#------------------------------------------------------------------------------
#$Date: 2023-03-16 02:02:40 +0200 (Thu, 16 Mar 2023) $
#$Revision: 281900 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/26/7712640.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_7712640
loop_
_publ_author_name
'Karmakar, Himadri'
'Kumar, Ravi'
'Sharma, Jyoti'
'Bag, Jayanta'
'Pal, Kuntal'
'Panda, Tarun K.'
'Chandrasekhar, Vadapalli'
_publ_section_title
;
 N^N vs. N^E (E = S or Se) coordination behavior of
 imino-phosphanamidinate chalcogenide ligands towards aluminum alkyls:
 efficient hydroboration catalysis of nitriles, alkynes, and alkenes.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d3dt00038a
_journal_year                    2023
_chemical_formula_moiety         'C31 H48 Al N4 P Se'
_chemical_formula_sum            'C31 H48 Al N4 P Se'
_chemical_formula_weight         613.64
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-01-28
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-02-17 deposited with the CCDC.	2023-02-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.702(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.5351(4)
_cell_length_b                   11.7260(3)
_cell_length_c                   17.1772(5)
_cell_measurement_reflns_used    36693
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.116
_cell_measurement_theta_min      2.525
_cell_volume                     3248.99(15)
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.881
_diffrn_measurement_device_type  'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.881
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            36691
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.881
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.116
_diffrn_reflns_theta_min         2.987
_exptl_absorpt_coefficient_mu    1.257
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46369
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_description       block
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.886
_refine_diff_density_min         -0.660
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         7689
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0351
_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)+(0.0481P)²+0.6916P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.0916
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6460
_reflns_number_total             7689
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00038a2.cif
_cod_data_source_block           aj1845
_cod_database_code               7712640
_shelx_shelxl_version_number     2016/6
_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
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C24(H24), C27(H27)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C20(H20),
 C21(H21), C22(H22)
2.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C11(H11A,H11B,H11C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C),
 C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,
 H31C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.17300(3) 0.34024(4) 0.13448(3) 0.01510(12) Uani 1 1 d . . . . .
Se Se 0.29874(2) 0.43573(2) 0.11014(2) 0.01646(7) Uani 1 1 d . . . . .
P P 0.26381(3) 0.53094(4) 0.20997(3) 0.01226(10) Uani 1 1 d . . . . .
N1 N 0.19226(9) 0.44134(12) 0.22292(9) 0.0129(3) Uani 1 1 d . . . . .
N2 N 0.32929(9) 0.55773(12) 0.28957(9) 0.0156(3) Uani 1 1 d . . . . .
N3 N 0.46771(9) 0.63537(13) 0.32024(9) 0.0183(3) Uani 1 1 d . . . . .
N4 N 0.37921(9) 0.70434(13) 0.38687(9) 0.0194(3) Uani 1 1 d . . . . .
C1 C 0.38635(10) 0.62849(15) 0.32773(11) 0.0158(4) Uani 1 1 d . . . . .
C2 C 0.50874(12) 0.71703(17) 0.37335(12) 0.0255(4) Uani 1 1 d . . . . .
H2 H 0.563790 0.739062 0.379383 0.031 Uiso 1 1 calc R U . . .
C3 C 0.45545(12) 0.75777(18) 0.41377(12) 0.0257(4) Uani 1 1 d . . . . .
H3 H 0.467043 0.812934 0.453530 0.031 Uiso 1 1 calc R U . . .
C4 C 0.50763(11) 0.56748(17) 0.26512(13) 0.0232(4) Uani 1 1 d . . . . .
C5 C 0.47542(12) 0.61034(19) 0.18044(13) 0.0267(4) Uani 1 1 d . . . . .
H5A H 0.415903 0.610082 0.168304 0.040 Uiso 1 1 calc R U . . .
H5B H 0.495024 0.561428 0.143745 0.040 Uiso 1 1 calc R U . . .
