#------------------------------------------------------------------------------
#$Date: 2024-07-05 19:38:30 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/57/7715743.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_7715743
loop_
_publ_author_name
'George, Tanner'
'Masuda, Jason D.'
_publ_section_title
;
 Contrasting a series of bidentate amido phosphine oxide, sulfide, or
 selenide ligands and complexes of dimethyl aluminum and indium.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8823
_journal_page_last               8834
_journal_paper_doi               10.1039/d4dt00662c
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C29 H37 Al N P S'
_chemical_formula_sum            'C29 H37 Al N P S'
_chemical_formula_weight         489.60
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-01-04
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-03-04 deposited with the CCDC.	2024-04-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.5808(12)
_cell_length_b                   16.7471(13)
_cell_length_c                   21.2634(18)
_cell_measurement_reflns_used    9401
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.33
_cell_measurement_theta_min      2.32
_cell_volume                     5548.3(8)
_computing_cell_refinement       'SAINT V8.40A (Bruker AXS Inc., 2018)'
_computing_data_reduction        'SAINT V8.40A (Bruker AXS Inc., 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100
_diffrn_detector                 '100 \\times 140 mm^2^ CMOS sensor'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'κ--geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1170
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            241435
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.477
_diffrn_reflns_theta_min         2.026
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.223
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1363 before and 0.0811 after correction.
The Ratio of minimum to maximum transmission is 0.9274.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_description       block
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         6970
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0383
_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)+(0.0252P)²+5.2388P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.0982
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5399
_reflns_number_total             6970
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00662c2.cif
_cod_data_source_block           2019_08_21_jdm_tg_salme2_0m_a
_cod_depositor_comments
'Adding full bibliography for 7715739--7715750.cif.'
_cod_database_code               7715743
_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.
;
_shelx_estimated_absorpt_t_max   0.980
_shelx_estimated_absorpt_t_min   0.969
_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:
 C10(H10), C13(H13)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21),
 C23(H23), C24(H24), C25(H25), C26(H26), C27(H27)
2.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,
 H14C), C15(H15A,H15B,H15C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
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
S1 S 0.60328(3) 0.69982(3) 0.43190(2) 0.01909(9) Uani 1 1 d . . . . .
P1 P 0.47539(3) 0.71488(3) 0.42017(2) 0.01655(9) Uani 1 1 d . . . . .
Al1 Al 0.63500(3) 0.77354(3) 0.34011(2) 0.01696(11) Uani 1 1 d . . . . .
N1 N 0.57172(8) 0.71109(8) 0.28185(6) 0.0156(3) Uani 1 1 d . . . . .
C1 C 0.44106(11) 0.70060(10) 0.34321(8) 0.0183(3) Uani 1 1 d . . . . .
H1 H 0.3816(14) 0.6853(12) 0.3419(9) 0.022(5) Uiso 1 1 d . . . . .
C2 C 0.48853(10) 0.69018(9) 0.28887(8) 0.0165(3) Uani 1 1 d . . . . .
C3 C 0.44259(11) 0.65229(11) 0.23404(8) 0.0215(3) Uani 1 1 d . . . . .
H3A H 0.445280 0.688069 0.197624 0.032 Uiso 1 1 calc R U . . .
H3B H 0.382460 0.642778 0.245301 0.032 Uiso 1 1 calc R U . . .
H3C H 0.470170 0.601409 0.223571 0.032 Uiso 1 1 calc R U . . .
C4 C 0.61544(10) 0.68530(10) 0.22518(7) 0.0161(3) Uani 1 1 d . . . . .
C5 C 0.65180(11) 0.60857(10) 0.22280(8) 0.0188(3) Uani 1 1 d . . . . .
C6 C 0.69630(12) 0.58662(11) 0.16856(8) 0.0232(4) Uani 1 1 d . . . . .
H6 H 0.721313 0.534972 0.166215 0.028 Uiso 1 1 calc R U . . .
C7 C 0.70492(12) 0.63810(11) 0.11813(8) 0.0239(4) Uani 1 1 d . . . . .
H7 H 0.735266 0.621789 0.081567 0.029 Uiso 1 1 calc R U . . .
C8 C 0.66895(11) 0.71368(11) 0.12132(8) 0.0213(3) Uani 1 1 d . . . . .
H8 H 0.675136 0.749107 0.086724 0.026 Uiso 1 1 calc R U . . .
C9 C 0.62363(10) 0.73872(10) 0.17470(8) 0.0179(3) Uani 1 1 d . . . . .
C10 C 0.64470(12) 0.54922(10) 0.27669(9) 0.0232(4) Uani 1 1 d . . . . .
H10 H 0.606884 0.573071 0.309723 0.028 Uiso 1 1 calc R U . . .
C11 C 0.60438(14) 0.47012(11) 0.25535(11) 0.0344(5) Uani 1 1 d . . . . .
