . . .
C3 C 0.6683(2) 0.2455(2) 0.3831(3) 0.0501(11) Uani 1 1 d . . . . .
C4 C 0.6263(2) 0.2078(2) 0.4176(3) 0.0482(11) Uani 1 1 d . . . . .
C5 C 0.6401(3) 0.1524(2) 0.4242(4) 0.0645(15) Uani 1 1 d . . . . .
C6 C 0.5977(3) 0.1117(3) 0.4664(5) 0.086(2) Uani 1 1 d . . . . .
H6 H 0.557257 0.130602 0.476030 0.103 Uiso 1 1 calc R U . . .
C7 C 0.5844(3) 0.0607(3) 0.4139(5) 0.099(3) Uani 1 1 d . . . . .
H7A H 0.564037 0.072033 0.363393 0.149 Uiso 1 1 calc R U . . .
H7B H 0.557316 0.035544 0.443798 0.149 Uiso 1 1 calc R U . . .
H7C H 0.623515 0.042127 0.401041 0.149 Uiso 1 1 calc R U . . .
C10 C 0.500000 0.1452(3) 0.2450(5) 0.077(2) Uani 1 2 d DS TU P . .
C11 C 0.7050(4) 0.3396(3) 0.4200(4) 0.091(2) Uani 1 1 d . . . . .
H11A H 0.744380 0.336842 0.390731 0.137 Uiso 1 1 calc R U . . .
H11B H 0.710098 0.325165 0.475218 0.137 Uiso 1 1 calc R U . . .
H11C H 0.692177 0.378198 0.422791 0.137 Uiso 1 1 calc R U . . .
C12 C 0.7237(2) 0.2244(2) 0.3524(3) 0.0587(14) Uani 1 1 d . . . . .
H12 H 0.752336 0.248800 0.327560 0.070 Uiso 1 1 calc R U . . .
C13 C 0.7383(3) 0.1694(3) 0.3568(4) 0.0701(16) Uani 1 1 d . . . . .
H13 H 0.776163 0.156013 0.334916 0.084 Uiso 1 1 calc R U . . .
C14 C 0.6963(3) 0.1338(3) 0.3943(4) 0.0749(18) Uani 1 1 d . . . . .
H14 H 0.706554 0.096017 0.399338 0.090 Uiso 1 1 calc R U . . .
C15 C 0.6239(4) 0.0953(3) 0.5502(5) 0.107(3) Uani 1 1 d . . . . .
H15A H 0.663397 0.075966 0.542933 0.160 Uiso 1 1 calc R U . . .
H15B H 0.594425 0.071121 0.577963 0.160 Uiso 1 1 calc R U . . .
H15C H 0.630660 0.128372 0.582967 0.160 Uiso 1 1 calc R U . . .
C16 C 0.5587(2) 0.2444(2) 0.5217(3) 0.0488(11) Uani 1 1 d . . . . .
C17 C 0.6140(3) 0.2513(3) 0.5752(3) 0.0725(17) Uani 1 1 d . . . . .
H17A H 0.640421 0.218719 0.571141 0.109 Uiso 1 1 calc R U . . .
H17B H 0.600427 0.256074 0.631578 0.109 Uiso 1 1 calc R U . . .
H17C H 0.637436 0.283787 0.557948 0.109 Uiso 1 1 calc R U . . .
C18 C 0.500000 0.3358(3) 0.3010(4) 0.0469(15) Uani 1 2 d DS T P . .
C19 C 0.500000 0.3615(3) 0.2252(4) 0.0536(18) Uani 1 2 d DS T P . .
H19 H 0.500000 0.340565 0.176467 0.064 Uiso 1 2 calc R U P . .
C20 C 0.500000 0.4188(3) 0.2228(4) 0.064(2) Uani 1 2 d DS T P . .
H20 H 0.500000 0.436676 0.171484 0.077 Uiso 1 2 calc R U P . .
C21 C 0.500000 0.4508(3) 0.2929(5) 0.073(2) Uani 1 2 d DS T P . .
H21 H 0.500000 0.489750 0.290098 0.088 Uiso 1 2 calc R U P . .
C22 C 0.500000 0.4238(3) 0.3669(5) 0.069(2) Uani 1 2 d DS T P . .
H22 H 0.500000 0.444865 0.415503 0.082 Uiso 1 2 calc R U P . .
C23 C 0.500000 0.3661(3) 0.3727(4) 0.0543(17) Uani 1 2 d DS T P . .
H23 H 0.500000 0.348364 0.424118 0.065 Uiso 1 2 calc R U P . .
C8 C 0.4386(2) 0.1382(6) 0.2191(7) 0.078(3) Uani 0.5 1 d D U P . .
H8 H 0.408063 0.150602 0.256425 0.094 Uiso 0.5 1 calc R U P . .
C9 C 0.4146(7) 0.1153(5) 0.1456(5) 0.078(3) Uani 0.5 1 d D U P . .
H9 H 0.371610 0.112985 0.133492 0.094 Uiso 0.5 1 calc R U P . .
C25 C 0.4776(7) 0.1042(8) 0.1195(8) 0.087(4) Uani 0.5 1 d D U P . .
H25 H 0.446934 0.091643 0.082394 0.105 Uiso 0.5 1 calc R U P . .
C26 C 0.4542(5) 0.1271(6) 0.1913(7) 0.090(4) Uani 0.5 1 d D U P . .
H26 H 0.411090 0.130113 0.202428 0.108 Uiso 0.5 1 calc R U P . .
C27 C 0.4612(7) 0.0967(9) 0.0936(9) 0.091(4) Uani 0.5 1 d D U P . .
H27 H 0.451817 0.079726 0.043070 0.109 Uiso 0.5 1 calc R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 N1 1.864(4) . ?
Al1 N1 1.864(4) 10_655 ?
Al1 O2 1.698(5) . ?
Al1 O3 1.719(5) . ?
N1 C4 1.472(6) . ?
N1 C16 1.338(6) . ?
O2 C10 1.308(9) . ?
O3 C18 1.359(7) . ?
C2 H2 0.9500 . ?
C2 C16 1.407(6) 10_655 ?
C2 C16 1.407(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C24 1.529(7) . ?
C24 H24 1.0000 . ?
C24 C3 1.510(7) . ?
C24 C11 1.534(8) . ?
C3 C4 1.409(7) . ?
C3 C12 1.395(7) . ?
C4 C5 1.387(7) . ?
C5 C6 1.517(8) . ?
C5 C14 1.384(8) . ?
C6 H6 1.0000 . ?
C6 C7 1.539(10) . ?
C6 C15 1.543(10) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C10 C8 1.403(2) 10_655 ?
C10 C8 1.402(2) . ?
C10 C26 1.398(2) 10_655 ?
C10 C26 1.398(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12 0.9500 . ?
C12 C13 1.377(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.398(8) . ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.493(7) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.397(7) . ?
C18 C23 1.392(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.396(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.391(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.384(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.407(7) . ?
C23 H23 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.429(8) . ?
C9 H9 0.9500 . ?
C9 C27 1.397(10) . ?
C25 H25 0.9500 . ?
C25 C26 1.969(18) 10_655 ?
C25 C26 1.401(9) . ?
C25 C27 1.400(9) 10_655 ?
C26 H26 0.9500 . ?
C27 H27 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
N1 Al1 N1 97.9(3) 10_655 . ?
O2 Al1 N1 110.11(17) . . ?
O2 Al1 N1 110.11(17) . 10_655 ?
O2 Al1 O3 109.3(2) . . ?
O3 Al1 N1 114.50(16) . . ?
O3 Al1 N1 114.50(16) . 10_655 ?
C4 N1 Al1 118.2(3) . . ?
C16 N1 Al1 123.1(3) . . ?
C16 N1 C4 118.7(4) . . ?
C10 O2 Al1 143.1(5) . . ?
C18 O3 Al1 140.9(4) . . ?
C16 C2 H2 115.8 . . ?
C16 C2 H2 115.8 10_655 . ?
C16 C2 C16 128.3(6) . 10_655 ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C24 C1 H1A 109.5 . . ?
C24 C1 H1B 109.5 . . ?
C24 C1 H1C 109.5 . . ?
C1 C24 H24 108.3 . . ?
C1 C24 C11 109.7(5) . . ?
C3 C24 C1 111.7(4) . . ?
C3 C24 H24 108.3 . . ?
C3 C24 C11 110.4(5) . . ?
C11 C24 H24 108.3 . . ?
C4 C3 C24 123.5(5) . . ?
C12 C3 C24 119.3(5) . . ?
C12 C3 C4 117.2(5) . . ?
C3 C4 N1 119.4(4) . . ?
C5 C4 N1 118.7(4) . . ?
C5 C4 C3 121.8(5) . . ?
C4 C5 C6 122.8(5) . . ?
C14 C5 C4 118.5(5) . . ?
C14 C5 C6 118.6(5) . . ?
C5 C6 H6 107.3 . . ?
C5 C6 C7 112.4(6) . . ?
C5 C6 C15 110.9(6) . . ?
C7 C6 H6 107.3 . . ?
C7 C6 C15 111.2(6) . . ?
C15 C6 H6 107.3 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O2 C10 C8 109.1(6) . . ?
O2 C10 C8 109.1(6) . 10_655 ?
O2 C10 C26 134.9(6) . . ?
O2 C10 C26 134.9(6) . 10_655 ?
C8 C10 C8 141.7(11) . 10_655 ?
C26 C10 C8 25.9(6) . . ?
C26 C10 C8 25.9(6) 10_655 10_655 ?
C26 C10 C8 115.9(10) 10_655 . ?
C26 C10 C8 115.9(10) . 10_655 ?
C26 C10 C26 90.0(12) . 10_655 ?
C24 C11 H11A 109.5 . . ?
C24 C11 H11B 109.5 . . ?
C24 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C3 C12 H12 118.8 . . ?
C13 C12 C3 122.4(5) . . ?
C13 C12 H12 118.8 . . ?
C12 C13 H13 120.7 . . ?
C12 C13 C14 118.5(6) . . ?
C14 C13 H13 120.7 . . ?
C5 C14 C13 121.5(6) . . ?
C5 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C6 C15 H15A 109.5 . . ?
C6 C15 H15B 109.5 . . ?
C6 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 C16 C2 121.5(5) . . ?
N1 C16 C17 120.6(5) . . ?
C2 C16 C17 117.9(5) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O3 C18 C19 117.9(6) . . ?
O3 C18 C23 120.8(5) . . ?
C23 C18 C19 121.3(6) . . ?
C18 C19 H19 120.9 . . ?
C20 C19 C18 118.2(6) . . ?
C20 C19 H19 120.9 . . ?
C19 C20 H20 118.8 . . ?
C21 C20 C19 122.4(7) . . ?
C21 C20 H20 118.8 . . ?
C20 C21 H21 121.2 . . ?
C22 C21 C20 117.6(7) . . ?
C22 C21 H21 121.2 . . ?
C21 C22 H22 118.9 . . ?
C21 C22 C23 122.2(7) . . ?
C23 C22 H22 118.9 . . ?
C18 C23 C22 118.2(6) . . ?
C18 C23 H23 120.9 . . ?
C22 C23 H23 120.9 . . ?
C10 C8 H8 114.8 . . ?
C10 C8 C9 130.4(11) . . ?
C9 C8 H8 114.8 . . ?
C8 C9 H9 123.7 . . ?
C27 C9 C8 112.6(12) . . ?
C27 C9 H9 123.7 . . ?
C26 C25 H25 175.6 10_655 . ?
C26 C25 H25 114.8 . . ?
C26 C25 C26 69.5(7) . 10_655 ?
C27 C25 H25 114.8 10_655 . ?
C27 C25 C26 60.9(7) 10_655 10_655 ?
C27 C25 C26 130.4(11) 10_655 . ?
C10 C26 C25 113.8(11) . . ?
C10 C26 H26 123.1 . . ?
C25 C26 H26 123.1 . . ?
C9 C27 C25 116.8(11) . 10_655 ?
C9 C27 H27 121.6 . . ?
C25 C27 H27 121.6 10_655 . ?

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
Al1 N1 C4 C3 89.8(5) . . . . ?
Al1 N1 C4 C5 -88.0(5) . . . . ?
Al1 N1 C16 C2 8.9(7) . . . . ?
Al1 N1 C16 C17 -171.9(4) . . . . ?
Al1 O2 C10 C8 -89.7(9) . . . . ?
Al1 O2 C10 C8 89.7(9) . . . 10_655 ?
Al1 O2 C10 C26 93.8(13) . . . 10_655 ?
Al1 O2 C10 C26 -93.8(13) . . . . ?
Al1 O3 C18 C19 180.000(1) . . . . ?
Al1 O3 C18 C23 0.000(2) . . . . ?
N1 Al1 N1 C4 159.1(3) 10_655 . . . ?
N1 Al1 N1 C16 -20.4(5) 10_655 . . . ?
N1 Al1 O2 C10 -126.58(15) . . . . ?
N1 Al1 O2 C10 126.59(15) 10_655 . . . ?
N1 Al1 O3 C18 -55.96(16) . . . . ?
N1 Al1 O3 C18 55.96(16) 10_655 . . . ?
N1 C4 C5 C6 -6.7(9) . . . . ?
N1 C4 C5 C14 176.4(5) . . . . ?
O2 Al1 N1 C4 44.3(4) . . . . ?
O2 Al1 N1 C16 -135.3(4) . . . . ?
O2 Al1 O3 C18 180.000(1) . . . . ?
O2 C10 C8 C9 -177.4(14) . . . . ?
O2 C10 C26 C25 -175.8(13) . . . . ?
O3 Al1 N1 C4 -79.3(4) . . . . ?
O3 Al1 N1 C16 101.1(4) . . . . ?
O3 Al1 O2 C10 0.000(1) . . . . ?
O3 C18 C19 C20 180.000(1) . . . . ?
O3 C18 C23 C22 180.000(2) . . . . ?
C1 C24 C3 C4 -116.2(5) . . . . ?
C1 C24 C3 C12 61.5(6) . . . . ?
C24 C3 C4 N1 2.7(7) . . . . ?
C24 C3 C4 C5 -179.6(5) . . . . ?
C24 C3 C12 C13 -179.4(5) . . . . ?
C3 C4 C5 C6 175.6(6) . . . . ?
C3 C4 C5 C14 -1.4(9) . . . . ?
C3 C12 C13 C14 -0.7(9) . . . . ?
C4 N1 C16 C2 -170.7(5) . . . . ?
C4 N1 C16 C17 8.6(7) . . . . ?
C4 C3 C12 C13 -1.6(8) . . . . ?
C4 C5 C6 C7 129.5(6) . . . . ?
C4 C5 C6 C15 -105.3(7) . . . . ?
C4 C5 C14 C13 -1.1(10) . . . . ?
C6 C5 C14 C13 -178.1(6) . . . . ?
C10 C8 C9 C27 1(2) . . . . ?
C11 C24 C3 C4 121.5(6) . . . . ?
C11 C24 C3 C12 -60.7(6) . . . . ?
C12 C3 C4 N1 -175.1(4) . . . . ?
C12 C3 C4 C5 2.6(8) . . . . ?
C12 C13 C14 C5 2.1(10) . . . . ?
C14 C5 C6 C7 -53.6(8) . . . . ?
C14 C5 C6 C15 71.7(9) . . . . ?
C16 N1 C4 C3 -90.6(6) . . . . ?