H5C H 0.494971 0.686572 0.175768 0.040 Uiso 1 1 calc R U . . .
C6 C 0.60169(12) 0.5885(2) 0.28741(16) 0.0372(6) Uani 1 1 d . . . . .
H6A H 0.612639 0.667946 0.281132 0.056 Uiso 1 1 calc R U . . .
H6B H 0.628182 0.544224 0.253123 0.056 Uiso 1 1 calc R U . . .
H6C H 0.622980 0.566318 0.341886 0.056 Uiso 1 1 calc R U . . .
C7 C 0.30971(12) 0.73190(18) 0.42822(12) 0.0242(4) Uani 1 1 d . . . . .
C8 C 0.22934(12) 0.66983(19) 0.39222(12) 0.0259(4) Uani 1 1 d . . . . .
H8A H 0.212652 0.687983 0.336476 0.039 Uiso 1 1 calc R U . . .
H8B H 0.186866 0.693320 0.418934 0.039 Uiso 1 1 calc R U . . .
H8C H 0.237841 0.589061 0.398538 0.039 Uiso 1 1 calc R U . . .
C9 C 0.33873(14) 0.6965(2) 0.51506(13) 0.0372(5) Uani 1 1 d . . . . .
H9A H 0.349162 0.615865 0.517956 0.056 Uiso 1 1 calc R U . . .
H9B H 0.296589 0.714543 0.543623 0.056 Uiso 1 1 calc R U . . .
H9C H 0.388751 0.736625 0.538415 0.056 Uiso 1 1 calc R U . . .
C10 C 0.29388(15) 0.86083(19) 0.42096(16) 0.0371(6) Uani 1 1 d . . . . .
H10A H 0.343123 0.900910 0.446694 0.056 Uiso 1 1 calc R U . . .
H10B H 0.249294 0.880413 0.446041 0.056 Uiso 1 1 calc R U . . .
H10C H 0.279326 0.881825 0.365604 0.056 Uiso 1 1 calc R U . . .
C11 C 0.49238(13) 0.44072(17) 0.27641(14) 0.0280(5) Uani 1 1 d . . . . .
H11A H 0.511631 0.420771 0.331599 0.042 Uiso 1 1 calc R U . . .
H11B H 0.521799 0.396637 0.244509 0.042 Uiso 1 1 calc R U . . .
H11C H 0.434116 0.425049 0.260212 0.042 Uiso 1 1 calc R U . . .
C12 C 0.22177(10) 0.66667(15) 0.16638(11) 0.0148(4) Uani 1 1 d . . . . .
C13 C 0.15819(11) 0.66642(16) 0.09717(11) 0.0181(4) Uani 1 1 d . . . . .
H13 H 0.139224 0.597701 0.072883 0.022 Uiso 1 1 calc R U . . .
C14 C 0.12364(11) 0.76820(16) 0.06494(12) 0.0215(4) Uani 1 1 d . . . . .
H14 H 0.081206 0.767440 0.019304 0.026 Uiso 1 1 calc R U . . .
C15 C 0.15183(11) 0.87123(16) 0.10020(12) 0.0218(4) Uani 1 1 d . . . . .
H15 H 0.128014 0.939303 0.078596 0.026 Uiso 1 1 calc R U . . .
C16 C 0.21541(12) 0.87250(16) 0.16752(12) 0.0221(4) Uani 1 1 d . . . . .
H16 H 0.234819 0.941577 0.190929 0.027 Uiso 1 1 calc R U . . .
C17 C 0.25035(11) 0.77091(16) 0.20027(11) 0.0183(4) Uani 1 1 d . . . . .
H17 H 0.293375 0.772489 0.245404 0.022 Uiso 1 1 calc R U . . .
C18 C 0.15553(10) 0.43542(14) 0.29163(11) 0.0143(4) Uani 1 1 d . . . . .