H11A H 0.547397 0.480386 0.237589 0.052 Uiso 1 1 calc R U . . .
H11B H 0.599044 0.434158 0.291502 0.052 Uiso 1 1 calc R U . . .
H11C H 0.640940 0.445305 0.223349 0.052 Uiso 1 1 calc R U . . .
C12 C 0.73259(13) 0.53378(12) 0.30585(9) 0.0280(4) Uani 1 1 d . . . . .
H12A H 0.772297 0.515141 0.273260 0.042 Uiso 1 1 calc R U . . .
H12B H 0.727389 0.492971 0.338656 0.042 Uiso 1 1 calc R U . . .
H12C H 0.754557 0.583322 0.324365 0.042 Uiso 1 1 calc R U . . .
C13 C 0.58492(11) 0.82206(10) 0.17612(8) 0.0205(3) Uani 1 1 d . . . . .
H13 H 0.552895 0.828022 0.216609 0.025 Uiso 1 1 calc R U . . .
C14 C 0.52120(12) 0.83428(11) 0.12233(9) 0.0247(4) Uani 1 1 d . . . . .
H14A H 0.550628 0.826772 0.082030 0.037 Uiso 1 1 calc R U . . .
H14B H 0.497675 0.888490 0.124410 0.037 Uiso 1 1 calc R U . . .
H14C H 0.474445 0.795431 0.126062 0.037 Uiso 1 1 calc R U . . .
C15 C 0.65522(13) 0.88572(11) 0.17454(9) 0.0287(4) Uani 1 1 d . . . . .
H15A H 0.695134 0.876942 0.209476 0.043 Uiso 1 1 calc R U . . .
H15B H 0.629171 0.938744 0.178510 0.043 Uiso 1 1 calc R U . . .
H15C H 0.686402 0.882277 0.134604 0.043 Uiso 1 1 calc R U . . .
C16 C 0.41822(11) 0.64032(10) 0.46521(8) 0.0182(3) Uani 1 1 d . . . . .
C17 C 0.43058(12) 0.56026(11) 0.44903(9) 0.0242(4) Uani 1 1 d . . . . .
H17 H 0.468909 0.546724 0.415961 0.029 Uiso 1 1 calc R U . . .
C18 C 0.38728(13) 0.50069(11) 0.48094(9) 0.0266(4) Uani 1 1 d . . . . .
H18 H 0.396338 0.446328 0.470032 0.032 Uiso 1 1 calc R U . . .
C19 C 0.33059(12) 0.52018(11) 0.52888(8) 0.0241(4) Uani 1 1 d . . . . .
H19 H 0.301274 0.479169 0.551051 0.029 Uiso 1 1 calc R U . . .
C20 C 0.31679(12) 0.59951(11) 0.54438(8) 0.0238(4) Uani 1 1 d . . . . .
H20 H 0.276982 0.612866 0.576549 0.029 Uiso 1 1 calc R U . . .
C21 C 0.36104(11) 0.65966(10) 0.51300(8) 0.0206(3) Uani 1 1 d . . . . .
H21 H 0.352167 0.713936 0.524242 0.025 Uiso 1 1 calc R U . . .
C22 C 0.44215(11) 0.80916(10) 0.45371(8) 0.0184(3) Uani 1 1 d . . . . .
C23 C 0.48289(12) 0.83916(11) 0.50699(9) 0.0237(4) Uani 1 1 d . . . . .
H23 H 0.530498 0.811622 0.524560 0.028 Uiso 1 1 calc R U . . .
C24 C 0.45388(13) 0.90924(12) 0.53434(10) 0.0298(4) Uani 1 1 d . . . . .
H24 H 0.481214 0.929446 0.570966 0.036 Uiso 1 1 calc R U . . .
C25 C 0.38501(13) 0.94989(12) 0.50831(10) 0.0326(5) Uani 1 1 d . . . . .
H25 H 0.365418 0.998039 0.527066 0.039 Uiso 1 1 calc R U . . .
C26 C 0.34464(13) 0.92059(12) 0.45503(10) 0.0308(4) Uani 1 1 d . . . . .
H26 H 0.297648 0.948797 0.437231 0.037 Uiso 1 1 calc R U . . .
C27 C 0.37283(11) 0.85002(11) 0.42763(9) 0.0239(4) Uani 1 1 d . . . . .
H27 H 0.344961 0.829678 0.391261 0.029 Uiso 1 1 calc R U . . .
C28 C 0.75926(11) 0.76412(11) 0.32533(9) 0.0254(4) Uani 1 1 d . . . . .
H28A H 0.785398 0.733078 0.359379 0.038 Uiso 1 1 calc R U . . .
H28B H 0.784980 0.817500 0.324118 0.038 Uiso 1 1 calc R U . . .