C16 N1 C4 C5 91.6(6) . . . . ?
C16 C2 C16 N1 10.2(11) 10_655 . . . ?
C16 C2 C16 C17 -169.1(5) 10_655 . . . ?
C18 C19 C20 C21 0.000(2) . . . . ?
C19 C18 C23 C22 0.000(2) . . . . ?
C19 C20 C21 C22 0.000(2) . . . . ?
C20 C21 C22 C23 0.000(2) . . . . ?
C21 C22 C23 C18 0.000(2) . . . . ?
C23 C18 C19 C20 0.000(2) . . . . ?
C8 C10 C8 C9 3(4) 10_655 . . . ?
C8 C10 C26 C25 0.5(16) 10_655 . . . ?
C8 C10 C26 C25 175(4) . . . . ?
C8 C9 C27 C25 -1(3) . . . 10_655 ?
C26 C10 C8 C9 -0.2(19) 10_655 . . . ?
C26 C10 C8 C9 -4.0(17) . . . . ?
C26 C10 C26 C25 -1(2) 10_655 . . . ?
C26 C25 C26 C10 0.9(16) 10_655 . . . ?
C27 C25 C26 C10 0(4) 10_655 . . . ?

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_myh18_4_autored
_audit_block_doi                 10.5517/ccdc.csd.cc2m2drw
_database_code_depnum_ccdc_archive 'CCDC 2415388'
loop_
_audit_author_name
_audit_author_address
'Yinghua Ma'
;Ningxia university
China
;
_audit_update_record             
;
2025-01-08 deposited with the CCDC.	2025-01-22 downloaded from the CCDC.
;
_audit_creation_date             2025-01-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C53 H61 Al N2 O2 P2'
_chemical_formula_sum            'C53 H61 Al N2 O2 P2'
_chemical_formula_weight         846.95
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   12.6490(5)
_cell_length_b                   17.5672(6)
_cell_length_c                   21.3436(9)
_cell_angle_alpha                90
_cell_angle_beta                 92.099(4)
_cell_angle_gamma                90
_cell_volume                     4739.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5823
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      29.4100
_cell_measurement_theta_min      1.8350
_shelx_estimated_absorpt_T_max   0.985
_shelx_estimated_absorpt_T_min   0.981
_exptl_absorpt_coefficient_mu    0.152
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55493
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1059
_diffrn_reflns_av_unetI/netI     0.0604
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            87998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.502
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -52.80 148.70   0.50   10.00    --  -16.18  73.75 -25.74  403
  2  φ   -113.23  85.77   0.50   10.00 148.95 -16.18  73.75    --   398
  3  φ    -25.74 334.26   0.50   10.00 -52.80 -16.18  73.75    --   720
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0549852000
_diffrn_orient_matrix_UB_12      -0.0080978000
_diffrn_orient_matrix_UB_13      -0.0009818000
_diffrn_orient_matrix_UB_21      0.0005408000
_diffrn_orient_matrix_UB_22      -0.0004693000
_diffrn_orient_matrix_UB_23      0.0332335000
_diffrn_orient_matrix_UB_31      -0.0112789000
_diffrn_orient_matrix_UB_32      0.0395470000
_diffrn_orient_matrix_UB_33      0.0002304000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6692
_reflns_number_total             9688
_reflns_odcompleteness_completeness 86.55
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     32.60
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.223
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         9688
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0506
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0520P)²+1.2373P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1153
_refine_ls_wR_factor_ref         0.1324
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C12(H12), C16(H16), C25(H25), C44(H44)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C11(H11), C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22),
 C23(H23), C24(H24), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32),
  C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C43(H43),
 C45(H45), C46(H46), C47(H47), C49(H49)
2.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,
 H41C), C42(H42A,H42B,H42C), C48(H48A,H48B,H48C), C50(H50A,H50B,H50C), C51(H51A,
 H51B,H51C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.46714(5) 0.32118(3) 0.80642(3) 0.03024(15) Uani 1 1 d . . . . .
P2 P 0.60308(5) 0.42733(3) 0.60399(3) 0.03144(16) Uani 1 1 d . . . . .
Al1 Al 0.55976(5) 0.46765(3) 0.74467(3) 0.02231(15) Uani 1 1 d . . . . .
O1 O 0.60457(11) 0.42207(8) 0.67923(7) 0.0278(3) Uani 1 1 d . . . . .
O2 O 0.50002(12) 0.40905(8) 0.79664(7) 0.0314(4) Uani 1 1 d . . . . .
N2 N 0.47531(13) 0.55150(9) 0.72085(8) 0.0255(4) Uani 1 1 d . . . . .
N1 N 0.67742(13) 0.52045(9) 0.77950(8) 0.0227(4) Uani 1 1 d . . . . .
C1 C 0.83025(16) 0.44289(11) 0.81812(10) 0.0266(5) Uani 1 1 d . . . . .
C2 C 0.70720(16) 0.57996(11) 0.74493(10) 0.0248(5) Uani 1 1 d . . . . .
C3 C 0.74978(16) 0.49567(11) 0.83028(10) 0.0247(5) Uani 1 1 d . . . . .
C4 C 0.55465(17) 0.29305(12) 0.87297(10) 0.0286(5) Uani 1 1 d . . . . .
C5 C 0.52888(17) 0.60842(11) 0.69376(10) 0.0281(5) Uani 1 1 d . . . . .
C6 C 0.63921(17) 0.61547(11) 0.70073(10) 0.0278(5) Uani 1 1 d . . . . .
H6 H 0.671777 0.648425 0.671886 0.033 Uiso 1 1 calc R U . . .
C7 C 0.36077(17) 0.55976(12) 0.72375(11) 0.0294(5) Uani 1 1 d . . . . .
C8 C 0.34534(18) 0.33349(12) 0.85000(10) 0.0302(5) Uani 1 1 d . . . . .
C9 C 0.74445(17) 0.41749(12) 0.58622(10) 0.0296(5) Uani 1 1 d . . . . .
C10 C 0.73862(17) 0.52627(11) 0.89052(10) 0.0281(5) Uani 1 1 d . . . . .
C11 C 0.56946(19) 0.21607(12) 0.88674(12) 0.0369(6) Uani 1 1 d . . . . .
H11 H 0.535004 0.178564 0.861247 0.044 Uiso 1 1 calc R U . . .
C12 C 0.83891(17) 0.40355(12) 0.75507(11) 0.0308(5) Uani 1 1 d . . . . .
H12 H 0.795693 0.433140 0.723365 0.037 Uiso 1 1 calc R U . . .
C13 C 0.55276(18) 0.33193(14) 0.58345(11) 0.0365(6) Uani 1 1 d . . . . .
C14 C 0.29350(18) 0.52112(13) 0.68105(11) 0.0336(5) Uani 1 1 d . . . . .
C15 C 0.30746(18) 0.27472(13) 0.88721(11) 0.0359(6) Uani 1 1 d . . . . .
H15 H 0.345230 0.228059 0.890436 0.043 Uiso 1 1 calc R U . . .
C16 C 0.64644(18) 0.57736(12) 0.90613(11) 0.0326(5) Uani 1 1 d . . . . .
H16 H 0.584952 0.562333 0.878042 0.039 Uiso 1 1 calc R U . . .
C17 C 0.80777(19) 0.48172(13) 0.59572(11) 0.0349(5) Uani 1 1 d . . . . .
H17 H 0.778045 0.526196 0.613263 0.042 Uiso 1 1 calc R U . . .
C18 C 0.78937(19) 0.35405(13) 0.55899(11) 0.0361(6) Uani 1 1 d . . . . .
H18 H 0.747646 0.309708 0.551895 0.043 Uiso 1 1 calc R U . . .
C19 C 0.90263(18) 0.42533(13) 0.86694(11) 0.0354(6) Uani 1 1 d . . . . .
H19 H 0.956873 0.389230 0.859975 0.043 Uiso 1 1 calc R U . . .
C20 C 0.81499(19) 0.50789(13) 0.93708(11) 0.0369(6) Uani 1 1 d . . . . .
H20 H 0.810229 0.529321 0.977739 0.044 Uiso 1 1 calc R U . . .
C21 C 0.81786(17) 0.61159(12) 0.75300(12) 0.0336(5) Uani 1 1 d . . . . .
H21A H 0.832486 0.623995 0.797234 0.050 Uiso 1 1 calc R U . . .
H21B H 0.824020 0.657723 0.727579 0.050 Uiso 1 1 calc R U . . .
H21C H 0.868882 0.573566 0.739419 0.050 Uiso 1 1 calc R U . . .
C22 C 0.60854(19) 0.34626(13) 0.91020(11) 0.0365(6) Uani 1 1 d . . . . .
H22 H 0.600077 0.398943 0.901333 0.044 Uiso 1 1 calc R U . . .
C23 C 0.89724(19) 0.45904(13) 0.92484(11) 0.0391(6) Uani 1 1 d . . . . .
H23 H 0.950120 0.448735 0.956462 0.047 Uiso 1 1 calc R U . . .
C24 C 0.95619(19) 0.41846(14) 0.55263(11) 0.0398(6) Uani 1 1 d . . . . .
H24 H 1.028023 0.418784 0.541099 0.048 Uiso 1 1 calc R U . . .
C25 C 0.33268(18) 0.46853(14) 0.63050(11) 0.0375(6) Uani 1 1 d . . . . .
H25 H 0.411739 0.468666 0.633892 0.045 Uiso 1 1 calc R U . . .
C26 C 0.32015(18) 0.60700(13) 0.76988(12) 0.0371(6) Uani 1 1 d . . . . .
C27 C 0.21527(19) 0.28405(14) 0.91941(11) 0.0388(6) Uani 1 1 d . . . . .
H27 H 0.190926 0.243980 0.945072 0.047 Uiso 1 1 calc R U . . .
C28 C 0.55016(19) 0.27313(13) 0.62730(12) 0.0399(6) Uani 1 1 d . . . . .
H28 H 0.580356 0.280727 0.668235 0.048 Uiso 1 1 calc R U . . .
C29 C 0.28616(19) 0.40019(14) 0.84428(11) 0.0384(6) Uani 1 1 d . . . . .
H29 H 0.309582 0.440214 0.818268 0.046 Uiso 1 1 calc R U . . .
C30 C 0.9134(2) 0.48205(14) 0.58008(12) 0.0394(6) Uani 1 1 d . . . . .
H30 H 0.955955 0.525755 0.588215 0.047 Uiso 1 1 calc R U . . .
C31 C 0.15836(19) 0.35101(15) 0.91460(11) 0.0398(6) Uani 1 1 d . . . . .
H31 H 0.095871 0.357415 0.937402 0.048 Uiso 1 1 calc R U . . .
C32 C 0.1931(2) 0.40867(15) 0.87632(12) 0.0435(6) Uani 1 1 d . . . . .
H32 H 0.153146 0.454289 0.871887 0.052 Uiso 1 1 calc R U . . .
C33 C 0.5072(2) 0.31916(17) 0.52381(12) 0.0487(7) Uani 1 1 d . . . . .
H33 H 0.507215 0.358425 0.493202 0.058 Uiso 1 1 calc R U . . .
C34 C 0.8948(2) 0.35431(14) 0.54188(12) 0.0432(6) Uani 1 1 d . . . . .
H34 H 0.924241 0.310617 0.522930 0.052 Uiso 1 1 calc R U . . .
C35 C 0.6345(2) 0.19375(14) 0.93768(13) 0.0456(7) Uani 1 1 d . . . . .
H35 H 0.643035 0.141210 0.947112 0.055 Uiso 1 1 calc R U . . .
C36 C 0.6744(2) 0.32368(15) 0.96004(12) 0.0460(7) Uani 1 1 d . . . . .
H36 H 0.711612 0.360808 0.984569 0.055 Uiso 1 1 calc R U . . .
C37 C 0.18435(19) 0.53182(15) 0.68480(13) 0.0467(7) Uani 1 1 d . . . . .
H37 H 0.137570 0.505412 0.656560 0.056 Uiso 1 1 calc R U . . .
C38 C 0.6862(2) 0.24723(16) 0.97423(13) 0.0491(7) Uani 1 1 d . . . . .
H38 H 0.729966 0.231850 1.009094 0.059 Uiso 1 1 calc R U . . .
C39 C 0.9526(2) 0.40040(16) 0.73302(12) 0.0485(7) Uani 1 1 d . . . . .
H39A H 0.995412 0.368198 0.761582 0.073 Uiso 1 1 calc R U . . .
H39B H 0.982342 0.451912 0.732760 0.073 Uiso 1 1 calc R U . . .
H39C H 0.952921 0.379073 0.690599 0.073 Uiso 1 1 calc R U . . .
C40 C 0.6125(2) 0.56804(16) 0.97390(12) 0.0501(7) Uani 1 1 d . . . . .
H40A H 0.667779 0.588327 1.002624 0.075 Uiso 1 1 calc R U . . .
H40B H 0.601592 0.513943 0.982826 0.075 Uiso 1 1 calc R U . . .
H40C H 0.546405 0.595893 0.979591 0.075 Uiso 1 1 calc R U . . .
C41 C 0.4697(2) 0.66808(13) 0.65591(13) 0.0440(6) Uani 1 1 d . . . . .
H41A H 0.424341 0.643298 0.623756 0.066 Uiso 1 1 calc R U . . .
H41B H 0.520238 0.701544 0.635744 0.066 Uiso 1 1 calc R U . . .
H41C H 0.425877 0.698210 0.683609 0.066 Uiso 1 1 calc R U . . .
C42 C 0.7926(2) 0.32298(13) 0.75802(13) 0.0465(7) Uani 1 1 d . . . . .
H42A H 0.795436 0.298980 0.716667 0.070 Uiso 1 1 calc R U . . .
H42B H 0.718916 0.325778 0.770519 0.070 Uiso 1 1 calc R U . . .
H42C H 0.833849 0.292709 0.788759 0.070 Uiso 1 1 calc R U . . .
C43 C 0.2108(2) 0.61655(15) 0.77066(14) 0.0507(7) Uani 1 1 d . . . . .
H43 H 0.182067 0.649309 0.801075 0.061 Uiso 1 1 calc R U . . .
C44 C 0.3893(2) 0.64615(14) 0.81991(13) 0.0486(7) Uani 1 1 d . . . . .
H44 H 0.465052 0.635762 0.811058 0.058 Uiso 1 1 calc R U . . .
C45 C 0.5038(2) 0.20337(15) 0.61175(15) 0.0507(7) Uani 1 1 d . . . . .
H45 H 0.503121 0.163642 0.641931 0.061 Uiso 1 1 calc R U . . .
C46 C 0.1435(2) 0.57992(16) 0.72867(15) 0.0542(8) Uani 1 1 d . . . . .
H46 H 0.069337 0.587733 0.729916 0.065 Uiso 1 1 calc R U . . .
C47 C 0.4615(2) 0.2485(2) 0.50910(14) 0.0611(9) Uani 1 1 d . . . . .
H47 H 0.431789 0.239750 0.468208 0.073 Uiso 1 1 calc R U . . .
C48 C 0.2960(2) 0.38649(15) 0.64124(14) 0.0511(7) Uani 1 1 d . . . . .
H48A H 0.319903 0.369759 0.683201 0.077 Uiso 1 1 calc R U . . .
H48B H 0.325999 0.353073 0.609710 0.077 Uiso 1 1 calc R U . . .