C19 C 0.19496(11) 0.37198(16) 0.35911(11) 0.0176(4) Uani 1 1 d . . . . .
C20 C 0.15769(12) 0.36697(17) 0.42438(12) 0.0234(4) Uani 1 1 d . . . . .
H20 H 0.183533 0.326113 0.469442 0.028 Uiso 1 1 calc R U . . .
C21 C 0.08353(13) 0.42102(17) 0.42385(13) 0.0252(4) Uani 1 1 d . . . . .
H21 H 0.060229 0.417518 0.468381 0.030 Uiso 1 1 calc R U . . .
C22 C 0.04413(11) 0.48032(17) 0.35684(12) 0.0230(4) Uani 1 1 d . . . . .
H22 H -0.006090 0.516203 0.356631 0.028 Uiso 1 1 calc R U . . .
C23 C 0.07788(11) 0.48775(15) 0.28930(11) 0.0171(4) Uani 1 1 d . . . . .
C24 C 0.02912(11) 0.54883(16) 0.21592(12) 0.0207(4) Uani 1 1 d . . . . .
H24 H 0.060299 0.542023 0.173779 0.025 Uiso 1 1 calc R U . . .
C25 C 0.01829(13) 0.67643(17) 0.23113(14) 0.0299(5) Uani 1 1 d . . . . .
H25A H -0.008534 0.685526 0.274954 0.045 Uiso 1 1 calc R U . . .
H25B H -0.015018 0.710921 0.184169 0.045 Uiso 1 1 calc R U . . .
H25C H 0.071656 0.712572 0.243784 0.045 Uiso 1 1 calc R U . . .
C26 C -0.05585(12) 0.49182(18) 0.18578(13) 0.0275(5) Uani 1 1 d . . . . .
H26A H -0.048226 0.411731 0.178315 0.041 Uiso 1 1 calc R U . . .
H26B H -0.082956 0.525638 0.135934 0.041 Uiso 1 1 calc R U . . .
H26C H -0.089360 0.502558 0.224286 0.041 Uiso 1 1 calc R U . . .
C27 C 0.27619(11) 0.30766(17) 0.36431(12) 0.0220(4) Uani 1 1 d . . . . .
H27 H 0.292752 0.316703 0.313271 0.026 Uiso 1 1 calc R U . . .
C28 C 0.26508(14) 0.17996(18) 0.37815(14) 0.0318(5) Uani 1 1 d . . . . .
H28A H 0.254633 0.168485 0.430405 0.048 Uiso 1 1 calc R U . . .
H28B H 0.314576 0.139857 0.373973 0.048 Uiso 1 1 calc R U . . .
H28C H 0.219088 0.151580 0.338740 0.048 Uiso 1 1 calc R U . . .
C29 C 0.34597(13) 0.3544(2) 0.43027(13) 0.0323(5) Uani 1 1 d . . . . .
H29A H 0.354990 0.433336 0.420099 0.048 Uiso 1 1 calc R U . . .
H29B H 0.395916 0.312093 0.431225 0.048 Uiso 1 1 calc R U . . .
H29C H 0.330795 0.346952 0.480863 0.048 Uiso 1 1 calc R U . . .
C30 C 0.18878(12) 0.17782(16) 0.15991(12) 0.0215(4) Uani 1 1 d . . . . .
H30A H 0.232353 0.168656 0.206701 0.032 Uiso 1 1 calc R U . . .
H30B H 0.203447 0.138744 0.115896 0.032 Uiso 1 1 calc R U . . .
H30C H 0.138291 0.146441 0.169616 0.032 Uiso 1 1 calc R U . . .
C31 C 0.07310(12) 0.36592(18) 0.05035(13) 0.0282(5) Uani 1 1 d . . . . .
H31A H 0.025009 0.343884 0.069462 0.042 Uiso 1 1 calc R U . . .
