#------------------------------------------------------------------------------
#$Date: 2025-04-05 06:18:44 +0300 (Sat, 05 Apr 2025) $
#$Revision: 298929 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/78/7717864.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7717864
loop_
_publ_author_name
'Ding, Yi'
'Ma, Yinghua'
'Tang, Yongheng'
'Fu, Yang'
'Wan, Jiayi'
'Xu, Zhiyuan'
'He, Yifei'
'Shi, Zhenhai'
'Nazish, Mohd'
'Wu, Peng'
'Roesky, Herbert W.'
_publ_section_title
;
 The divergent reactivity of β-diketiminato aluminium hydrides with
 organophosphoryl compounds.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3827
_journal_page_last               3832
_journal_paper_doi               10.1039/d4dt03397c
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C41 H52 Al N2 O P'
_chemical_formula_sum            'C41 H52 Al N2 O P'
_chemical_formula_weight         646.79
_chemical_properties_physical    Air-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc2m2dqv
_audit_creation_date             2025-01-07
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2025-01-08 deposited with the CCDC.	2025-01-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.820(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.8077(12)
_cell_length_b                   19.836(2)
_cell_length_c                   17.0505(18)
_cell_measurement_reflns_used    4597
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      23.61
_cell_measurement_theta_min      2.41
_cell_volume                     3801.9(7)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_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)'
_diffrn_ambient_temperature      150.0
_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_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_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_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_crystal_density_diffrn    1.130
_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
_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_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0962
_refine_ls_R_factor_gt           0.0517
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4884
_reflns_number_total             7801
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03397c2.cif
_cod_data_source_block           myh-20
_cod_depositor_comments
'Adding full bibliography for 7717864--7717868.cif.'
_cod_original_cell_volume        3802.0(7)
_cod_database_code               7717864
_shelx_shelxl_version_number     2018/3
_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.
;
_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)
;
_olex2_submission_special_instructions 'No special instructions were received'
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'
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 . . . . .
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'
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_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_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) . . . . ?