H48C H 0.218579 0.384238 0.637655 0.077 Uiso 1 1 calc R U . . .
C49 C 0.4592(2) 0.19193(18) 0.55329(16) 0.0597(8) Uani 1 1 d . . . . .
H49 H 0.426574 0.144588 0.543171 0.072 Uiso 1 1 calc R U . . .
C50 C 0.6704(2) 0.66089(13) 0.89301(15) 0.0549(8) Uani 1 1 d . . . . .
H50A H 0.610613 0.692370 0.905260 0.082 Uiso 1 1 calc R U . . .
H50B H 0.681677 0.667680 0.848171 0.082 Uiso 1 1 calc R U . . .
H50C H 0.734241 0.676242 0.917158 0.082 Uiso 1 1 calc R U . . .
C51 C 0.3004(2) 0.49546(19) 0.56461(13) 0.0611(8) Uani 1 1 d . . . . .
H51A H 0.223476 0.491527 0.558408 0.092 Uiso 1 1 calc R U . . .
H51B H 0.334926 0.463603 0.533678 0.092 Uiso 1 1 calc R U . . .
H51C H 0.322178 0.548560 0.559390 0.092 Uiso 1 1 calc R U . . .
C52 C 0.3668(3) 0.6140(2) 0.88384(15) 0.0796(11) Uani 1 1 d . . . . .
H52A H 0.411209 0.639892 0.915835 0.119 Uiso 1 1 calc R U . . .
H52B H 0.382555 0.559388 0.884495 0.119 Uiso 1 1 calc R U . . .
H52C H 0.292093 0.621939 0.892586 0.119 Uiso 1 1 calc R U . . .
C53 C 0.3720(3) 0.73320(18) 0.8194(2) 0.1020(15) Uani 1 1 d . . . . .
H53A H 0.298046 0.744406 0.827917 0.153 Uiso 1 1 calc R U . . .
H53B H 0.388858 0.753606 0.778197 0.153 Uiso 1 1 calc R U . . .
H53C H 0.418258 0.756810 0.851717 0.153 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
P1 O2 1.6143(15) . ?
P1 C4 1.836(2) . ?
P1 C8 1.841(2) . ?
P2 O1 1.6078(15) . ?
P2 C9 1.850(2) . ?
P2 C13 1.840(2) . ?
Al1 O1 1.7238(15) . ?
Al1 O2 1.7095(15) . ?
Al1 N2 1.8787(17) . ?
Al1 N1 1.8833(17) . ?
N2 C5 1.350(3) . ?
N2 C7 1.460(3) . ?
N1 C2 1.342(2) . ?
N1 C3 1.459(3) . ?
C1 C3 1.408(3) . ?
C1 C12 1.520(3) . ?
C1 C19 1.396(3) . ?
C2 C6 1.400(3) . ?
C2 C21 1.510(3) . ?
C3 C10 1.405(3) . ?
C4 C11 1.395(3) . ?
C4 C22 1.389(3) . ?
C5 C6 1.404(3) . ?
C5 C41 1.506(3) . ?
C6 H6 0.9500 . ?
C7 C14 1.400(3) . ?
C7 C26 1.400(3) . ?
C8 C15 1.398(3) . ?
C8 C29 1.393(3) . ?
C9 C17 1.394(3) . ?
C9 C18 1.388(3) . ?
C10 C16 1.518(3) . ?
C10 C20 1.398(3) . ?
C11 H11 0.9500 . ?
C11 C35 1.396(3) . ?
C12 H12 1.0000 . ?
C12 C39 1.531(3) . ?
C12 C42 1.534(3) . ?
C13 C28 1.395(3) . ?
C13 C33 1.396(3) . ?
C14 C25 1.517(3) . ?
C14 C37 1.399(3) . ?
C15 H15 0.9500 . ?
C15 C27 1.385(3) . ?
C16 H16 1.0000 . ?
C16 C40 1.533(3) . ?
C16 C50 1.526(3) . ?
C17 H17 0.9500 . ?
C17 C30 1.389(3) . ?
C18 H18 0.9500 . ?
C18 C34 1.395(3) . ?
C19 H19 0.9500 . ?
C19 C23 1.374(3) . ?
C20 H20 0.9500 . ?
C20 C23 1.381(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22 0.9500 . ?
C22 C36 1.385(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C24 C30 1.381(3) . ?
C24 C34 1.383(3) . ?
C25 H25 1.0000 . ?
C25 C48 1.534(3) . ?
C25 C51 1.525(3) . ?
C26 C43 1.394(3) . ?
C26 C44 1.520(3) . ?
C27 H27 0.9500 . ?
C27 C31 1.381(3) . ?
C28 H28 0.9500 . ?
C28 C45 1.394(3) . ?
C29 H29 0.9500 . ?
C29 C32 1.391(3) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.383(3) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C33 C47 1.400(4) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C35 C38 1.372(4) . ?
C36 H36 0.9500 . ?
C36 C38 1.384(4) . ?
C37 H37 0.9500 . ?
C37 C46 1.376(4) . ?
C38 H38 0.9500 . ?
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 H43 0.9500 . ?
C43 C46 1.373(4) . ?
C44 H44 1.0000 . ?
C44 C52 1.513(4) . ?
C44 C53 1.545(4) . ?
C45 H45 0.9500 . ?
C45 C49 1.365(4) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C47 C49 1.372(4) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 P1 C4 101.92(9) . . ?
O2 P1 C8 100.22(9) . . ?
C4 P1 C8 97.62(10) . . ?
O1 P2 C9 102.91(9) . . ?
O1 P2 C13 100.19(10) . . ?
C13 P2 C9 101.22(10) . . ?
O1 Al1 N2 110.21(8) . . ?
O1 Al1 N1 105.67(8) . . ?
O2 Al1 O1 114.35(7) . . ?
O2 Al1 N2 112.78(8) . . ?
O2 Al1 N1 113.72(8) . . ?
N2 Al1 N1 98.85(7) . . ?
P2 O1 Al1 142.22(9) . . ?
P1 O2 Al1 141.43(10) . . ?
C5 N2 Al1 114.04(14) . . ?
C5 N2 C7 117.33(17) . . ?
C7 N2 Al1 128.46(13) . . ?
C2 N1 Al1 113.61(14) . . ?
C2 N1 C3 117.38(17) . . ?
C3 N1 Al1 127.69(13) . . ?
C3 C1 C12 122.59(19) . . ?
C19 C1 C3 117.8(2) . . ?
C19 C1 C12 119.57(19) . . ?
N1 C2 C6 122.68(19) . . ?
N1 C2 C21 120.12(19) . . ?
C6 C2 C21 117.20(18) . . ?
C1 C3 N1 119.83(18) . . ?
C10 C3 N1 118.96(18) . . ?
C10 C3 C1 121.2(2) . . ?
C11 C4 P1 119.75(18) . . ?
C22 C4 P1 122.05(17) . . ?
C22 C4 C11 118.2(2) . . ?
N2 C5 C6 122.19(19) . . ?
N2 C5 C41 119.85(19) . . ?
C6 C5 C41 117.94(19) . . ?
C2 C6 C5 128.04(19) . . ?
C2 C6 H6 116.0 . . ?
C5 C6 H6 116.0 . . ?
C14 C7 N2 120.32(19) . . ?
C14 C7 C26 121.0(2) . . ?
C26 C7 N2 118.6(2) . . ?
C15 C8 P1 120.72(17) . . ?
C29 C8 P1 120.75(17) . . ?
C29 C8 C15 118.5(2) . . ?
C17 C9 P2 116.69(17) . . ?
C18 C9 P2 125.07(17) . . ?
C18 C9 C17 118.0(2) . . ?
C3 C10 C16 122.0(2) . . ?
C20 C10 C3 118.2(2) . . ?
C20 C10 C16 119.8(2) . . ?
C4 C11 H11 119.8 . . ?
C4 C11 C35 120.5(2) . . ?
C35 C11 H11 119.8 . . ?
C1 C12 H12 107.9 . . ?
C1 C12 C39 112.81(19) . . ?
C1 C12 C42 110.07(19) . . ?
C39 C12 H12 107.9 . . ?
C39 C12 C42 110.1(2) . . ?
C42 C12 H12 107.9 . . ?
C28 C13 P2 122.07(18) . . ?
C28 C13 C33 118.3(2) . . ?
C33 C13 P2 119.4(2) . . ?
C7 C14 C25 123.5(2) . . ?
C37 C14 C7 118.4(2) . . ?
C37 C14 C25 118.1(2) . . ?
C8 C15 H15 119.8 . . ?
C27 C15 C8 120.5(2) . . ?
C27 C15 H15 119.8 . . ?
C10 C16 H16 107.4 . . ?
C10 C16 C40 112.8(2) . . ?
C10 C16 C50 111.65(19) . . ?
C40 C16 H16 107.4 . . ?
C50 C16 H16 107.4 . . ?
C50 C16 C40 109.9(2) . . ?
C9 C17 H17 119.3 . . ?
C30 C17 C9 121.4(2) . . ?
C30 C17 H17 119.3 . . ?
C9 C18 H18 119.4 . . ?
C9 C18 C34 121.1(2) . . ?
C34 C18 H18 119.4 . . ?
C1 C19 H19 119.2 . . ?
C23 C19 C1 121.5(2) . . ?
C23 C19 H19 119.2 . . ?
C10 C20 H20 119.5 . . ?
C23 C20 C10 121.0(2) . . ?
C23 C20 H20 119.5 . . ?
C2 C21 H21A 109.5 . . ?
C2 C21 H21B 109.5 . . ?
C2 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C4 C22 H22 119.5 . . ?
C36 C22 C4 121.0(2) . . ?
C36 C22 H22 119.5 . . ?
C19 C23 C20 120.0(2) . . ?
C19 C23 H23 120.0 . . ?
C20 C23 H23 120.0 . . ?
C30 C24 H24 119.9 . . ?
C30 C24 C34 120.2(2) . . ?
C34 C24 H24 119.9 . . ?
C14 C25 H25 107.4 . . ?
C14 C25 C48 110.9(2) . . ?
C14 C25 C51 112.6(2) . . ?
C48 C25 H25 107.4 . . ?
C51 C25 H25 107.4 . . ?
C51 C25 C48 110.9(2) . . ?
C7 C26 C44 123.1(2) . . ?
C43 C26 C7 118.0(2) . . ?
C43 C26 C44 118.9(2) . . ?
C15 C27 H27 119.7 . . ?
C31 C27 C15 120.7(2) . . ?
C31 C27 H27 119.7 . . ?
C13 C28 H28 119.6 . . ?
C45 C28 C13 120.8(2) . . ?
C45 C28 H28 119.6 . . ?
C8 C29 H29 119.7 . . ?
C32 C29 C8 120.6(2) . . ?
C32 C29 H29 119.7 . . ?
C17 C30 H30 120.2 . . ?
C24 C30 C17 119.6(2) . . ?
C24 C30 H30 120.2 . . ?
C27 C31 H31 120.3 . . ?
C27 C31 C32 119.5(2) . . ?
C32 C31 H31 120.3 . . ?
C29 C32 H32 119.8 . . ?
C31 C32 C29 120.3(2) . . ?
C31 C32 H32 119.8 . . ?
C13 C33 H33 120.0 . . ?
C13 C33 C47 120.0(3) . . ?
C47 C33 H33 120.0 . . ?
C18 C34 H34 120.2 . . ?
C24 C34 C18 119.7(2) . . ?
C24 C34 H34 120.2 . . ?
C11 C35 H35 119.8 . . ?
C38 C35 C11 120.4(2) . . ?
C38 C35 H35 119.8 . . ?
C22 C36 H36 119.9 . . ?
C38 C36 C22 120.2(2) . . ?
C38 C36 H36 119.9 . . ?
C14 C37 H37 119.4 . . ?
C46 C37 C14 121.1(3) . . ?
C46 C37 H37 119.4 . . ?
C35 C38 C36 119.7(2) . . ?
C35 C38 H38 120.2 . . ?
C36 C38 H38 120.2 . . ?
C12 C39 H39A 109.5 . . ?
C12 C39 H39B 109.5 . . ?
C12 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C16 C40 H40A 109.5 . . ?
C16 C40 H40B 109.5 . . ?
C16 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C5 C41 H41A 109.5 . . ?
C5 C41 H41B 109.5 . . ?
C5 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C12 C42 H42A 109.5 . . ?
C12 C42 H42B 109.5 . . ?
C12 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C26 C43 H43 119.1 . . ?
C46 C43 C26 121.8(3) . . ?
C46 C43 H43 119.1 . . ?
C26 C44 H44 108.4 . . ?
C26 C44 C53 111.4(3) . . ?
C52 C44 C26 110.0(2) . . ?
C52 C44 H44 108.4 . . ?
C52 C44 C53 110.2(3) . . ?
C53 C44 H44 108.4 . . ?
C28 C45 H45 119.9 . . ?
C49 C45 C28 120.2(3) . . ?
C49 C45 H45 119.9 . . ?
C37 C46 H46 120.2 . . ?
C43 C46 C37 119.5(2) . . ?
C43 C46 H46 120.2 . . ?
C33 C47 H47 119.8 . . ?
C49 C47 C33 120.5(3) . . ?
C49 C47 H47 119.8 . . ?
C25 C48 H48A 109.5 . . ?
C25 C48 H48B 109.5 . . ?
C25 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C45 C49 C47 120.2(3) . . ?
C45 C49 H49 119.9 . . ?
C47 C49 H49 119.9 . . ?
C16 C50 H50A 109.5 . . ?
C16 C50 H50B 109.5 . . ?
C16 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C25 C51 H51A 109.5 . . ?
C25 C51 H51B 109.5 . . ?
C25 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C44 C52 H52A 109.5 . . ?
C44 C52 H52B 109.5 . . ?
C44 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C44 C53 H53A 109.5 . . ?
C44 C53 H53B 109.5 . . ?
C44 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 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
P1 C4 C11 C35 -179.09(18) . . . . ?
P1 C4 C22 C36 -179.78(19) . . . . ?
P1 C8 C15 C27 -179.38(18) . . . . ?
P1 C8 C29 C32 178.73(19) . . . . ?
P2 C9 C17 C30 -175.84(18) . . . . ?
P2 C9 C18 C34 173.93(19) . . . . ?
P2 C13 C28 C45 174.75(19) . . . . ?
P2 C13 C33 C47 -175.2(2) . . . . ?
Al1 N2 C5 C6 -19.2(3) . . . . ?
Al1 N2 C5 C41 162.34(17) . . . . ?
Al1 N2 C7 C14 -73.5(3) . . . . ?
Al1 N2 C7 C26 106.6(2) . . . . ?
Al1 N1 C2 C6 21.0(2) . . . . ?
Al1 N1 C2 C21 -159.24(16) . . . . ?
Al1 N1 C3 C1 78.6(2) . . . . ?
Al1 N1 C3 C10 -102.4(2) . . . . ?
O1 P2 C9 C17 -77.75(19) . . . . ?
O1 P2 C9 C18 108.5(2) . . . . ?
O1 P2 C13 C28 -14.7(2) . . . . ?
O1 P2 C13 C33 159.65(19) . . . . ?
O1 Al1 O2 P1 -1.28(19) . . . . ?
O1 Al1 N2 C5 -67.44(16) . . . . ?
O1 Al1 N2 C7 107.58(18) . . . . ?
O1 Al1 N1 C2 70.18(15) . . . . ?