H31B H 0.076250 0.321182 0.004331 0.042 Uiso 1 1 calc R U . . .
H31C H 0.069197 0.445243 0.036135 0.042 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'
Se Se -0.0929 2.2259 '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
Se Al1 P 48.889(14) . . ?
N1 Al1 Se 81.55(5) . . ?
N1 Al1 P 33.32(4) . . ?
N1 Al1 C30 116.02(8) . . ?
N1 Al1 C31 117.35(8) . . ?
C30 Al1 Se 113.69(6) . . ?
C30 Al1 P 129.22(6) . . ?
C30 Al1 C31 111.20(9) . . ?
C31 Al1 Se 114.10(7) . . ?
C31 Al1 P 119.34(6) . . ?
P Se Al1 74.190(18) . . ?
Se P Al1 56.921(15) . . ?
N1 P Al1 39.68(5) . . ?
N1 P Se 95.75(6) . . ?
N1 P C12 113.19(7) . . ?
N2 P Al1 138.19(6) . . ?
N2 P Se 121.53(6) . . ?
N2 P N1 112.97(8) . . ?
N2 P C12 107.90(8) . . ?
C12 P Al1 112.50(6) . . ?
C12 P Se 105.12(6) . . ?
P N1 Al1 106.99(8) . . ?
C18 N1 Al1 126.73(11) . . ?
C18 N1 P 126.13(12) . . ?
C1 N2 P 146.78(14) . . ?
C1 N3 C2 108.87(16) . . ?
C1 N3 C4 126.97(15) . . ?
C2 N3 C4 124.16(15) . . ?
C1 N4 C3 108.55(15) . . ?
C1 N4 C7 133.05(15) . . ?
C3 N4 C7 118.26(15) . . ?
N2 C1 N3 126.56(17) . . ?
N2 C1 N4 127.37(16) . . ?
N4 C1 N3 105.92(15) . . ?
N3 C2 H2 126.1 . . ?
C3 C2 N3 107.90(16) . . ?
C3 C2 H2 126.1 . . ?
N4 C3 H3 125.6 . . ?
C2 C3 N4 108.74(17) . . ?
C2 C3 H3 125.6 . . ?
N3 C4 C5 108.62(15) . . ?
N3 C4 C6 108.64(17) . . ?
N3 C4 C11 109.24(16) . . ?
C5 C4 C6 107.92(18) . . ?
C5 C4 C11 114.17(18) . . ?
C11 C4 C6 108.12(17) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N4 C7 C8 113.09(15) . . ?
N4 C7 C9 107.09(17) . . ?
N4 C7 C10 107.82(16) . . ?
C8 C7 C10 108.70(18) . . ?
C9 C7 C8 109.09(18) . . ?
C9 C7 C10 111.06(18) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C4 C11 H11A 109.5 . . ?
C4 C11 H11B 109.5 . . ?
C4 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 P 119.38(14) . . ?
C17 C12 P 121.97(14) . . ?
C17 C12 C13 118.65(17) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.17(17) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.47(17) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.80(17) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.12(18) . . ?
C17 C16 H16 119.9 . . ?
C12 C17 H17 119.6 . . ?
C16 C17 C12 120.77(17) . . ?
C16 C17 H17 119.6 . . ?
C19 C18 N1 119.72(15) . . ?
C19 C18 C23 120.26(17) . . ?
C23 C18 N1 119.91(16) . . ?
C18 C19 C27 123.39(16) . . ?
C20 C19 C18 118.47(17) . . ?
C20 C19 C27 118.13(16) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 C19 121.69(18) . . ?
C21 C20 H20 119.2 . . ?
C20 C21 H21 120.2 . . ?
C20 C21 C22 119.56(18) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 119.2 . . ?
C21 C22 C23 121.52(18) . . ?
C23 C22 H22 119.2 . . ?
C18 C23 C24 122.71(16) . . ?
C22 C23 C18 118.40(17) . . ?