H28C H 0.769293 0.737088 0.285115 0.038 Uiso 1 1 calc R U . . .
C29 C 0.58647(12) 0.88140(10) 0.34811(9) 0.0235(4) Uani 1 1 d . . . . .
H29A H 0.523983 0.878871 0.343218 0.035 Uiso 1 1 calc R U . . .
H29B H 0.610717 0.915972 0.315444 0.035 Uiso 1 1 calc R U . . .
H29C H 0.600503 0.903124 0.389646 0.035 Uiso 1 1 calc R U . . .
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
P1 S1 Al1 92.24(2) . . ?
C1 P1 S1 113.70(6) . . ?
C1 P1 C16 104.60(8) . . ?
C1 P1 C22 113.78(8) . . ?
C16 P1 S1 109.49(6) . . ?
C22 P1 S1 110.01(6) . . ?
C22 P1 C16 104.65(8) . . ?
N1 Al1 S1 98.20(5) . . ?
N1 Al1 C28 111.27(7) . . ?
N1 Al1 C29 111.29(7) . . ?
C28 Al1 S1 107.22(6) . . ?
C29 Al1 S1 109.17(6) . . ?
C29 Al1 C28 117.78(8) . . ?
C2 N1 Al1 124.70(11) . . ?
C2 N1 C4 117.74(13) . . ?
C4 N1 Al1 117.55(10) . . ?
P1 C1 H1 111.1(12) . . ?
C2 C1 P1 129.74(13) . . ?
C2 C1 H1 117.2(12) . . ?
N1 C2 C1 124.95(15) . . ?
N1 C2 C3 118.62(14) . . ?
C1 C2 C3 116.43(15) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 N1 119.45(14) . . ?
C5 C4 C9 121.25(15) . . ?
C9 C4 N1 119.25(14) . . ?
C4 C5 C10 122.75(15) . . ?
C6 C5 C4 118.11(16) . . ?
C6 C5 C10 119.14(15) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 C5 121.69(16) . . ?
C7 C6 H6 119.2 . . ?
C6 C7 H7 120.3 . . ?
C8 C7 C6 119.49(16) . . ?
C8 C7 H7 120.3 . . ?
C7 C8 H8 119.4 . . ?
C7 C8 C9 121.12(16) . . ?
C9 C8 H8 119.4 . . ?
C4 C9 C13 122.26(15) . . ?
C8 C9 C4 118.34(15) . . ?
C8 C9 C13 119.40(15) . . ?
C5 C10 H10 108.1 . . ?
C5 C10 C11 111.78(16) . . ?
C5 C10 C12 110.59(15) . . ?
C11 C10 H10 108.1 . . ?
C12 C10 H10 108.1 . . ?
C12 C10 C11 109.96(15) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13 107.9 . . ?
C9 C13 C14 111.45(14) . . ?
C9 C13 C15 110.82(15) . . ?
C14 C13 H13 107.9 . . ?
C14 C13 C15 110.82(15) . . ?
C15 C13 H13 107.9 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 P1 117.66(13) . . ?
C21 C16 P1 122.83(13) . . ?
C21 C16 C17 119.47(16) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.29(17) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.09(17) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 119.94(17) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 119.9 . . ?
C19 C20 C21 120.22(17) . . ?
C21 C20 H20 119.9 . . ?
C16 C21 C20 119.98(16) . . ?
C16 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C23 C22 P1 120.35(13) . . ?
C27 C22 P1 119.58(13) . . ?
C27 C22 C23 120.00(16) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.89(18) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.06(18) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.27(18) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.05(18) . . ?
C27 C26 H26 120.0 . . ?
C22 C27 H27 120.1 . . ?
C26 C27 C22 119.72(17) . . ?
C26 C27 H27 120.1 . . ?
Al1 C28 H28A 109.5 . . ?
Al1 C28 H28B 109.5 . . ?
Al1 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Al1 C29 H29A 109.5 . . ?
Al1 C29 H29B 109.5 . . ?
Al1 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
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
S1 P1 2.0239(6) . ?
S1 Al1 2.3618(7) . ?
P1 C1 1.7381(17) . ?
P1 C16 1.8083(17) . ?
P1 C22 1.8084(17) . ?
Al1 N1 1.8976(14) . ?
Al1 C28 1.9678(18) . ?
Al1 C29 1.9655(18) . ?
N1 C2 1.351(2) . ?
N1 C4 1.450(2) . ?
C1 H1 0.96(2) . ?
C1 C2 1.383(2) . ?
C2 C3 1.508(2) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.405(2) . ?
C4 C9 1.403(2) . ?
C5 C6 1.395(2) . ?
C5 C10 1.521(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.382(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.386(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.401(2) . ?
C9 C13 1.521(2) . ?
C10 H10 1.0000 . ?