O1 Al1 N1 C3 -96.20(17) . . . . ?
O2 P1 C4 C11 -164.48(17) . . . . ?
O2 P1 C4 C22 14.7(2) . . . . ?
O2 P1 C8 C15 -158.00(18) . . . . ?
O2 P1 C8 C29 25.1(2) . . . . ?
O2 Al1 O1 P2 131.18(15) . . . . ?
O2 Al1 N2 C5 163.42(14) . . . . ?
O2 Al1 N2 C7 -21.6(2) . . . . ?
O2 Al1 N1 C2 -163.60(13) . . . . ?
O2 Al1 N1 C3 30.03(19) . . . . ?
N2 Al1 O1 P2 2.90(18) . . . . ?
N2 Al1 O2 P1 125.69(16) . . . . ?
N2 Al1 N1 C2 -43.83(15) . . . . ?
N2 Al1 N1 C3 149.79(16) . . . . ?
N2 C5 C6 C2 -15.8(4) . . . . ?
N2 C7 C14 C25 0.8(3) . . . . ?
N2 C7 C14 C37 -178.8(2) . . . . ?
N2 C7 C26 C43 177.7(2) . . . . ?
N2 C7 C26 C44 -4.1(3) . . . . ?
N1 Al1 O1 P2 -102.98(16) . . . . ?
N1 Al1 O2 P1 -122.79(15) . . . . ?
N1 Al1 N2 C5 42.97(16) . . . . ?
N1 Al1 N2 C7 -142.01(18) . . . . ?
N1 C2 C6 C5 14.7(3) . . . . ?
N1 C3 C10 C16 7.0(3) . . . . ?
N1 C3 C10 C20 -173.61(18) . . . . ?
C1 C3 C10 C16 -174.10(19) . . . . ?
C1 C3 C10 C20 5.3(3) . . . . ?
C1 C19 C23 C20 4.2(4) . . . . ?
C2 N1 C3 C1 -87.3(2) . . . . ?
C2 N1 C3 C10 91.6(2) . . . . ?
C3 N1 C2 C6 -171.10(19) . . . . ?
C3 N1 C2 C21 8.6(3) . . . . ?
C3 C1 C12 C39 136.7(2) . . . . ?
C3 C1 C12 C42 -99.9(2) . . . . ?
C3 C1 C19 C23 -1.0(3) . . . . ?
C3 C10 C16 C40 147.3(2) . . . . ?
C3 C10 C16 C50 -88.3(3) . . . . ?
C3 C10 C20 C23 -2.1(3) . . . . ?
C4 P1 O2 Al1 112.58(16) . . . . ?
C4 P1 C8 C15 -54.4(2) . . . . ?
C4 P1 C8 C29 128.7(2) . . . . ?
C4 C11 C35 C38 -1.2(4) . . . . ?
C4 C22 C36 C38 -1.1(4) . . . . ?
C5 N2 C7 C14 101.4(2) . . . . ?
C5 N2 C7 C26 -78.5(3) . . . . ?
C7 N2 C5 C6 165.2(2) . . . . ?
C7 N2 C5 C41 -13.3(3) . . . . ?
C7 C14 C25 C48 116.0(2) . . . . ?
C7 C14 C25 C51 -119.1(3) . . . . ?
C7 C14 C37 C46 0.9(4) . . . . ?
C7 C26 C43 C46 1.4(4) . . . . ?
C7 C26 C44 C52 -113.4(3) . . . . ?
C7 C26 C44 C53 124.2(3) . . . . ?
C8 P1 O2 Al1 -147.30(16) . . . . ?
C8 P1 C4 C11 93.33(19) . . . . ?
C8 P1 C4 C22 -87.5(2) . . . . ?
C8 C15 C27 C31 1.0(4) . . . . ?
C8 C29 C32 C31 0.3(4) . . . . ?
C9 P2 O1 Al1 129.77(15) . . . . ?
C9 P2 C13 C28 90.8(2) . . . . ?
C9 P2 C13 C33 -94.9(2) . . . . ?
C9 C17 C30 C24 2.2(4) . . . . ?
C9 C18 C34 C24 0.6(4) . . . . ?
C10 C20 C23 C19 -2.6(4) . . . . ?
C11 C4 C22 C36 -0.6(3) . . . . ?
C11 C35 C38 C36 -0.6(4) . . . . ?
C12 C1 C3 N1 -6.5(3) . . . . ?
C12 C1 C3 C10 174.61(19) . . . . ?
C12 C1 C19 C23 -179.5(2) . . . . ?
C13 P2 O1 Al1 -126.10(16) . . . . ?
C13 P2 C9 C17 178.92(18) . . . . ?
C13 P2 C9 C18 5.2(2) . . . . ?
C13 C28 C45 C49 -0.6(4) . . . . ?
C13 C33 C47 C49 1.2(4) . . . . ?
C14 C7 C26 C43 -2.2(3) . . . . ?
C14 C7 C26 C44 175.9(2) . . . . ?
C14 C37 C46 C43 -1.8(4) . . . . ?
C15 C8 C29 C32 1.7(4) . . . . ?
C15 C27 C31 C32 1.1(4) . . . . ?
C16 C10 C20 C23 177.3(2) . . . . ?
C17 C9 C18 C34 0.3(3) . . . . ?
C18 C9 C17 C30 -1.7(3) . . . . ?
C19 C1 C3 N1 175.12(18) . . . . ?
C19 C1 C3 C10 -3.8(3) . . . . ?
C19 C1 C12 C39 -44.9(3) . . . . ?
C19 C1 C12 C42 78.5(3) . . . . ?
C20 C10 C16 C40 -32.0(3) . . . . ?
C20 C10 C16 C50 92.3(3) . . . . ?
C21 C2 C6 C5 -165.1(2) . . . . ?
C22 C4 C11 C35 1.7(3) . . . . ?
C22 C36 C38 C35 1.7(4) . . . . ?
C25 C14 C37 C46 -178.7(2) . . . . ?
C26 C7 C14 C25 -179.3(2) . . . . ?
C26 C7 C14 C37 1.1(3) . . . . ?
C26 C43 C46 C37 0.6(4) . . . . ?
C27 C31 C32 C29 -1.8(4) . . . . ?
C28 C13 C33 C47 -0.7(4) . . . . ?
C28 C45 C49 C47 1.1(4) . . . . ?
C29 C8 C15 C27 -2.4(3) . . . . ?
C30 C24 C34 C18 -0.1(4) . . . . ?
C33 C13 C28 C45 0.4(4) . . . . ?
C33 C47 C49 C45 -1.5(4) . . . . ?
C34 C24 C30 C17 -1.2(4) . . . . ?
C37 C14 C25 C48 -64.4(3) . . . . ?
C37 C14 C25 C51 60.5(3) . . . . ?
C41 C5 C6 C2 162.7(2) . . . . ?
C43 C26 C44 C52 64.8(3) . . . . ?
C43 C26 C44 C53 -57.7(3) . . . . ?
C44 C26 C43 C46 -176.9(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.517
_oxdiff_exptl_absorpt_empirical_full_min 0.509
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# 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_myh21_3_0m_a
_audit_block_doi                 10.5517/ccdc.csd.cc2m2dsx
_database_code_depnum_ccdc_archive 'CCDC 2415389'
loop_
_audit_author_name
_audit_author_address
'Yinghua Ma'
;Ningxia university
China
;
_audit_update_record             
;
2025-01-08 deposited with the CCDC.	2025-01-22 downloaded from the CCDC.
;
_audit_creation_date             2025-01-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C53 H62 Al N3 O2 P2'
_chemical_formula_sum            'C53 H62 Al N3 O2 P2'
_chemical_formula_weight         861.97
_chemical_absolute_configuration .
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.6097(7)
_cell_length_b                   19.6492(10)
_cell_length_c                   21.1472(13)
_cell_angle_alpha                90
_cell_angle_beta                 94.372(2)
_cell_angle_gamma                90
_cell_volume                     4810.1(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9960
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.151
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0645 before and 0.0595 after correction.
The Ratio of minimum to maximum transmission is 0.9277.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_unetI/netI     0.0628
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            50439
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.398
_diffrn_reflns_theta_min         1.759
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.887
_reflns_Friedel_fraction_full    0.962
_reflns_Friedel_fraction_max     0.909
_reflns_number_gt                14724
_reflns_number_total             18488
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.575
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details 
;
 Flack x determined using 5764 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.06(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1119
_refine_ls_number_reflns         18488
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0462
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0494P)²+0.6328P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1025
_refine_ls_wR_factor_ref         0.1146
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C31(H31), C38(H38), C47(H47), C50(H50), C60(H60), C69(H69), C76(H76),
 C103(H103)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C106(H106), N5(H5), C7(H7), C8(H8), C9(H9), C10(H10),
 C11(H11), C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C19(H19), C20(H20),
  C21(H21), C22(H22), C23(H23), C26(H26), C34(H34), C35(H35), C36(H36),
 C43(H43), C44(H44), C45(H45), C53(H53), C54(H54), C55(H55), C56(H56), C57(H57),
  C65(H65), C72(H72), C73(H73), C74(H74), C80(H80), C81(H81), C82(H82),
 C83(H83), C84(H84), C85(H85), C86(H86), C87(H87), C88(H88), C89(H89), C90(H90),
  C91(H91), C93(H93), C94(H94), C95(H95), C96(H96), C97(H97), C100(H100),
 C101(H101), C102(H102), N3(H3)
2.c Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C28(H28A,H28B,H28C), C32(H32A,H32B,H32C), C33(H33A,H33B,
 H33C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C48(H48A,H48B,H48C), C49(H49A,
 H49B,H49C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C61(H61A,H61B,H61C),
 C62(H62A,H62B,H62C), C64(H64A,H64B,H64C), C70(H70A,H70B,H70C), C71(H71A,H71B,
 H71C), C77(H77A,H77B,H77C), C78(H78A,H78B,H78C), C98(H98A,H98B,H98C),
 C104(H10A,H10B,H10C), C105(H10D,H10E,H10F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.73683(10) 0.56276(6) 0.01373(6) 0.0315(3) Uani 1 1 d . . . . .
P2 P 1.10756(9) 0.43700(6) -0.02105(5) 0.0240(2) Uani 1 1 d . . . . .
P3 P 0.58623(9) 0.57093(6) 0.47093(5) 0.0226(2) Uani 1 1 d . . . . .
Al4 Al 0.32474(10) 0.57307(6) 0.50691(5) 0.0186(3) Uani 1 1 d . . . . .
P5 P 0.21263(10) 0.45748(6) 0.50008(6) 0.0269(3) Uani 1 1 d . . . . .
Al1 Al 0.84554(10) 0.42140(6) 0.01515(6) 0.0195(3) Uani 1 1 d . . . . .
O1 O 0.9698(2) 0.43889(15) -0.02091(13) 0.0252(7) Uani 1 1 d . . . . .
O2 O 0.8442(3) 0.58502(18) 0.04547(17) 0.0500(9) Uani 1 1 d . . . . .
N4 N 0.7862(3) 0.33838(17) -0.01781(15) 0.0193(7) Uani 1 1 d . . . . .
O4 O 0.4489(2) 0.56857(15) 0.46527(13) 0.0240(6) Uani 1 1 d . . . . .
N8 N 0.2732(3) 0.66328(16) 0.47751(15) 0.0184(7) Uani 1 1 d . . . . .
N6 N 0.3636(3) 0.60233(17) 0.59195(16) 0.0195(7) Uani 1 1 d . . . . .
N1 N 0.8800(3) 0.39403(17) 0.09979(16) 0.0216(8) Uani 1 1 d . . . . .
C5 C 0.0679(3) 0.6819(2) 0.4427(2) 0.0225(9) Uani 1 1 d . . . . .
C3 C 0.1105(3) 0.4273(2) 0.5536(2) 0.0234(9) Uani 1 1 d . . . . .
C1 C 0.6613(5) 0.6794(4) -0.1728(3) 0.0588(16) Uani 1 1 d . . . . .
H1 H 0.645414 0.704409 -0.210975 0.071 Uiso 1 1 calc R U . . .
C2 C 0.7317(5) 0.7071(3) -0.1245(3) 0.0542(15) Uani 1 1 d . . . . .
H2 H 0.764064 0.751037 -0.129350 0.065 Uiso 1 1 calc R U . . .
C106 C 0.7562(4) 0.6709(3) -0.0678(2) 0.0407(12) Uani 1 1 d . . . . .
H106 H 0.804693 0.690201 -0.034273 0.049 Uiso 1 1 calc R U . . .
C4 C 0.7086(4) 0.6064(2) -0.0612(2) 0.0291(10) Uani 1 1 d . . . . .
N5 N 0.7319(3) 0.48166(17) 0.00059(18) 0.0300(9) Uani 1 1 d . . . . .
H5 H 0.665484 0.465432 -0.015627 0.036 Uiso 1 1 calc R U . . .
C6 C 1.1343(4) 0.3713(2) -0.0804(2) 0.0243(10) Uani 1 1 d . . . . .
C7 C 1.1242(4) 0.3043(2) -0.0619(2) 0.0322(11) Uani 1 1 d . . . . .
H7 H 1.101134 0.294548 -0.020664 0.039 Uiso 1 1 calc R U . . .
C8 C 1.1470(5) 0.2506(3) -0.1024(3) 0.0394(12) Uani 1 1 d . . . . .
H8 H 1.137796 0.204798 -0.089132 0.047 Uiso 1 1 calc R U . . .
C9 C 1.1830(4) 0.2645(3) -0.1618(2) 0.0361(12) Uani 1 1 d . . . . .
H9 H 1.199142 0.228244 -0.189561 0.043 Uiso 1 1 calc R U . . .
C10 C 0.4268(5) 0.6144(3) 0.1261(2) 0.0421(13) Uani 1 1 d . . . . .
H10 H 0.362731 0.625510 0.149488 0.051 Uiso 1 1 calc R U . . .
C11 C 0.4096(4) 0.5788(3) 0.0708(2) 0.0501(15) Uani 1 1 d . . . . .
H11 H 0.334165 0.564391 0.056112 0.060 Uiso 1 1 calc R U . . .
C12 C 0.5024(4) 0.5638(3) 0.0366(2) 0.0396(12) Uani 1 1 d . . . . .
H12 H 0.489967 0.539974 -0.002354 0.047 Uiso 1 1 calc R U . . .
C13 C 0.6132(4) 0.5827(2) 0.0577(2) 0.0252(10) Uani 1 1 d . . . . .
C14 C 0.6135(6) 0.6162(3) -0.1669(3) 0.0607(17) Uani 1 1 d . . . . .
H14 H 0.563560 0.597782 -0.200246 0.073 Uiso 1 1 calc R U . . .
C15 C 0.6387(5) 0.5796(3) -0.1120(2) 0.0465(13) Uani 1 1 d . . . . .
H15 H 0.607765 0.535132 -0.108610 0.056 Uiso 1 1 calc R U . . .
C16 C 1.1953(4) 0.3311(3) -0.1809(2) 0.0323(11) Uani 1 1 d . . . . .
H16 H 1.221369 0.340545 -0.221487 0.039 Uiso 1 1 calc R U . . .
C17 C 1.1701(4) 0.3843(2) -0.1412(2) 0.0253(10) Uani 1 1 d . . . . .
H17 H 1.176953 0.429977 -0.155285 0.030 Uiso 1 1 calc R U . . .