C22 C23 C24 118.87(16) . . ?
C23 C24 H24 107.8 . . ?
C23 C24 C25 112.21(17) . . ?
C23 C24 C26 110.70(16) . . ?
C25 C24 H24 107.8 . . ?
C25 C24 C26 110.42(16) . . ?
C26 C24 H24 107.8 . . ?
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 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C19 C27 H27 108.1 . . ?
C19 C27 C28 110.95(16) . . ?
C19 C27 C29 112.15(17) . . ?
C28 C27 H27 108.1 . . ?
C29 C27 H27 108.1 . . ?
C29 C27 C28 109.39(16) . . ?
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 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Al1 C30 H30A 109.5 . . ?
Al1 C30 H30B 109.5 . . ?
Al1 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Al1 C31 H31A 109.5 . . ?
Al1 C31 H31B 109.5 . . ?
Al1 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 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
Al1 Se 2.4767(5) . ?
Al1 P 2.8440(7) . ?
Al1 N1 1.8989(15) . ?
Al1 C30 1.9581(19) . ?
Al1 C31 1.964(2) . ?
Se P 2.2270(5) . ?
P N1 1.6337(14) . ?
P N2 1.5780(16) . ?
P C12 1.8290(18) . ?
N1 C18 1.443(2) . ?
N2 C1 1.318(2) . ?
N3 C1 1.382(2) . ?
N3 C2 1.393(2) . ?
N3 C4 1.497(3) . ?
N4 C1 1.375(2) . ?
N4 C3 1.393(2) . ?
N4 C7 1.513(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.325(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.520(3) . ?
C4 C6 1.538(3) . ?
C4 C11 1.527(3) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.523(3) . ?
C7 C9 1.520(3) . ?
C7 C10 1.534(3) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.403(3) . ?
C12 C17 1.392(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.384(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.386(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.381(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.387(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.410(3) . ?
C18 C23 1.415(2) . ?
C19 C20 1.394(3) . ?
C19 C27 1.525(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.378(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.379(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.396(3) . ?
C23 C24 1.517(3) . ?
C24 H24 0.9800 . ?
C24 C25 1.536(3) . ?
C24 C26 1.540(3) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27 0.9800 . ?
C27 C28 1.533(3) . ?
C27 C29 1.530(3) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
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 P N1 C18 175.78(19) . . . . ?
Al1 P N2 C1 162.0(2) . . . . ?
Al1 P C12 C13 -7.25(16) . . . . ?
Al1 P C12 C17 172.08(13) . . . . ?
Al1 N1 C18 C19 89.83(18) . . . . ?
Al1 N1 C18 C23 -86.57(18) . . . . ?
Se Al1 N1 P 10.27(6) . . . . ?
Se Al1 N1 C18 -165.48(14) . . . . ?
Se P N1 Al1 -11.37(7) . . . . ?
Se P N1 C18 164.41(13) . . . . ?
Se P N2 C1 88.0(2) . . . . ?
Se P C12 C13 52.75(14) . . . . ?
Se P C12 C17 -127.93(14) . . . . ?
P Al1 N1 C18 -175.75(19) . . . . ?
P N1 C18 C19 -85.14(19) . . . . ?
P N1 C18 C23 98.47(18) . . . . ?
P N2 C1 N3 -80.8(3) . . . . ?
P N2 C1 N4 104.3(3) . . . . ?
P C12 C13 C14 177.74(14) . . . . ?
P C12 C17 C16 -177.77(15) . . . . ?
N1 P N2 C1 -159.2(2) . . . . ?
N1 P C12 C13 -50.46(16) . . . . ?
N1 P C12 C17 128.86(15) . . . . ?
N1 C18 C19 C20 -179.46(16) . . . . ?
N1 C18 C19 C27 0.1(3) . . . . ?
N1 C18 C23 C22 179.98(16) . . . . ?