C10 C11 1.535(3) . ?
C10 C12 1.525(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 1.0000 . ?
C13 C14 1.528(2) . ?
C13 C15 1.529(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.397(2) . ?
C16 C21 1.390(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.382(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.388(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.386(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.391(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.392(2) . ?
C22 C27 1.394(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.386(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.386(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.385(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.389(3) . ?
C27 H27 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
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
S1 P1 C1 C2 -8.57(19) . . . . ?
S1 P1 C16 C17 -62.95(15) . . . . ?
S1 P1 C16 C21 119.42(14) . . . . ?
S1 P1 C22 C23 -33.38(15) . . . . ?
S1 P1 C22 C27 149.54(13) . . . . ?
S1 Al1 N1 C2 51.30(13) . . . . ?
S1 Al1 N1 C4 -129.94(11) . . . . ?
P1 C1 C2 N1 -19.8(3) . . . . ?
P1 C1 C2 C3 160.05(14) . . . . ?
P1 C16 C17 C18 -178.69(15) . . . . ?
P1 C16 C21 C20 177.71(14) . . . . ?
P1 C22 C23 C24 -176.47(14) . . . . ?
P1 C22 C27 C26 177.05(15) . . . . ?
Al1 N1 C2 C1 -10.3(2) . . . . ?
Al1 N1 C2 C3 169.92(12) . . . . ?
Al1 N1 C4 C5 96.74(16) . . . . ?
Al1 N1 C4 C9 -80.68(17) . . . . ?
N1 C4 C5 C6 -177.57(15) . . . . ?
N1 C4 C5 C10 2.3(2) . . . . ?
N1 C4 C9 C8 177.59(14) . . . . ?
N1 C4 C9 C13 -2.6(2) . . . . ?
C1 P1 C16 C17 59.24(16) . . . . ?
C1 P1 C16 C21 -118.38(15) . . . . ?
C1 P1 C22 C23 -162.28(14) . . . . ?
C1 P1 C22 C27 20.64(17) . . . . ?
C2 N1 C4 C5 -84.41(19) . . . . ?
C2 N1 C4 C9 98.17(18) . . . . ?
C4 N1 C2 C1 170.99(16) . . . . ?
C4 N1 C2 C3 -8.8(2) . . . . ?
C4 C5 C6 C7 -0.1(3) . . . . ?
C4 C5 C10 C11 123.77(18) . . . . ?
C4 C5 C10 C12 -113.35(18) . . . . ?
C4 C9 C13 C14 -120.86(17) . . . . ?
C4 C9 C13 C15 115.23(18) . . . . ?
C5 C4 C9 C8 0.2(2) . . . . ?
C5 C4 C9 C13 -179.98(15) . . . . ?
C5 C6 C7 C8 0.3(3) . . . . ?
C6 C5 C10 C11 -56.4(2) . . . . ?
C6 C5 C10 C12 66.5(2) . . . . ?
C6 C7 C8 C9 -0.3(3) . . . . ?
C7 C8 C9 C4 0.0(3) . . . . ?
C7 C8 C9 C13 -179.77(16) . . . . ?
C8 C9 C13 C14 58.9(2) . . . . ?
C8 C9 C13 C15 -65.0(2) . . . . ?
C9 C4 C5 C6 -0.2(2) . . . . ?
C9 C4 C5 C10 179.65(16) . . . . ?
C10 C5 C6 C7 -179.92(17) . . . . ?
C16 P1 C1 C2 -127.96(17) . . . . ?
C16 P1 C22 C23 84.15(15) . . . . ?
C16 P1 C22 C27 -92.93(15) . . . . ?
C16 C17 C18 C19 0.6(3) . . . . ?
C17 C16 C21 C20 0.1(3) . . . . ?
C17 C18 C19 C20 0.6(3) . . . . ?
C18 C19 C20 C21 -1.5(3) . . . . ?
C19 C20 C21 C16 1.1(3) . . . . ?
C21 C16 C17 C18 -1.0(3) . . . . ?
C22 P1 C1 C2 118.43(17) . . . . ?
C22 P1 C16 C17 179.17(14) . . . . ?
C22 P1 C16 C21 1.54(17) . . . . ?
C22 C23 C24 C25 -0.7(3) . . . . ?
C23 C22 C27 C26 0.0(3) . . . . ?
C23 C24 C25 C26 0.3(3) . . . . ?
C24 C25 C26 C27 0.3(3) . . . . ?
C25 C26 C27 C22 -0.4(3) . . . . ?
C27 C22 C23 C24 0.6(3) . . . . ?
C28 Al1 N1 C2 163.44(13) . . . . ?
C28 Al1 N1 C4 -17.80(14) . . . . ?
C29 Al1 N1 C2 -63.05(15) . . . . ?
C29 Al1 N1 C4 115.71(12) . . . . ?