C18 C 1.1357(4) 0.5136(2) -0.0664(2) 0.0257(10) Uani 1 1 d . . . . .
C19 C 1.0477(4) 0.5552(2) -0.0928(2) 0.0336(11) Uani 1 1 d . . . . .
H19 H 0.969349 0.543843 -0.087725 0.040 Uiso 1 1 calc R U . . .
C20 C 1.0735(5) 0.6126(3) -0.1263(2) 0.0433(13) Uani 1 1 d . . . . .
H20 H 1.012813 0.640269 -0.144908 0.052 Uiso 1 1 calc R U . . .
C21 C 1.1873(6) 0.6303(3) -0.1331(2) 0.0509(16) Uani 1 1 d . . . . .
H21 H 1.204414 0.670124 -0.156100 0.061 Uiso 1 1 calc R U . . .
C22 C 1.2763(5) 0.5902(3) -0.1064(3) 0.0484(15) Uani 1 1 d . . . . .
H22 H 1.354388 0.602539 -0.110735 0.058 Uiso 1 1 calc R U . . .
C23 C 1.2506(4) 0.5322(3) -0.0736(2) 0.0350(11) Uani 1 1 d . . . . .
H23 H 1.311597 0.504403 -0.055581 0.042 Uiso 1 1 calc R U . . .
C24 C 0.8420(3) 0.2819(2) 0.00290(19) 0.0204(9) Uani 1 1 d . . . . .
C25 C 0.8281(4) 0.2160(2) -0.0329(2) 0.0279(10) Uani 1 1 d . . . . .
H25A H 0.886693 0.213059 -0.063844 0.042 Uiso 1 1 calc R U . . .
H25B H 0.750968 0.214119 -0.055171 0.042 Uiso 1 1 calc R U . . .
H25C H 0.837621 0.177796 -0.003193 0.042 Uiso 1 1 calc R U . . .
C26 C 0.9143(4) 0.2815(2) 0.0593(2) 0.0242(10) Uani 1 1 d . . . . .
H26 H 0.963920 0.243189 0.065480 0.029 Uiso 1 1 calc R U . . .
C27 C 0.9224(3) 0.3302(2) 0.1072(2) 0.0216(9) Uani 1 1 d . . . . .
C28 C 0.9816(4) 0.3092(2) 0.1704(2) 0.0320(11) Uani 1 1 d . . . . .
H28A H 1.006114 0.261640 0.168250 0.048 Uiso 1 1 calc R U . . .
H28B H 0.927686 0.314284 0.203583 0.048 Uiso 1 1 calc R U . . .
H28C H 1.049222 0.338237 0.180289 0.048 Uiso 1 1 calc R U . . .
C29 C 0.8791(4) 0.4369(2) 0.15637(19) 0.0234(9) Uani 1 1 d . . . . .
C30 C 0.9773(4) 0.4741(2) 0.1774(2) 0.0290(10) Uani 1 1 d . . . . .
C31 C 1.0834(4) 0.4790(3) 0.1398(2) 0.0368(12) Uani 1 1 d . . . . .
H31 H 1.070660 0.448807 0.101836 0.044 Uiso 1 1 calc R U . . .
C32 C 1.1950(4) 0.4558(3) 0.1772(3) 0.0486(14) Uani 1 1 d . . . . .
H32A H 1.211832 0.486174 0.213517 0.073 Uiso 1 1 calc R U . . .
H32B H 1.259076 0.457323 0.149620 0.073 Uiso 1 1 calc R U . . .
H32C H 1.185430 0.409190 0.192380 0.073 Uiso 1 1 calc R U . . .
C33 C 1.0973(5) 0.5517(3) 0.1163(3) 0.0504(15) Uani 1 1 d . . . . .
H33A H 1.023739 0.567524 0.095598 0.076 Uiso 1 1 calc R U . . .
H33B H 1.156811 0.552851 0.085844 0.076 Uiso 1 1 calc R U . . .
H33C H 1.120190 0.581377 0.152300 0.076 Uiso 1 1 calc R U . . .
C34 C 0.9757(4) 0.5105(3) 0.2342(2) 0.0376(12) Uani 1 1 d . . . . .
H34 H 1.042449 0.535046 0.249645 0.045 Uiso 1 1 calc R U . . .
C35 C 0.8792(4) 0.5112(3) 0.2679(2) 0.0388(12) Uani 1 1 d . . . . .
H35 H 0.879998 0.535267 0.306920 0.047 Uiso 1 1 calc R U . . .
C36 C 0.7807(4) 0.4767(2) 0.2449(2) 0.0348(11) Uani 1 1 d . . . . .
H36 H 0.713753 0.478490 0.267958 0.042 Uiso 1 1 calc R U . . .
C37 C 0.7774(4) 0.4394(2) 0.1887(2) 0.0272(10) Uani 1 1 d . . . . .
C38 C 0.6682(4) 0.4022(2) 0.1652(2) 0.0298(10) Uani 1 1 d . . . . .
H38 H 0.664383 0.402683 0.117752 0.036 Uiso 1 1 calc R U . . .
C39 C 0.6686(5) 0.3279(3) 0.1860(3) 0.0434(13) Uani 1 1 d . . . . .
H39A H 0.730398 0.303495 0.166539 0.065 Uiso 1 1 calc R U . . .
H39B H 0.593976 0.307112 0.172616 0.065 Uiso 1 1 calc R U . . .
H39C H 0.681574 0.325453 0.232292 0.065 Uiso 1 1 calc R U . . .
C40 C 0.5585(4) 0.4369(3) 0.1851(3) 0.0416(13) Uani 1 1 d . . . . .
H40A H 0.556011 0.433603 0.231211 0.062 Uiso 1 1 calc R U . . .
H40B H 0.490540 0.414264 0.164288 0.062 Uiso 1 1 calc R U . . .
H40C H 0.558755 0.484865 0.172539 0.062 Uiso 1 1 calc R U . . .
C41 C 0.6951(3) 0.3342(2) -0.06856(19) 0.0208(9) Uani 1 1 d . . . . .
C42 C 0.5812(4) 0.3228(2) -0.0524(2) 0.0252(10) Uani 1 1 d . . . . .
C43 C 0.4932(4) 0.3204(2) -0.1014(2) 0.0333(11) Uani 1 1 d . . . . .
H43 H 0.415922 0.312328 -0.091586 0.040 Uiso 1 1 calc R U . . .
C44 C 0.5172(4) 0.3298(2) -0.1637(2) 0.0335(11) Uani 1 1 d . . . . .
H44 H 0.456679 0.327459 -0.196483 0.040 Uiso 1 1 calc R U . . .
C45 C 0.6288(4) 0.3425(2) -0.1786(2) 0.0298(10) Uani 1 1 d . . . . .
H45 H 0.643846 0.350003 -0.221570 0.036 Uiso 1 1 calc R U . . .
C46 C 0.7201(4) 0.3445(2) -0.1318(2) 0.0240(9) Uani 1 1 d . . . . .
C47 C 0.8404(4) 0.3585(2) -0.1510(2) 0.0271(10) Uani 1 1 d . . . . .
H47 H 0.894886 0.355799 -0.112114 0.032 Uiso 1 1 calc R U . . .
C48 C 0.8773(4) 0.3050(3) -0.1981(2) 0.0384(12) Uani 1 1 d . . . . .
H48A H 0.873716 0.259662 -0.179013 0.058 Uiso 1 1 calc R U . . .
H48B H 0.956579 0.314303 -0.208587 0.058 Uiso 1 1 calc R U . . .
H48C H 0.825324 0.306782 -0.236790 0.058 Uiso 1 1 calc R U . . .
C49 C 0.8497(5) 0.4305(3) -0.1793(2) 0.0424(13) Uani 1 1 d . . . . .
H49A H 0.801956 0.433184 -0.219519 0.064 Uiso 1 1 calc R U . . .
H49B H 0.930425 0.439992 -0.186913 0.064 Uiso 1 1 calc R U . . .
H49C H 0.822760 0.464127 -0.149580 0.064 Uiso 1 1 calc R U . . .
C50 C 0.5510(4) 0.3105(2) 0.0154(2) 0.0308(11) Uani 1 1 d . . . . .
H50 H 0.618421 0.325189 0.044442 0.037 Uiso 1 1 calc R U . . .
C51 C 0.5308(5) 0.2343(3) 0.0268(3) 0.0498(14) Uani 1 1 d . . . . .
H51A H 0.469990 0.217523 -0.003941 0.075 Uiso 1 1 calc R U . . .
H51B H 0.507081 0.227607 0.069908 0.075 Uiso 1 1 calc R U . . .
H51C H 0.602423 0.209112 0.021863 0.075 Uiso 1 1 calc R U . . .
C52 C 0.4458(4) 0.3511(3) 0.0325(3) 0.0456(13) Uani 1 1 d . . . . .
H52A H 0.455963 0.398995 0.021377 0.068 Uiso 1 1 calc R U . . .
H52B H 0.437423 0.347149 0.078074 0.068 Uiso 1 1 calc R U . . .
H52C H 0.376454 0.333104 0.008869 0.068 Uiso 1 1 calc R U . . .
C53 C 0.6283(4) 0.6182(3) 0.1138(2) 0.0379(12) Uani 1 1 d . . . . .
H53 H 0.703822 0.631825 0.129189 0.045 Uiso 1 1 calc R U . . .
C54 C 0.5353(5) 0.6344(3) 0.1480(3) 0.0467(14) Uani 1 1 d . . . . .
H54 H 0.546790 0.659181 0.186546 0.056 Uiso 1 1 calc R U . . .
C55 C 0.6862(5) 0.3705(3) 0.3748(3) 0.0414(13) Uani 1 1 d . . . . .
H55 H 0.707231 0.328786 0.356135 0.050 Uiso 1 1 calc R U . . .
C56 C 0.5717(5) 0.3884(2) 0.3752(2) 0.0378(12) Uani 1 1 d . . . . .
H56 H 0.514074 0.359102 0.355995 0.045 Uiso 1 1 calc R U . . .
C57 C 0.5393(4) 0.4484(2) 0.4032(2) 0.0296(10) Uani 1 1 d . . . . .
H57 H 0.459761 0.459658 0.403944 0.035 Uiso 1 1 calc R U . . .
C58 C 0.6233(4) 0.4924(2) 0.4304(2) 0.0263(10) Uani 1 1 d . . . . .
C59 C 0.1822(3) 0.6711(2) 0.42644(19) 0.0206(9) Uani 1 1 d . . . . .
C60 C 0.0390(4) 0.6903(2) 0.5108(2) 0.0268(10) Uani 1 1 d . . . . .
H60 H 0.106389 0.673348 0.538736 0.032 Uiso 1 1 calc R U . . .
C61 C 0.0216(5) 0.7649(3) 0.5263(3) 0.0428(13) Uani 1 1 d . . . . .
H61A H -0.045523 0.782490 0.500451 0.064 Uiso 1 1 calc R U . . .
H61B H 0.090576 0.790755 0.516991 0.064 Uiso 1 1 calc R U . . .
H61C H 0.008693 0.769683 0.571309 0.064 Uiso 1 1 calc R U . . .
C62 C -0.0671(4) 0.6485(3) 0.5258(2) 0.0397(12) Uani 1 1 d . . . . .
H62A H -0.084878 0.657211 0.569677 0.060 Uiso 1 1 calc R U . . .
H62B H -0.050938 0.600001 0.520541 0.060 Uiso 1 1 calc R U . . .
H62C H -0.133244 0.661717 0.496883 0.060 Uiso 1 1 calc R U . . .
C63 C 0.3311(3) 0.7173(2) 0.49894(19) 0.0202(9) Uani 1 1 d . . . . .
C64 C 0.3218(4) 0.7845(2) 0.4641(2) 0.0270(10) Uani 1 1 d . . . . .
H64A H 0.357605 0.820417 0.491134 0.041 Uiso 1 1 calc R U . . .
H64B H 0.240201 0.795461 0.453680 0.041 Uiso 1 1 calc R U . . .
H64C H 0.361538 0.781270 0.424973 0.041 Uiso 1 1 calc R U . . .
C65 C 0.4040(3) 0.7156(2) 0.55451(19) 0.0206(9) Uani 1 1 d . . . . .
H65 H 0.454428 0.753378 0.561797 0.025 Uiso 1 1 calc R U . . .
C66 C 0.4110(3) 0.6641(2) 0.60105(19) 0.0218(9) Uani 1 1 d . . . . .
C67 C 0.3625(4) 0.5585(2) 0.64811(19) 0.0214(9) Uani 1 1 d . . . . .
C68 C 0.4608(4) 0.5190(2) 0.6672(2) 0.0257(9) Uani 1 1 d . . . . .
C69 C 0.5653(4) 0.5140(3) 0.6295(2) 0.0321(11) Uani 1 1 d . . . . .
H69 H 0.552943 0.545035 0.592158 0.039 Uiso 1 1 calc R U . . .
C70 C 0.6780(4) 0.5353(3) 0.6669(3) 0.0455(13) Uani 1 1 d . . . . .
H70A H 0.671697 0.582606 0.680858 0.068 Uiso 1 1 calc R U . . .
H70B H 0.742330 0.531117 0.639732 0.068 Uiso 1 1 calc R U . . .
H70C H 0.691952 0.505703 0.704022 0.068 Uiso 1 1 calc R U . . .
C71 C 0.5785(4) 0.4420(3) 0.6047(3) 0.0455(13) Uani 1 1 d . . . . .
H71A H 0.597437 0.411074 0.640299 0.068 Uiso 1 1 calc R U . . .
H71B H 0.640598 0.440952 0.575789 0.068 Uiso 1 1 calc R U . . .
H71C H 0.505915 0.427584 0.581865 0.068 Uiso 1 1 calc R U . . .
C72 C 0.4575(4) 0.4820(2) 0.7233(2) 0.0317(11) Uani 1 1 d . . . . .
H72 H 0.522916 0.455598 0.737568 0.038 Uiso 1 1 calc R U . . .
C73 C 0.3628(4) 0.4825(2) 0.7588(2) 0.0336(11) Uani 1 1 d . . . . .
H73 H 0.364236 0.457829 0.797464 0.040 Uiso 1 1 calc R U . . .
C74 C 0.2660(4) 0.5189(2) 0.7378(2) 0.0322(11) Uani 1 1 d . . . . .
H74 H 0.199989 0.517858 0.761747 0.039 Uiso 1 1 calc R U . . .
C75 C 0.2626(4) 0.5574(2) 0.6817(2) 0.0250(9) Uani 1 1 d . . . . .
C76 C 0.1535(4) 0.5958(2) 0.6593(2) 0.0287(10) Uani 1 1 d . . . . .
H76 H 0.146147 0.593500 0.611944 0.034 Uiso 1 1 calc R U . . .
C77 C 0.1607(4) 0.6714(3) 0.6776(2) 0.0407(12) Uani 1 1 d . . . . .
H77A H 0.179802 0.675634 0.723347 0.061 Uiso 1 1 calc R U . . .
H77B H 0.086114 0.693351 0.666268 0.061 Uiso 1 1 calc R U . . .
H77C H 0.220758 0.693614 0.654740 0.061 Uiso 1 1 calc R U . . .
C78 C 0.0436(4) 0.5640(3) 0.6827(2) 0.0395(12) Uani 1 1 d . . . . .
H78A H 0.041951 0.515240 0.672997 0.059 Uiso 1 1 calc R U . . .