N1 C18 C23 C24 1.5(3) . . . . ?
N2 P N1 Al1 -139.20(8) . . . . ?
N2 P N1 C18 36.58(16) . . . . ?
N2 P C12 C13 -176.22(14) . . . . ?
N2 P C12 C17 3.10(17) . . . . ?
N3 C2 C3 N4 -0.7(2) . . . . ?
C1 N3 C2 C3 1.3(2) . . . . ?
C1 N3 C4 C5 72.6(2) . . . . ?
C1 N3 C4 C6 -170.30(18) . . . . ?
C1 N3 C4 C11 -52.6(2) . . . . ?
C1 N4 C3 C2 -0.2(2) . . . . ?
C1 N4 C7 C8 -5.9(3) . . . . ?
C1 N4 C7 C9 114.3(2) . . . . ?
C1 N4 C7 C10 -126.1(2) . . . . ?
C2 N3 C1 N2 -177.20(18) . . . . ?
C2 N3 C1 N4 -1.4(2) . . . . ?
C2 N3 C4 C5 -107.7(2) . . . . ?
C2 N3 C4 C6 9.4(3) . . . . ?
C2 N3 C4 C11 127.17(19) . . . . ?
C3 N4 C1 N2 176.72(18) . . . . ?
C3 N4 C1 N3 1.0(2) . . . . ?
C3 N4 C7 C8 178.88(18) . . . . ?
C3 N4 C7 C9 -60.9(2) . . . . ?
C3 N4 C7 C10 58.7(2) . . . . ?
C4 N3 C1 N2 2.6(3) . . . . ?
C4 N3 C1 N4 178.37(17) . . . . ?
C4 N3 C2 C3 -178.45(18) . . . . ?
C7 N4 C1 N2 1.1(3) . . . . ?
C7 N4 C1 N3 -174.62(19) . . . . ?
C7 N4 C3 C2 176.18(18) . . . . ?
C12 P N1 Al1 97.79(9) . . . . ?
C12 P N1 C18 -86.42(15) . . . . ?
C12 P N2 C1 -33.4(3) . . . . ?
C12 C13 C14 C15 0.5(3) . . . . ?
C13 C12 C17 C16 1.6(3) . . . . ?
C13 C14 C15 C16 0.6(3) . . . . ?
C14 C15 C16 C17 -0.7(3) . . . . ?
C15 C16 C17 C12 -0.4(3) . . . . ?
C17 C12 C13 C14 -1.6(3) . . . . ?
C18 C19 C20 C21 0.8(3) . . . . ?
C18 C19 C27 C28 -120.48(19) . . . . ?
C18 C19 C27 C29 116.9(2) . . . . ?
C18 C23 C24 C25 -116.84(19) . . . . ?
C18 C23 C24 C26 119.31(19) . . . . ?
C19 C18 C23 C22 3.6(3) . . . . ?
C19 C18 C23 C24 -174.87(17) . . . . ?
C19 C20 C21 C22 1.0(3) . . . . ?
C20 C19 C27 C28 59.1(2) . . . . ?
C20 C19 C27 C29 -63.6(2) . . . . ?
C20 C21 C22 C23 -0.4(3) . . . . ?
C21 C22 C23 C18 -1.8(3) . . . . ?
C21 C22 C23 C24 176.70(18) . . . . ?
C22 C23 C24 C25 64.7(2) . . . . ?
C22 C23 C24 C26 -59.2(2) . . . . ?
C23 C18 C19 C20 -3.1(3) . . . . ?
C23 C18 C19 C27 176.48(16) . . . . ?
C27 C19 C20 C21 -178.82(18) . . . . ?
C30 Al1 N1 P 122.57(9) . . . . ?
C30 Al1 N1 C18 -53.18(16) . . . . ?
C31 Al1 N1 P -102.56(10) . . . . ?
C31 Al1 N1 C18 81.69(16) . . . . ?