H78B H -0.024538 0.586028 0.661497 0.059 Uiso 1 1 calc R U . . .
H78C H 0.043232 0.570446 0.728684 0.059 Uiso 1 1 calc R U . . .
C79 C 0.6204(3) 0.6333(2) 0.4097(2) 0.0222(9) Uani 1 1 d . . . . .
C80 C 0.6088(4) 0.7020(2) 0.4255(2) 0.0312(11) Uani 1 1 d . . . . .
H80 H 0.582479 0.713750 0.465553 0.037 Uiso 1 1 calc R U . . .
C81 C 0.6350(4) 0.7531(3) 0.3840(3) 0.0412(13) Uani 1 1 d . . . . .
H81 H 0.623790 0.799411 0.394936 0.049 Uiso 1 1 calc R U . . .
C82 C 0.6774(4) 0.7370(3) 0.3268(3) 0.0394(12) Uani 1 1 d . . . . .
H82 H 0.697162 0.772051 0.298555 0.047 Uiso 1 1 calc R U . . .
C83 C 0.6911(4) 0.6688(3) 0.3106(2) 0.0345(11) Uani 1 1 d . . . . .
H83 H 0.721066 0.657210 0.271460 0.041 Uiso 1 1 calc R U . . .
C84 C 0.6612(4) 0.6186(2) 0.3513(2) 0.0271(10) Uani 1 1 d . . . . .
H84 H 0.668664 0.572398 0.339119 0.033 Uiso 1 1 calc R U . . .
C85 C 0.7703(4) 0.4135(3) 0.4017(2) 0.0396(12) Uani 1 1 d . . . . .
H85 H 0.849618 0.401914 0.400939 0.048 Uiso 1 1 calc R U . . .
C86 C 0.7383(4) 0.4738(2) 0.4299(2) 0.0327(11) Uani 1 1 d . . . . .
H86 H 0.796353 0.502729 0.449242 0.039 Uiso 1 1 calc R U . . .
C87 C -0.0054(4) 0.4377(2) 0.5374(2) 0.0312(11) Uani 1 1 d . . . . .
H87 H -0.028800 0.461669 0.499629 0.037 Uiso 1 1 calc R U . . .
C88 C -0.0882(4) 0.4136(3) 0.5756(3) 0.0386(12) Uani 1 1 d . . . . .
H88 H -0.167882 0.421248 0.564188 0.046 Uiso 1 1 calc R U . . .
C89 C -0.0542(5) 0.3782(3) 0.6306(3) 0.0427(13) Uani 1 1 d . . . . .
H89 H -0.110344 0.361022 0.656895 0.051 Uiso 1 1 calc R U . . .
C90 C 0.0601(5) 0.3683(3) 0.6465(3) 0.0472(14) Uani 1 1 d . . . . .
H90 H 0.083293 0.344003 0.684135 0.057 Uiso 1 1 calc R U . . .
C91 C 0.1445(4) 0.3931(3) 0.6086(2) 0.0374(12) Uani 1 1 d . . . . .
H91 H 0.224185 0.386477 0.620677 0.045 Uiso 1 1 calc R U . . .
C92 C 0.2154(4) 0.3934(2) 0.4396(2) 0.0266(10) Uani 1 1 d . . . . .
C93 C 0.2750(4) 0.3333(3) 0.4503(3) 0.0405(12) Uani 1 1 d . . . . .
H93 H 0.318298 0.326591 0.489782 0.049 Uiso 1 1 calc R U . . .
C94 C 0.2733(5) 0.2831(3) 0.4053(3) 0.0583(17) Uani 1 1 d . . . . .
H94 H 0.314109 0.241763 0.413829 0.070 Uiso 1 1 calc R U . . .
C95 C 0.2133(7) 0.2925(4) 0.3487(3) 0.074(2) Uani 1 1 d . . . . .
H95 H 0.213249 0.258055 0.317155 0.089 Uiso 1 1 calc R U . . .
C96 C 0.1519(8) 0.3521(4) 0.3364(3) 0.086(3) Uani 1 1 d . . . . .
H96 H 0.109358 0.358147 0.296616 0.103 Uiso 1 1 calc R U . . .
C97 C 0.1523(6) 0.4030(3) 0.3819(3) 0.0607(18) Uani 1 1 d . . . . .
H97 H 0.110043 0.443882 0.373626 0.073 Uiso 1 1 calc R U . . .
C98 C 0.4709(4) 0.6831(2) 0.6641(2) 0.0318(11) Uani 1 1 d . . . . .
H98A H 0.492940 0.731232 0.663628 0.048 Uiso 1 1 calc R U . . .
H98B H 0.540302 0.655048 0.672228 0.048 Uiso 1 1 calc R U . . .
H98C H 0.418621 0.675400 0.697674 0.048 Uiso 1 1 calc R U . . .
C99 C 0.2076(4) 0.6644(2) 0.3629(2) 0.0219(9) Uani 1 1 d . . . . .
C100 C 0.1165(4) 0.6691(2) 0.3162(2) 0.0282(10) Uani 1 1 d . . . . .
H100 H 0.132150 0.664905 0.272890 0.034 Uiso 1 1 calc R U . . .
C101 C 0.0051(4) 0.6795(2) 0.3310(2) 0.0321(11) Uani 1 1 d . . . . .
H101 H -0.055485 0.682210 0.298283 0.039 Uiso 1 1 calc R U . . .
C102 C -0.0188(4) 0.6860(2) 0.3937(2) 0.0305(11) Uani 1 1 d . . . . .
H102 H -0.096283 0.693498 0.403587 0.037 Uiso 1 1 calc R U . . .
C103 C 0.3288(4) 0.6520(2) 0.3430(2) 0.0255(10) Uani 1 1 d . . . . .
H103 H 0.383641 0.653722 0.381827 0.031 Uiso 1 1 calc R U . . .
C104 C 0.3650(4) 0.7065(3) 0.2970(2) 0.0346(11) Uani 1 1 d . . . . .
H10A H 0.314207 0.704378 0.257789 0.052 Uiso 1 1 calc R U . . .
H10B H 0.444996 0.698448 0.287156 0.052 Uiso 1 1 calc R U . . .
H10C H 0.358860 0.751475 0.316354 0.052 Uiso 1 1 calc R U . . .
C105 C 0.3372(4) 0.5815(2) 0.3133(2) 0.0365(12) Uani 1 1 d . . . . .
H10D H 0.311606 0.547111 0.342748 0.055 Uiso 1 1 calc R U . . .
H10E H 0.417441 0.572474 0.304573 0.055 Uiso 1 1 calc R U . . .
H10F H 0.287868 0.579737 0.273645 0.055 Uiso 1 1 calc R U . . .
O6 O 0.3297(2) 0.47227(15) 0.53368(14) 0.0289(7) Uani 1 1 d . . . . .
N3 N 0.1850(3) 0.53125(19) 0.47236(18) 0.0333(9) Uani 1 1 d . . . . .
H3 H 0.125346 0.547485 0.448929 0.040 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
P1 O2 1.439(4) . ?
P1 C4 1.809(5) . ?
P1 N5 1.618(4) . ?
P1 C13 1.811(4) . ?
P2 O1 1.600(3) . ?
P2 C6 1.843(5) . ?
P2 C18 1.828(5) . ?
P3 O4 1.591(3) . ?
P3 C58 1.833(5) . ?
P3 C79 1.847(4) . ?
Al4 O4 1.747(3) . ?
Al4 N8 1.957(3) . ?
Al4 N6 1.909(4) . ?
Al4 O6 2.059(3) . ?
Al4 N3 1.913(4) . ?
P5 C3 1.802(4) . ?
P5 C92 1.796(5) . ?
P5 O6 1.513(3) . ?
P5 N3 1.587(4) . ?
Al1 O1 1.718(3) . ?
Al1 N4 1.884(3) . ?
Al1 N1 1.883(4) . ?
Al1 N5 1.782(4) . ?
N4 C24 1.342(5) . ?
N4 C41 1.450(5) . ?
N8 C59 1.460(5) . ?
N8 C63 1.318(5) . ?
N6 C66 1.340(5) . ?
N6 C67 1.467(5) . ?
N1 C27 1.352(5) . ?
N1 C29 1.464(5) . ?
C5 C59 1.413(6) . ?
C5 C60 1.513(6) . ?
C5 C102 1.392(6) . ?
C3 C87 1.378(6) . ?
C3 C91 1.373(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.373(8) . ?
C1 C14 1.370(9) . ?
C2 H2 0.9500 . ?
C2 C106 1.404(7) . ?
C106 H106 0.9500 . ?
C106 C4 1.394(7) . ?
C4 C15 1.400(7) . ?
N5 H5 0.8800 . ?
C6 C7 1.382(6) . ?
C6 C17 1.405(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.398(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.382(7) . ?
C9 H9 0.9500 . ?
C9 C16 1.381(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.364(7) . ?
C10 C54 1.367(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.374(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.380(6) . ?
C13 C53 1.376(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.377(8) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.386(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.392(6) . ?
C18 C23 1.402(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.379(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.384(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.385(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.379(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.503(6) . ?
C24 C26 1.405(6) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26 0.9500 . ?
C26 C27 1.393(6) . ?
C27 C28 1.512(6) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.398(6) . ?
C29 C37 1.410(6) . ?
C30 C31 1.519(6) . ?
C30 C34 1.398(6) . ?
C31 H31 1.0000 . ?
C31 C32 1.534(7) . ?
C31 C33 1.525(7) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34 0.9500 . ?
C34 C35 1.374(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.385(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.394(6) . ?
C37 C38 1.513(6) . ?
C38 H38 1.0000 . ?
C38 C39 1.525(7) . ?
C38 C40 1.532(6) . ?
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 C42 1.408(6) . ?
C41 C46 1.404(6) . ?
C42 C43 1.398(6) . ?
C42 C50 1.522(7) . ?
C43 H43 0.9500 . ?
C43 C44 1.380(7) . ?
C44 H44 0.9500 . ?
C44 C45 1.379(6) . ?
C45 H45 0.9500 . ?
C45 C46 1.394(6) . ?
C46 C47 1.510(6) . ?
C47 H47 1.0000 . ?
C47 C48 1.531(7) . ?
C47 C49 1.545(7) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50 1.0000 . ?
C50 C51 1.537(7) . ?
C50 C52 1.525(7) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53 0.9500 . ?
C53 C54 1.382(7) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C55 C56 1.375(7) . ?
C55 C85 1.381(8) . ?
C56 H56 0.9500 . ?
C56 C57 1.386(7) . ?
C57 H57 0.9500 . ?
C57 C58 1.393(6) . ?
C58 C86 1.386(6) . ?
C59 C99 1.403(6) . ?
C60 H60 1.0000 . ?
C60 C61 1.520(7) . ?
C60 C62 1.533(6) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.513(6) . ?
C63 C65 1.395(6) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65 0.9500 . ?
C65 C66 1.411(6) . ?
C66 C98 1.504(6) . ?
C67 C68 1.413(6) . ?
C67 C75 1.406(6) . ?
C68 C69 1.505(6) . ?
C68 C72 1.394(6) . ?
C69 H69 1.0000 . ?
C69 C70 1.535(7) . ?
C69 C71 1.521(7) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72 0.9500 . ?
C72 C73 1.378(7) . ?
C73 H73 0.9500 . ?
C73 C74 1.376(6) . ?
C74 H74 0.9500 . ?
C74 C75 1.406(6) . ?
C75 C76 1.519(6) . ?
C76 H76 1.0000 . ?
C76 C77 1.536(7) . ?
C76 C78 1.537(6) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 C80 1.400(6) . ?
C79 C84 1.387(6) . ?
C80 H80 0.9500 . ?
C80 C81 1.384(7) . ?
C81 H81 0.9500 . ?
C81 C82 1.377(8) . ?
C82 H82 0.9500 . ?
C82 C83 1.395(7) . ?
C83 H83 0.9500 . ?
C83 C84 1.371(6) . ?
C84 H84 0.9500 . ?
C85 H85 0.9500 . ?
C85 C86 1.389(7) . ?
C86 H86 0.9500 . ?
C87 H87 0.9500 . ?
C87 C88 1.385(7) . ?
C88 H88 0.9500 . ?
C88 C89 1.386(7) . ?
C89 H89 0.9500 . ?
C89 C90 1.358(8) . ?
C90 H90 0.9500 . ?
C90 C91 1.401(7) . ?
C91 H91 0.9500 . ?
C92 C93 1.378(7) . ?
C92 C97 1.388(7) . ?
C93 H93 0.9500 . ?
C93 C94 1.371(7) . ?
C94 H94 0.9500 . ?
C94 C95 1.350(9) . ?
C95 H95 0.9500 . ?
C95 C96 1.386(11) . ?
C96 H96 0.9500 . ?
C96 C97 1.388(9) . ?
C97 H97 0.9500 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 C100 1.395(6) . ?
C99 C103 1.519(6) . ?
C100 H100 0.9500 . ?
C100 C101 1.369(6) . ?
C101 H101 0.9500 . ?
C101 C102 1.382(7) . ?
C102 H102 0.9500 . ?
C103 H103 1.0000 . ?
C103 C104 1.527(6) . ?
C103 C105 1.527(6) . ?
C104 H10A 0.9800 . ?
C104 H10B 0.9800 . ?
C104 H10C 0.9800 . ?
C105 H10D 0.9800 . ?
C105 H10E 0.9800 . ?
C105 H10F 0.9800 . ?
N3 H3 0.8800 . ?

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 P1 C4 110.9(2) . . ?
O2 P1 N5 113.4(2) . . ?
O2 P1 C13 112.8(2) . . ?
C4 P1 C13 104.4(2) . . ?
N5 P1 C4 108.4(2) . . ?
N5 P1 C13 106.42(19) . . ?
O1 P2 C6 103.77(18) . . ?
O1 P2 C18 101.58(18) . . ?
C18 P2 C6 100.0(2) . . ?
O4 P3 C58 102.12(19) . . ?
O4 P3 C79 103.57(17) . . ?
C58 P3 C79 99.2(2) . . ?
O4 Al4 N8 97.44(15) . . ?
O4 Al4 N6 110.20(15) . . ?
O4 Al4 O6 94.76(14) . . ?
O4 Al4 N3 119.59(16) . . ?
N8 Al4 O6 163.72(14) . . ?
N6 Al4 N8 94.06(15) . . ?
N6 Al4 O6 91.78(13) . . ?
N6 Al4 N3 128.43(17) . . ?
N3 Al4 N8 92.18(15) . . ?
N3 Al4 O6 72.37(14) . . ?
C92 P5 C3 105.3(2) . . ?
O6 P5 C3 112.29(18) . . ?
O6 P5 C92 113.86(19) . . ?
O6 P5 N3 98.46(18) . . ?
N3 P5 C3 114.1(2) . . ?
N3 P5 C92 113.0(2) . . ?
O1 Al1 N4 107.75(15) . . ?
O1 Al1 N1 110.76(15) . . ?
O1 Al1 N5 115.23(16) . . ?
N1 Al1 N4 98.61(15) . . ?
N5 Al1 N4 105.46(16) . . ?
N5 Al1 N1 117.07(17) . . ?
P2 O1 Al1 150.5(2) . . ?
C24 N4 Al1 116.2(3) . . ?
C24 N4 C41 120.1(3) . . ?
C41 N4 Al1 123.3(3) . . ?
P3 O4 Al4 145.21(18) . . ?
C59 N8 Al4 121.1(3) . . ?
C63 N8 Al4 119.0(3) . . ?
C63 N8 C59 119.4(3) . . ?
C66 N6 Al4 118.2(3) . . ?
C66 N6 C67 116.3(3) . . ?
C67 N6 Al4 124.7(3) . . ?
C27 N1 Al1 115.1(3) . . ?
C27 N1 C29 117.7(3) . . ?
C29 N1 Al1 126.7(3) . . ?
C59 C5 C60 122.0(4) . . ?
C102 C5 C59 117.8(4) . . ?
C102 C5 C60 120.2(4) . . ?
C87 C3 P5 118.2(3) . . ?
C91 C3 P5 122.1(3) . . ?
C91 C3 C87 119.7(4) . . ?
C2 C1 H1 119.6 . . ?
C14 C1 H1 119.6 . . ?
C14 C1 C2 120.9(6) . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C106 120.4(6) . . ?
C106 C2 H2 119.8 . . ?
C2 C106 H106 120.3 . . ?
C4 C106 C2 119.4(5) . . ?
C4 C106 H106 120.3 . . ?
C106 C4 P1 118.2(4) . . ?
C106 C4 C15 118.4(5) . . ?
C15 C4 P1 123.4(4) . . ?
P1 N5 Al1 127.5(2) . . ?
P1 N5 H5 116.2 . . ?
Al1 N5 H5 116.2 . . ?
C7 C6 P2 116.8(3) . . ?
C7 C6 C17 118.1(4) . . ?
C17 C6 P2 125.0(3) . . ?
C6 C7 H7 119.3 . . ?
C6 C7 C8 121.5(5) . . ?
C8 C7 H7 119.3 . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.5(5) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 H9 120.1 . . ?
C16 C9 C8 119.9(4) . . ?
C16 C9 H9 120.1 . . ?
C11 C10 H10 119.7 . . ?
C11 C10 C54 120.6(5) . . ?
C54 C10 H10 119.7 . . ?
C10 C11 H11 120.3 . . ?
C10 C11 C12 119.4(5) . . ?
C12 C11 H11 120.3 . . ?
C11 C12 H12 119.3 . . ?
C11 C12 C13 121.5(5) . . ?
C13 C12 H12 119.3 . . ?
C12 C13 P1 122.2(4) . . ?
C53 C13 P1 119.9(3) . . ?
C53 C13 C12 117.9(4) . . ?
C1 C14 H14 120.3 . . ?
C1 C14 C15 119.3(6) . . ?
C15 C14 H14 120.3 . . ?
C4 C15 H15 119.2 . . ?
C14 C15 C4 121.6(5) . . ?
C14 C15 H15 119.2 . . ?
C9 C16 H16 119.7 . . ?
C9 C16 C17 120.5(4) . . ?
C17 C16 H16 119.7 . . ?
C6 C17 H17 119.7 . . ?
C16 C17 C6 120.5(4) . . ?
C16 C17 H17 119.7 . . ?
C19 C18 P2 122.6(4) . . ?
C19 C18 C23 118.7(4) . . ?
C23 C18 P2 118.7(4) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.3(5) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.4(5) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.2(5) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.5(5) . . ?
C23 C22 H22 120.2 . . ?
C18 C23 H23 119.6 . . ?
C22 C23 C18 120.8(5) . . ?
C22 C23 H23 119.6 . . ?
N4 C24 C25 121.2(3) . . ?
N4 C24 C26 121.6(4) . . ?
C26 C24 C25 117.2(4) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26 116.0 . . ?
C27 C26 C24 128.1(4) . . ?
C27 C26 H26 116.0 . . ?
N1 C27 C26 123.3(4) . . ?
N1 C27 C28 119.5(4) . . ?
C26 C27 C28 117.2(4) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 N1 120.3(4) . . ?
C30 C29 C37 121.4(4) . . ?
C37 C29 N1 118.3(4) . . ?
C29 C30 C31 122.8(4) . . ?
C29 C30 C34 118.4(4) . . ?
C34 C30 C31 118.8(4) . . ?
C30 C31 H31 107.8 . . ?
C30 C31 C32 113.5(4) . . ?
C30 C31 C33 109.8(4) . . ?
C32 C31 H31 107.8 . . ?
C33 C31 H31 107.8 . . ?
C33 C31 C32 109.9(4) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 H34 119.5 . . ?
C35 C34 C30 121.1(4) . . ?
C35 C34 H34 119.5 . . ?
C34 C35 H35 120.1 . . ?
C34 C35 C36 119.7(4) . . ?
C36 C35 H35 120.1 . . ?
C35 C36 H36 119.1 . . ?
C35 C36 C37 121.7(4) . . ?
C37 C36 H36 119.1 . . ?
C29 C37 C38 122.4(4) . . ?
C36 C37 C29 117.5(4) . . ?
C36 C37 C38 120.1(4) . . ?
C37 C38 H38 107.3 . . ?
C37 C38 C39 112.6(4) . . ?
C37 C38 C40 112.8(4) . . ?
C39 C38 H38 107.3 . . ?
C39 C38 C40 109.2(4) . . ?
C40 C38 H38 107.3 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 N4 118.4(4) . . ?
C46 C41 N4 120.3(4) . . ?
C46 C41 C42 121.3(4) . . ?
C41 C42 C50 122.8(4) . . ?
C43 C42 C41 118.2(4) . . ?
C43 C42 C50 119.0(4) . . ?
C42 C43 H43 119.6 . . ?
C44 C43 C42 120.9(4) . . ?
C44 C43 H43 119.6 . . ?
C43 C44 H44 119.9 . . ?
C45 C44 C43 120.2(4) . . ?
C45 C44 H44 119.9 . . ?
C44 C45 H45 119.4 . . ?
C44 C45 C46 121.3(4) . . ?
C46 C45 H45 119.4 . . ?
C41 C46 C47 123.1(4) . . ?
C45 C46 C41 118.1(4) . . ?
C45 C46 C47 118.8(4) . . ?
C46 C47 H47 108.0 . . ?
C46 C47 C48 111.2(4) . . ?
C46 C47 C49 111.4(4) . . ?
C48 C47 H47 108.0 . . ?
C48 C47 C49 110.2(4) . . ?
C49 C47 H47 108.0 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C42 C50 H50 107.9 . . ?
C42 C50 C51 110.6(4) . . ?
C42 C50 C52 112.7(4) . . ?
C51 C50 H50 107.9 . . ?
C52 C50 H50 107.9 . . ?
C52 C50 C51 109.7(4) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C13 C53 H53 119.5 . . ?
C13 C53 C54 121.0(5) . . ?
C54 C53 H53 119.5 . . ?
C10 C54 C53 119.5(5) . . ?
C10 C54 H54 120.2 . . ?
C53 C54 H54 120.2 . . ?
C56 C55 H55 120.2 . . ?
C56 C55 C85 119.7(5) . . ?
C85 C55 H55 120.2 . . ?
C55 C56 H56 119.5 . . ?
C55 C56 C57 121.0(5) . . ?
C57 C56 H56 119.5 . . ?
C56 C57 H57 120.0 . . ?
C56 C57 C58 119.9(4) . . ?
C58 C57 H57 120.0 . . ?
C57 C58 P3 122.2(3) . . ?
C86 C58 P3 119.1(4) . . ?
C86 C58 C57 118.6(4) . . ?
C5 C59 N8 118.4(4) . . ?
C99 C59 N8 120.4(4) . . ?
C99 C59 C5 121.2(4) . . ?
C5 C60 H60 107.8 . . ?
C5 C60 C61 110.6(4) . . ?
C5 C60 C62 112.3(4) . . ?
C61 C60 H60 107.8 . . ?
C61 C60 C62 110.5(4) . . ?
C62 C60 H60 107.8 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N8 C63 C64 121.3(3) . . ?
N8 C63 C65 122.1(4) . . ?
C65 C63 C64 116.5(4) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65 116.4 . . ?
C63 C65 C66 127.1(4) . . ?
C66 C65 H65 116.4 . . ?
N6 C66 C65 123.3(4) . . ?
N6 C66 C98 120.6(4) . . ?
C65 C66 C98 116.0(4) . . ?
C68 C67 N6 119.8(4) . . ?
C75 C67 N6 118.5(3) . . ?
C75 C67 C68 121.7(4) . . ?
C67 C68 C69 123.4(4) . . ?
C72 C68 C67 117.2(4) . . ?
C72 C68 C69 119.4(4) . . ?
C68 C69 H69 107.8 . . ?
C68 C69 C70 113.5(4) . . ?
C68 C69 C71 110.6(4) . . ?
C70 C69 H69 107.8 . . ?
C71 C69 H69 107.8 . . ?
C71 C69 C70 109.1(4) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C68 C72 H72 118.9 . . ?
C73 C72 C68 122.3(4) . . ?
C73 C72 H72 118.9 . . ?
C72 C73 H73 120.2 . . ?
C74 C73 C72 119.6(4) . . ?
C74 C73 H73 120.2 . . ?
C73 C74 H74 119.3 . . ?
C73 C74 C75 121.4(4) . . ?
C75 C74 H74 119.3 . . ?
C67 C75 C76 122.4(4) . . ?
C74 C75 C67 117.6(4) . . ?
C74 C75 C76 120.0(4) . . ?
C75 C76 H76 107.2 . . ?
C75 C76 C77 112.0(4) . . ?
C75 C76 C78 113.0(4) . . ?
C77 C76 H76 107.2 . . ?
C77 C76 C78 110.1(4) . . ?
C78 C76 H76 107.2 . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C76 C78 H78A 109.5 . . ?
C76 C78 H78B 109.5 . . ?
C76 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C80 C79 P3 116.3(3) . . ?
C84 C79 P3 126.3(3) . . ?
C84 C79 C80 117.3(4) . . ?
C79 C80 H80 119.4 . . ?
C81 C80 C79 121.3(5) . . ?
C81 C80 H80 119.4 . . ?
C80 C81 H81 119.9 . . ?
C82 C81 C80 120.1(5) . . ?
C82 C81 H81 119.9 . . ?
C81 C82 H82 120.3 . . ?
C81 C82 C83 119.4(5) . . ?
C83 C82 H82 120.3 . . ?
C82 C83 H83 120.0 . . ?
C84 C83 C82 119.9(5) . . ?
C84 C83 H83 120.0 . . ?
C79 C84 H84 119.0 . . ?
C83 C84 C79 122.0(4) . . ?
C83 C84 H84 119.0 . . ?
C55 C85 H85 120.2 . . ?
C55 C85 C86 119.7(5) . . ?
C86 C85 H85 120.2 . . ?
C58 C86 C85 121.1(5) . . ?
C58 C86 H86 119.4 . . ?
C85 C86 H86 119.4 . . ?
C3 C87 H87 119.6 . . ?
C3 C87 C88 120.8(4) . . ?
C88 C87 H87 119.6 . . ?
C87 C88 H88 120.2 . . ?
C87 C88 C89 119.6(4) . . ?
C89 C88 H88 120.2 . . ?
C88 C89 H89 120.3 . . ?
C90 C89 C88 119.3(5) . . ?
C90 C89 H89 120.3 . . ?
C89 C90 H90 119.3 . . ?
C89 C90 C91 121.5(5) . . ?
C91 C90 H90 119.3 . . ?
C3 C91 C90 119.1(5) . . ?
C3 C91 H91 120.5 . . ?
C90 C91 H91 120.5 . . ?
C93 C92 P5 121.3(4) . . ?
C93 C92 C97 119.0(5) . . ?
C97 C92 P5 119.6(4) . . ?
C92 C93 H93 119.2 . . ?
C94 C93 C92 121.5(5) . . ?
C94 C93 H93 119.3 . . ?
C93 C94 H94 120.1 . . ?
C95 C94 C93 119.7(6) . . ?
C95 C94 H94 120.1 . . ?
C94 C95 H95 119.8 . . ?
C94 C95 C96 120.4(6) . . ?
C96 C95 H95 119.8 . . ?
C95 C96 H96 119.8 . . ?
C95 C96 C97 120.3(6) . . ?
C97 C96 H96 119.8 . . ?
C92 C97 H97 120.5 . . ?
C96 C97 C92 119.0(6) . . ?
C96 C97 H97 120.5 . . ?
C66 C98 H98A 109.5 . . ?
C66 C98 H98B 109.5 . . ?
C66 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C59 C99 C103 123.2(4) . . ?
C100 C99 C59 118.0(4) . . ?
C100 C99 C103 118.8(4) . . ?
C99 C100 H100 119.1 . . ?
C101 C100 C99 121.7(4) . . ?
C101 C100 H100 119.1 . . ?
C100 C101 H101 120.1 . . ?
C100 C101 C102 119.8(4) . . ?
C102 C101 H101 120.1 . . ?
C5 C102 H102 119.2 . . ?
C101 C102 C5 121.5(4) . . ?
C101 C102 H102 119.2 . . ?
C99 C103 H103 108.2 . . ?
C99 C103 C104 111.7(4) . . ?
C99 C103 C105 110.4(4) . . ?
C104 C103 H103 108.2 . . ?
C105 C103 H103 108.2 . . ?
C105 C103 C104 110.1(4) . . ?
C103 C104 H10A 109.5 . . ?
C103 C104 H10B 109.5 . . ?
C103 C104 H10C 109.5 . . ?
H10A C104 H10B 109.5 . . ?
H10A C104 H10C 109.5 . . ?
H10B C104 H10C 109.5 . . ?
C103 C105 H10D 109.5 . . ?
C103 C105 H10E 109.5 . . ?
C103 C105 H10F 109.5 . . ?
H10D C105 H10E 109.5 . . ?
H10D C105 H10F 109.5 . . ?
H10E C105 H10F 109.5 . . ?
P5 O6 Al4 92.89(15) . . ?
Al4 N3 H3 131.9 . . ?
P5 N3 Al4 96.3(2) . . ?
P5 N3 H3 131.9 . . ?

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
P1 C4 C15 C14 175.9(4) . . . . ?
P1 C13 C53 C54 179.7(4) . . . . ?
P2 C6 C7 C8 -177.5(4) . . . . ?
P2 C6 C17 C16 175.7(3) . . . . ?
P2 C18 C19 C20 179.6(4) . . . . ?
P2 C18 C23 C22 -178.8(4) . . . . ?
P3 C58 C86 C85 177.7(4) . . . . ?
P3 C79 C80 C81 178.3(4) . . . . ?
P3 C79 C84 C83 -175.8(3) . . . . ?
Al4 N8 C59 C5 96.3(4) . . . . ?
Al4 N8 C59 C99 -80.4(4) . . . . ?
Al4 N8 C63 C64 160.2(3) . . . . ?
Al4 N8 C63 C65 -19.8(5) . . . . ?
Al4 N6 C66 C65 18.8(5) . . . . ?
Al4 N6 C66 C98 -164.2(3) . . . . ?
Al4 N6 C67 C68 85.8(4) . . . . ?
Al4 N6 C67 C75 -94.4(4) . . . . ?
P5 C3 C87 C88 177.8(4) . . . . ?
P5 C3 C91 C90 -177.1(4) . . . . ?
P5 C92 C93 C94 177.1(4) . . . . ?
P5 C92 C97 C96 -177.7(5) . . . . ?
Al1 N4 C24 C25 -161.1(3) . . . . ?
Al1 N4 C24 C26 19.9(5) . . . . ?
Al1 N4 C41 C42 -98.7(4) . . . . ?
Al1 N4 C41 C46 78.3(4) . . . . ?
Al1 N1 C27 C26 -16.0(5) . . . . ?
Al1 N1 C27 C28 164.1(3) . . . . ?
Al1 N1 C29 C30 -86.7(5) . . . . ?
Al1 N1 C29 C37 93.4(4) . . . . ?
O1 P2 C6 C7 -77.1(4) . . . . ?
O1 P2 C6 C17 106.5(4) . . . . ?
O1 P2 C18 C19 -2.4(4) . . . . ?
O1 P2 C18 C23 176.0(3) . . . . ?
O1 Al1 N4 C24 74.7(3) . . . . ?
O1 Al1 N4 C41 -97.6(3) . . . . ?
O1 Al1 N1 C27 -74.7(3) . . . . ?
O1 Al1 N1 C29 97.2(3) . . . . ?
O1 Al1 N5 P1 -56.1(3) . . . . ?
O2 P1 C4 C106 -26.9(4) . . . . ?
O2 P1 C4 C15 155.2(4) . . . . ?
O2 P1 N5 Al1 -5.3(4) . . . . ?
O2 P1 C13 C12 -177.8(4) . . . . ?
O2 P1 C13 C53 2.6(5) . . . . ?
N4 Al1 O1 P2 -96.3(4) . . . . ?
N4 Al1 N1 C27 38.1(3) . . . . ?
N4 Al1 N1 C29 -150.0(3) . . . . ?
N4 Al1 N5 P1 -174.8(3) . . . . ?
N4 C24 C26 C27 14.0(7) . . . . ?
N4 C41 C42 C43 178.4(4) . . . . ?
N4 C41 C42 C50 -3.8(6) . . . . ?
N4 C41 C46 C45 -177.6(4) . . . . ?
N4 C41 C46 C47 1.6(6) . . . . ?
O4 P3 C58 C57 1.0(4) . . . . ?
O4 P3 C58 C86 -175.0(4) . . . . ?
O4 P3 C79 C80 78.6(4) . . . . ?
O4 P3 C79 C84 -104.5(4) . . . . ?
N8 Al4 O4 P3 107.6(4) . . . . ?
N8 C59 C99 C100 176.9(4) . . . . ?
N8 C59 C99 C103 -2.8(6) . . . . ?
N8 C63 C65 C66 -12.8(7) . . . . ?
N6 Al4 O4 P3 10.5(4) . . . . ?
N6 C67 C68 C69 -5.8(6) . . . . ?
N6 C67 C68 C72 175.8(4) . . . . ?
N6 C67 C75 C74 -175.7(4) . . . . ?
N6 C67 C75 C76 4.5(6) . . . . ?
N1 Al1 O1 P2 10.5(5) . . . . ?
N1 Al1 N4 C24 -40.5(3) . . . . ?
N1 Al1 N4 C41 147.2(3) . . . . ?
N1 Al1 N5 P1 76.8(3) . . . . ?
N1 C29 C30 C31 7.2(7) . . . . ?
N1 C29 C30 C34 -175.3(4) . . . . ?
N1 C29 C37 C36 175.6(4) . . . . ?
N1 C29 C37 C38 -3.0(6) . . . . ?
C5 C59 C99 C100 0.4(6) . . . . ?
C5 C59 C99 C103 -179.3(4) . . . . ?
C3 P5 C92 C93 -77.6(4) . . . . ?
C3 P5 C92 C97 99.5(4) . . . . ?
C3 P5 O6 Al4 -120.19(17) . . . . ?
C3 P5 N3 Al4 118.77(19) . . . . ?
C3 C87 C88 C89 -0.4(8) . . . . ?
C1 C2 C106 C4 0.2(8) . . . . ?
C1 C14 C15 C4 2.3(9) . . . . ?
C2 C1 C14 C15 -1.3(10) . . . . ?
C2 C106 C4 P1 -177.3(4) . . . . ?
C2 C106 C4 C15 0.7(7) . . . . ?
C106 C4 C15 C14 -2.0(8) . . . . ?
C4 P1 N5 Al1 118.3(3) . . . . ?
C4 P1 C13 C12 61.6(5) . . . . ?
C4 P1 C13 C53 -117.9(4) . . . . ?
N5 P1 C4 C106 -152.0(4) . . . . ?
N5 P1 C4 C15 30.1(5) . . . . ?
N5 P1 C13 C12 -52.9(5) . . . . ?
N5 P1 C13 C53 127.6(4) . . . . ?
N5 Al1 O1 P2 146.3(4) . . . . ?
N5 Al1 N4 C24 -161.7(3) . . . . ?
N5 Al1 N4 C41 25.9(3) . . . . ?
N5 Al1 N1 C27 150.5(3) . . . . ?
N5 Al1 N1 C29 -37.7(4) . . . . ?
C6 P2 O1 Al1 107.8(4) . . . . ?
C6 P2 C18 C19 104.0(4) . . . . ?
C6 P2 C18 C23 -77.6(4) . . . . ?
C6 C7 C8 C9 1.4(7) . . . . ?
C7 C6 C17 C16 -0.7(6) . . . . ?
C7 C8 C9 C16 -0.4(7) . . . . ?
C8 C9 C16 C17 -1.1(7) . . . . ?
C9 C16 C17 C6 1.7(7) . . . . ?
C10 C11 C12 C13 1.5(9) . . . . ?
C11 C10 C54 C53 0.1(9) . . . . ?
C11 C12 C13 P1 179.4(4) . . . . ?
C11 C12 C13 C53 -1.1(8) . . . . ?
C12 C13 C53 C54 0.1(8) . . . . ?
C13 P1 C4 C106 94.9(4) . . . . ?
C13 P1 C4 C15 -83.1(4) . . . . ?
C13 P1 N5 Al1 -129.9(3) . . . . ?
C13 C53 C54 C10 0.4(8) . . . . ?
C14 C1 C2 C106 0.1(9) . . . . ?
C17 C6 C7 C8 -0.9(7) . . . . ?
C18 P2 O1 Al1 -148.8(4) . . . . ?
C18 P2 C6 C7 178.2(4) . . . . ?
C18 P2 C6 C17 1.8(4) . . . . ?
C18 C19 C20 C21 -1.2(7) . . . . ?
C19 C18 C23 C22 -0.4(7) . . . . ?
C19 C20 C21 C22 0.3(8) . . . . ?
C20 C21 C22 C23 0.6(8) . . . . ?
C21 C22 C23 C18 -0.5(7) . . . . ?
C23 C18 C19 C20 1.2(7) . . . . ?
C24 N4 C41 C42 89.3(5) . . . . ?
C24 N4 C41 C46 -93.7(5) . . . . ?
C24 C26 C27 N1 -16.3(7) . . . . ?
C24 C26 C27 C28 163.5(4) . . . . ?
C25 C24 C26 C27 -165.0(4) . . . . ?
C27 N1 C29 C30 85.0(5) . . . . ?
C27 N1 C29 C37 -94.9(5) . . . . ?
C29 N1 C27 C26 171.3(4) . . . . ?
C29 N1 C27 C28 -8.5(6) . . . . ?
C29 C30 C31 C32 -123.8(5) . . . . ?
C29 C30 C31 C33 112.8(5) . . . . ?
C29 C30 C34 C35 -1.6(7) . . . . ?
C29 C37 C38 C39 83.9(5) . . . . ?
C29 C37 C38 C40 -151.9(4) . . . . ?
C30 C29 C37 C36 -4.3(7) . . . . ?
C30 C29 C37 C38 177.1(4) . . . . ?
C30 C34 C35 C36 -1.4(8) . . . . ?
C31 C30 C34 C35 176.0(5) . . . . ?
C34 C30 C31 C32 58.7(6) . . . . ?
C34 C30 C31 C33 -64.7(6) . . . . ?
C34 C35 C36 C37 1.7(8) . . . . ?
C35 C36 C37 C29 1.2(7) . . . . ?
C35 C36 C37 C38 179.8(4) . . . . ?
C36 C37 C38 C39 -94.6(5) . . . . ?
C36 C37 C38 C40 29.6(6) . . . . ?
C37 C29 C30 C31 -172.9(4) . . . . ?
C37 C29 C30 C34 4.6(7) . . . . ?
C41 N4 C24 C25 11.4(6) . . . . ?
C41 N4 C24 C26 -167.6(4) . . . . ?
C41 C42 C43 C44 -0.7(7) . . . . ?
C41 C42 C50 C51 -101.7(5) . . . . ?
C41 C42 C50 C52 135.0(4) . . . . ?
C41 C46 C47 C48 121.7(4) . . . . ?
C41 C46 C47 C49 -114.9(5) . . . . ?
C42 C41 C46 C45 -0.7(6) . . . . ?
C42 C41 C46 C47 178.6(4) . . . . ?
C42 C43 C44 C45 -0.8(7) . . . . ?
C43 C42 C50 C51 76.0(5) . . . . ?
C43 C42 C50 C52 -47.2(6) . . . . ?
C43 C44 C45 C46 1.6(7) . . . . ?
C44 C45 C46 C41 -0.9(7) . . . . ?
C44 C45 C46 C47 179.8(4) . . . . ?
C45 C46 C47 C48 -59.0(5) . . . . ?
C45 C46 C47 C49 64.4(5) . . . . ?
C46 C41 C42 C43 1.4(6) . . . . ?
C46 C41 C42 C50 179.2(4) . . . . ?
C50 C42 C43 C44 -178.5(4) . . . . ?
C54 C10 C11 C12 -1.0(9) . . . . ?
C55 C56 C57 C58 1.3(7) . . . . ?
C55 C85 C86 C58 -1.4(7) . . . . ?
C56 C55 C85 C86 1.2(8) . . . . ?
C56 C57 C58 P3 -177.6(3) . . . . ?
C56 C57 C58 C86 -1.5(7) . . . . ?
C57 C58 C86 C85 1.6(7) . . . . ?
C58 P3 O4 Al4 127.3(4) . . . . ?
C58 P3 C79 C80 -176.4(3) . . . . ?
C58 P3 C79 C84 0.4(4) . . . . ?
C59 N8 C63 C64 -11.8(6) . . . . ?
C59 N8 C63 C65 168.3(4) . . . . ?
C59 C5 C60 C61 101.1(5) . . . . ?
C59 C5 C60 C62 -134.9(4) . . . . ?
C59 C5 C102 C101 0.4(7) . . . . ?
C59 C99 C100 C101 -0.4(7) . . . . ?
C59 C99 C103 C104 -123.6(4) . . . . ?
C59 C99 C103 C105 113.5(5) . . . . ?
C60 C5 C59 N8 4.3(6) . . . . ?
C60 C5 C59 C99 -179.1(4) . . . . ?
C60 C5 C102 C101 179.1(4) . . . . ?
C63 N8 C59 C5 -92.0(5) . . . . ?
C63 N8 C59 C99 91.4(5) . . . . ?
C63 C65 C66 N6 13.8(7) . . . . ?
C63 C65 C66 C98 -163.3(4) . . . . ?
C64 C63 C65 C66 167.2(4) . . . . ?
C66 N6 C67 C68 -84.2(5) . . . . ?
C66 N6 C67 C75 95.6(4) . . . . ?
C67 N6 C66 C65 -170.5(4) . . . . ?
C67 N6 C66 C98 6.5(6) . . . . ?
C67 C68 C69 C70 122.9(5) . . . . ?
C67 C68 C69 C71 -114.1(5) . . . . ?
C67 C68 C72 C73 0.9(7) . . . . ?
C67 C75 C76 C77 -81.2(5) . . . . ?
C67 C75 C76 C78 153.8(4) . . . . ?
C68 C67 C75 C74 4.0(6) . . . . ?
C68 C67 C75 C76 -175.8(4) . . . . ?
C68 C72 C73 C74 2.0(7) . . . . ?
C69 C68 C72 C73 -177.6(4) . . . . ?
C72 C68 C69 C70 -58.7(6) . . . . ?
C72 C68 C69 C71 64.3(5) . . . . ?
C72 C73 C74 C75 -1.9(7) . . . . ?
C73 C74 C75 C67 -1.0(7) . . . . ?
C73 C74 C75 C76 178.8(4) . . . . ?
C74 C75 C76 C77 99.0(5) . . . . ?
C74 C75 C76 C78 -26.0(6) . . . . ?
C75 C67 C68 C69 174.5(4) . . . . ?
C75 C67 C68 C72 -4.0(6) . . . . ?
C79 P3 O4 Al4 -130.0(4) . . . . ?
C79 P3 C58 C57 -105.1(4) . . . . ?
C79 P3 C58 C86 78.8(4) . . . . ?
C79 C80 C81 C82 -2.4(8) . . . . ?
C80 C79 C84 C83 1.0(6) . . . . ?
C80 C81 C82 C83 1.4(8) . . . . ?
C81 C82 C83 C84 0.7(7) . . . . ?
C82 C83 C84 C79 -2.0(7) . . . . ?
C84 C79 C80 C81 1.1(7) . . . . ?
C85 C55 C56 C57 -1.1(8) . . . . ?
C87 C3 C91 C90 1.3(7) . . . . ?
C87 C88 C89 C90 0.7(8) . . . . ?
C88 C89 C90 C91 0.1(9) . . . . ?
C89 C90 C91 C3 -1.1(8) . . . . ?
C91 C3 C87 C88 -0.6(7) . . . . ?
C92 P5 C3 C87 -81.4(4) . . . . ?
C92 P5 C3 C91 97.0(4) . . . . ?
C92 P5 O6 Al4 120.22(18) . . . . ?
C92 P5 N3 Al4 -120.86(19) . . . . ?
C92 C93 C94 C95 0.9(9) . . . . ?
C93 C92 C97 C96 -0.6(9) . . . . ?
C93 C94 C95 C96 -1.2(10) . . . . ?
C94 C95 C96 C97 0.6(12) . . . . ?
C95 C96 C97 C92 0.3(11) . . . . ?
C97 C92 C93 C94 0.0(8) . . . . ?
C99 C100 C101 C102 0.4(7) . . . . ?
C100 C99 C103 C104 56.7(5) . . . . ?
C100 C99 C103 C105 -66.2(5) . . . . ?
C100 C101 C102 C5 -0.4(7) . . . . ?
C102 C5 C59 N8 -177.0(4) . . . . ?
C102 C5 C59 C99 -0.4(6) . . . . ?
C102 C5 C60 C61 -77.6(5) . . . . ?
C102 C5 C60 C62 46.3(6) . . . . ?
C103 C99 C100 C101 179.3(4) . . . . ?
O6 Al4 O4 P3 -83.2(4) . . . . ?
O6 P5 C3 C87 154.2(4) . . . . ?
O6 P5 C3 C91 -27.4(5) . . . . ?
O6 P5 C92 C93 45.8(4) . . . . ?
O6 P5 C92 C97 -137.0(4) . . . . ?
O6 P5 N3 Al4 -0.4(2) . . . . ?
N3 Al4 O4 P3 -155.6(3) . . . . ?
N3 P5 C3 C87 43.2(4) . . . . ?
N3 P5 C3 C91 -138.4(4) . . . . ?
N3 P5 C92 C93 157.1(4) . . . . ?
N3 P5 C92 C97 -25.8(5) . . . . ?
N3 P5 O6 Al4 0.33(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive
