#------------------------------------------------------------------------------
#$Date: 2022-02-04 04:15:01 +0200 (Fri, 04 Feb 2022) $
#$Revision: 272543 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/43/7244338.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_7244338
loop_
_publ_author_name
'Karmakar, Himadri'
'Anga, Srinivas'
'Panda, Tarun K.'
'Chandrasekhar, Vadapalli'
_publ_section_title
;
 Aluminium alkyl complexes supported by imino-phosphanamide ligand as
 precursors for catalytic guanylation reactions of carbodiimides
;
_journal_issue                   8
_journal_name_full               'RSC Advances'
_journal_page_first              4501
_journal_page_last               4509
_journal_paper_doi               10.1039/D2RA00242F
_journal_volume                  12
_journal_year                    2022
_chemical_formula_moiety         'C47 H64 Al N4 P'
_chemical_formula_sum            'C47 H64 Al N4 P'
_chemical_formula_weight         742.97
_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   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2021-11-24 deposited with the CCDC.	2022-01-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.669(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.5229(5)
_cell_length_b                   18.5921(8)
_cell_length_c                   18.0626(8)
_cell_measurement_reflns_used    11703
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.7710
_cell_measurement_theta_min      3.0270
_cell_volume                     4462.8(3)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.874
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0744
_diffrn_reflns_av_unetI/netI     0.0581
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.874
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            39839
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.874
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.929
_diffrn_reflns_theta_min         2.543
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.116
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95218
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.106
_exptl_crystal_description       block
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.863
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.355
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         10308
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.355
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0661
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1954
_refine_ls_wR_factor_ref         0.2079
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7579
_reflns_number_total             10308
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ra00242f2.cif
_cod_data_source_block           2a
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7244338
_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.
;
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
P1 P 0.60454(3) 0.69636(3) 0.33535(3) 0.03281(16) Uani 1 1 d . . . . .
Al1 Al 0.56520(5) 0.57461(3) 0.24957(3) 0.04130(19) Uani 1 1 d . . . . .
N4 N 0.36564(11) 0.69693(8) 0.16780(8) 0.0318(3) Uani 1 1 d . . . . .
N2 N 0.50040(11) 0.66816(8) 0.26822(8) 0.0302(3) Uani 1 1 d . . . . .
N3 N 0.40800(11) 0.78162(8) 0.25104(8) 0.0332(4) Uani 1 1 d . . . . .
N1 N 0.66495(11) 0.62072(9) 0.31818(8) 0.0343(4) Uani 1 1 d . . . . .
C15 C 0.43060(12) 0.71216(9) 0.23338(9) 0.0276(4) Uani 1 1 d . . . . .
C30 C 0.35843(14) 0.63134(10) 0.12340(10) 0.0342(4) Uani 1 1 d . . . . .
C18 C 0.42938(14) 0.81931(10) 0.32254(11) 0.0342(4) Uani 1 1 d . . . . .
C42 C 0.56001(14) 0.67874(11) 0.42444(11) 0.0388(5) Uani 1 1 d . . . . .
C31 C 0.30746(16) 0.57271(11) 0.14673(12) 0.0419(5) Uani 1 1 d . . . . .
C3 C 0.77205(14) 0.61525(10) 0.33745(11) 0.0363(4) Uani 1 1 d . . . . .
C4 C 0.81590(15) 0.57375(11) 0.40043(12) 0.0432(5) Uani 1 1 d . . . . .
C16 C 0.30475(15) 0.75601(11) 0.14513(12) 0.0423(5) Uani 1 1 d . . . . .
H16 H 0.255279 0.758994 0.101982 0.051 Uiso 1 1 calc R U . . .
C17 C 0.32958(16) 0.80698(11) 0.19561(12) 0.0447(5) Uani 1 1 d . . . . .
H17 H 0.300014 0.852217 0.194620 0.054 Uiso 1 1 calc R U . . .
C19 C 0.36281(15) 0.80906(11) 0.37232(12) 0.0420(5) Uani 1 1 d . . . . .
C23 C 0.50628(16) 0.87050(11) 0.33424(13) 0.0447(5) Uani 1 1 d . . . . .
C35 C 0.39382(17) 0.63343(12) 0.05596(11) 0.0460(5) Uani 1 1 d . . . . .
C8 C 0.83450(15) 0.64988(12) 0.29383(13) 0.0464(5) Uani 1 1 d . . . . .
C20 C 0.3783(2) 0.85119(14) 0.43755(14) 0.0586(6) Uani 1 1 d . . . . .
H20 H 0.335893 0.845490 0.472186 0.070 Uiso 1 1 calc R U . . .
C39 C 0.25766(18) 0.57587(13) 0.21562(14) 0.0538(6) Uani 1 1 d . . . . .
H39 H 0.302736 0.602345 0.255050 0.065 Uiso 1 1 calc R U . . .
C43 C 0.57612(16) 0.73190(13) 0.47920(12) 0.0484(5) Uani 1 1 d . . . . .
H43 H 0.605670 0.775043 0.468941 0.058 Uiso 1 1 calc R U . . .
C5 C 0.92048(18) 0.57107(14) 0.41899(16) 0.0597(7) Uani 1 1 d . . . . .
H5 H 0.949896 0.544189 0.460708 0.072 Uiso 1 1 calc R U . . .
C47 C 0.51726(18) 0.61461(13) 0.44266(13) 0.0517(6) Uani 1 1 d . . . . .
H47 H 0.505072 0.577984 0.407074 0.062 Uiso 1 1 calc R U . . .
C12 C 0.75357(18) 0.53029(14) 0.44482(13) 0.0542(6) Uani 1 1 d . . . . .
H12 H 0.682762 0.539042 0.422812 0.065 Uiso 1 1 calc R U . . .
C24 C 0.57279(17) 0.88475(13) 0.27700(16) 0.0573(6) Uani 1 1 d . . . . .
H24 H 0.579666 0.839596 0.250426 0.069 Uiso 1 1 calc R U . . .
C27 C 0.27396(17) 0.75768(13) 0.35645(15) 0.0541(6) Uani 1 1 d . . . . .
H27 H 0.283027 0.727329 0.313851 0.065 Uiso 1 1 calc R U . . .
C22 C 0.5168(2) 0.91017(13) 0.40109(16) 0.0631(7) Uani 1 1 d . . . . .
H22 H 0.567933 0.944193 0.411595 0.076 Uiso 1 1 calc R U . . .
C34 C 0.3795(2) 0.57100(15) 0.01158(14) 0.0649(7) Uani 1 1 d . . . . .
H34 H 0.402191 0.569945 -0.033983 0.078 Uiso 1 1 calc R U . . .
C32 C 0.2970(2) 0.51252(13) 0.10035(16) 0.0626(7) Uani 1 1 d . . . . .
H32 H 0.264947 0.471826 0.114383 0.075 Uiso 1 1 calc R U . . .
C7 C 0.93830(17) 0.64488(14) 0.31625(15) 0.0592(6) Uani 1 1 d . . . . .
H7 H 0.979815 0.668367 0.288334 0.071 Uiso 1 1 calc R U . . .
C21 C 0.4537(2) 0.90009(15) 0.45151(15) 0.0668(7) Uani 1 1 d . . . . .
H21 H 0.462648 0.927052 0.495615 0.080 Uiso 1 1 calc R U . . .
C33 C 0.3333(2) 0.51209(15) 0.03382(15) 0.0709(8) Uani 1 1 d . . . . .
H33 H 0.326033 0.471040 0.003892 0.085 Uiso 1 1 calc R U . . .
C9 C 0.7947(2) 0.69312(15) 0.22353(14) 0.0642(7) Uani 1 1 d . . . . .
H9 H 0.721217 0.688365 0.213534 0.077 Uiso 1 1 calc R U . . .
C45 C 0.5081(2) 0.65765(17) 0.56610(14) 0.0675(7) Uani 1 1 d . . . . .
H45 H 0.491157 0.650303 0.613134 0.081 Uiso 1 1 calc R U . . .
C46 C 0.4925(2) 0.60446(16) 0.51309(15) 0.0648(7) Uani 1 1 d . . . . .
H46 H 0.464983 0.560868 0.524357 0.078 Uiso 1 1 calc R U . . .
C6 C 0.98119(18) 0.60577(15) 0.37914(18) 0.0678(8) Uani 1 1 d . . . . .
H6 H 1.050762 0.603361 0.393799 0.081 Uiso 1 1 calc R U . . .
C36 C 0.4404(2) 0.69891(15) 0.02662(14) 0.0644(7) Uani 1 1 d . . . . .
H36 H 0.437301 0.734334 0.066298 0.077 Uiso 1 1 calc R U . . .
C44 C 0.5488(2) 0.72202(17) 0.54966(13) 0.0638(7) Uani 1 1 d . . . . .
H44 H 0.558251 0.758867 0.585090 0.077 Uiso 1 1 calc R U . . .
C1 C 0.6040(2) 0.55224(19) 0.15305(15) 0.0786(9) Uani 1 1 d . . . . .
H1A H 0.624051 0.595608 0.131053 0.118 Uiso 1 1 calc R U . . .
H1B H 0.547795 0.531278 0.119740 0.118 Uiso 1 1 calc R U . . .
H1C H 0.659079 0.518862 0.160972 0.118 Uiso 1 1 calc R U . . .
C41 C 0.2386(2) 0.50191(16) 0.24743(19) 0.0800(9) Uani 1 1 d . . . . .
H41A H 0.186340 0.477772 0.213220 0.120 Uiso 1 1 calc R U . . .
H41B H 0.218422 0.507686 0.295304 0.120 Uiso 1 1 calc R U . . .
H41C H 0.299234 0.473868 0.253721 0.120 Uiso 1 1 calc R U . . .
C28 C 0.1759(2) 0.79935(18) 0.3328(2) 0.0829(9) Uani 1 1 d . . . . .
H28A H 0.164026 0.828798 0.373895 0.124 Uiso 1 1 calc R U . . .
H28B H 0.121186 0.766136 0.319181 0.124 Uiso 1 1 calc R U . . .
H28C H 0.180799 0.829325 0.290312 0.124 Uiso 1 1 calc R U . . .
C29 C 0.2689(2) 0.7083(2) 0.4227(2) 0.0960(11) Uani 1 1 d . . . . .
H29A H 0.332605 0.684859 0.438052 0.144 Uiso 1 1 calc R U . . .
H29B H 0.217453 0.672798 0.407913 0.144 Uiso 1 1 calc R U . . .
H29C H 0.253320 0.736067 0.463828 0.144 Uiso 1 1 calc R U . . .
C2 C 0.5096(2) 0.48617(14) 0.28602(18) 0.0754(9) Uani 1 1 d . . . . .
H2A H 0.563313 0.457961 0.313972 0.113 Uiso 1 1 calc R U . . .
H2B H 0.475533 0.458827 0.243831 0.113 Uiso 1 1 calc R U . . .
H2C H 0.462922 0.498659 0.318015 0.113 Uiso 1 1 calc R U . . .
C40 C 0.1591(2) 0.6167(2) 0.1982(2) 0.0900(10) Uani 1 1 d . . . . .
H40A H 0.171359 0.664755 0.182694 0.135 Uiso 1 1 calc R U . . .
H40B H 0.129299 0.618517 0.242515 0.135 Uiso 1 1 calc R U . . .
H40C H 0.114089 0.592744 0.158531 0.135 Uiso 1 1 calc R U . . .
C13 C 0.7730(2) 0.44961(17) 0.4370(2) 0.0862(9) Uani 1 1 d . . . . .
H13A H 0.754494 0.435776 0.385108 0.129 Uiso 1 1 calc R U . . .
H13B H 0.733672 0.422854 0.466609 0.129 Uiso 1 1 calc R U . . .
H13C H 0.843153 0.439703 0.454507 0.129 Uiso 1 1 calc R U . . .
C10 C 0.8326(3) 0.6627(3) 0.15507(18) 0.1069(13) Uani 1 1 d . . . . .
H10A H 0.806773 0.691156 0.111440 0.160 Uiso 1 1 calc R U . . .
H10B H 0.810067 0.613907 0.146603 0.160 Uiso 1 1 calc R U . . .
H10C H 0.904842 0.663920 0.164287 0.160 Uiso 1 1 calc R U . . .
C25 C 0.5238(3) 0.9397(2) 0.2191(3) 0.1175(16) Uani 1 1 d . . . . .
H25A H 0.461695 0.920586 0.191777 0.176 Uiso 1 1 calc R U . . .
H25B H 0.568230 0.949907 0.184670 0.176 Uiso 1 1 calc R U . . .
H25C H 0.510680 0.983106 0.244312 0.176 Uiso 1 1 calc R U . . .
C26 C 0.6777(2) 0.9101(2) 0.3124(3) 0.1045(13) Uani 1 1 d . . . . .
H26A H 0.674436 0.958802 0.329601 0.157 Uiso 1 1 calc R U . . .
H26B H 0.720712 0.907925 0.275757 0.157 Uiso 1 1 calc R U . . .
H26C H 0.704284 0.879729 0.354377 0.157 Uiso 1 1 calc R U . . .
C11 C 0.8183(3) 0.7712(2) 0.2332(2) 0.1092(13) Uani 1 1 d . . . . .
H11A H 0.787782 0.790234 0.272946 0.164 Uiso 1 1 calc R U . . .
H11B H 0.792460 0.796146 0.187085 0.164 Uiso 1 1 calc R U . . .
H11C H 0.889904 0.777621 0.245639 0.164 Uiso 1 1 calc R U . . .
C14 C 0.7689(3) 0.5528(3) 0.52757(16) 0.1015(12) Uani 1 1 d . . . . .
H14A H 0.838139 0.545995 0.550657 0.152 Uiso 1 1 calc R U . . .
H14B H 0.726901 0.524019 0.553214 0.152 Uiso 1 1 calc R U . . .
H14C H 0.751363 0.602607 0.530808 0.152 Uiso 1 1 calc R U . . .
C37 C 0.3737(5) 0.7306(3) -0.0377(3) 0.167(3) Uani 1 1 d . . . . .
H37A H 0.390402 0.780427 -0.041956 0.251 Uiso 1 1 calc R U . . .
H37B H 0.305239 0.726508 -0.030811 0.251 Uiso 1 1 calc R U . . .
H37C H 0.381532 0.705710 -0.082876 0.251 Uiso 1 1 calc R U . . .
C38 C 0.5358(5) 0.6986(5) 0.0239(8) 0.413(11) Uani 1 1 d . . . . .
H38A H 0.545141 0.714915 -0.024820 0.619 Uiso 1 1 calc R U . . .
H38B H 0.561763 0.650682 0.032365 0.619 Uiso 1 1 calc R U . . .
H38C H 0.570984 0.730105 0.061989 0.619 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
Al Al 0.0645 0.0514 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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 P1 N2 88.73(7) . . ?
N1 P1 C42 105.05(9) . . ?
N2 P1 C42 101.47(8) . . ?
N1 P1 Al1 41.89(5) . . ?
N2 P1 Al1 46.92(5) . . ?
C42 P1 Al1 106.58(7) . . ?
N1 Al1 C1 114.21(12) . . ?
N1 Al1 C2 115.82(10) . . ?
C1 Al1 C2 107.58(15) . . ?
N1 Al1 N2 76.95(7) . . ?
C1 Al1 N2 122.15(11) . . ?
C2 Al1 N2 117.53(11) . . ?
N1 Al1 P1 37.12(5) . . ?
C1 Al1 P1 128.60(12) . . ?
C2 Al1 P1 123.13(10) . . ?
N2 Al1 P1 39.90(4) . . ?
C15 N4 C16 110.03(15) . . ?
C15 N4 C30 128.22(15) . . ?
C16 N4 C30 121.71(15) . . ?
C15 N2 P1 123.72(13) . . ?
C15 N2 Al1 139.06(13) . . ?
P1 N2 Al1 93.18(7) . . ?
C15 N3 C17 108.75(15) . . ?
C15 N3 C18 129.97(15) . . ?
C17 N3 C18 118.31(15) . . ?
C3 N1 P1 121.25(13) . . ?
C3 N1 Al1 134.88(13) . . ?
P1 N1 Al1 100.99(7) . . ?
N2 C15 N4 125.00(16) . . ?
N2 C15 N3 129.89(16) . . ?
N4 C15 N3 105.08(14) . . ?
C35 C30 C31 123.77(18) . . ?
C35 C30 N4 117.50(17) . . ?
C31 C30 N4 118.38(17) . . ?
C19 C18 C23 123.07(19) . . ?
C19 C18 N3 117.43(17) . . ?
C23 C18 N3 118.94(18) . . ?
C43 C42 C47 117.4(2) . . ?
C43 C42 P1 117.46(17) . . ?
C47 C42 P1 125.07(16) . . ?
C32 C31 C30 116.6(2) . . ?
C32 C31 C39 120.9(2) . . ?
C30 C31 C39 122.32(18) . . ?
C8 C3 C4 119.57(18) . . ?
C8 C3 N1 121.03(17) . . ?
C4 C3 N1 119.40(18) . . ?
C5 C4 C3 118.0(2) . . ?
C5 C4 C12 119.8(2) . . ?
C3 C4 C12 122.07(18) . . ?
C17 C16 N4 107.71(17) . . ?
C17 C16 H16 126.1 . . ?
N4 C16 H16 126.1 . . ?
C16 C17 N3 108.42(17) . . ?
C16 C17 H17 125.8 . . ?
N3 C17 H17 125.8 . . ?
C18 C19 C20 116.8(2) . . ?
C18 C19 C27 123.02(19) . . ?
C20 C19 C27 120.1(2) . . ?
C22 C23 C18 116.4(2) . . ?
C22 C23 C24 121.2(2) . . ?
C18 C23 C24 122.4(2) . . ?
C30 C35 C34 116.4(2) . . ?
C30 C35 C36 124.3(2) . . ?
C34 C35 C36 119.2(2) . . ?
C7 C8 C3 118.9(2) . . ?
C7 C8 C9 117.6(2) . . ?
C3 C8 C9 123.56(19) . . ?
C21 C20 C19 121.6(2) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C31 C39 C40 110.8(2) . . ?
C31 C39 C41 113.8(2) . . ?
C40 C39 C41 109.0(2) . . ?
C31 C39 H39 107.7 . . ?
C40 C39 H39 107.7 . . ?
C41 C39 H39 107.7 . . ?
C42 C43 C44 121.4(2) . . ?
C42 C43 H43 119.3 . . ?
C44 C43 H43 119.3 . . ?
C6 C5 C4 123.0(2) . . ?
C6 C5 H5 118.5 . . ?
C4 C5 H5 118.5 . . ?
C46 C47 C42 121.0(2) . . ?
C46 C47 H47 119.5 . . ?
C42 C47 H47 119.5 . . ?
C4 C12 C14 112.7(2) . . ?
C4 C12 C13 110.7(2) . . ?
C14 C12 C13 111.3(3) . . ?
C4 C12 H12 107.3 . . ?
C14 C12 H12 107.3 . . ?
C13 C12 H12 107.3 . . ?
C23 C24 C25 110.4(2) . . ?
C23 C24 C26 113.1(3) . . ?
C25 C24 C26 109.5(3) . . ?
C23 C24 H24 107.9 . . ?
C25 C24 H24 107.9 . . ?
C26 C24 H24 107.9 . . ?
C19 C27 C29 112.4(2) . . ?
C19 C27 C28 110.4(2) . . ?
C29 C27 C28 111.3(2) . . ?
C19 C27 H27 107.5 . . ?
C29 C27 H27 107.5 . . ?
C28 C27 H27 107.5 . . ?
C21 C22 C23 121.6(2) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 H22 119.2 . . ?
C33 C34 C35 121.3(2) . . ?
C33 C34 H34 119.3 . . ?
C35 C34 H34 119.3 . . ?
C33 C32 C31 121.1(2) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C6 C7 C8 121.5(2) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 H7 119.3 . . ?
C20 C21 C22 120.5(2) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C34 C33 C32 120.7(2) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C11 C9 C8 112.6(3) . . ?
C11 C9 C10 110.9(3) . . ?
C8 C9 C10 111.1(2) . . ?
C11 C9 H9 107.3 . . ?
C8 C9 H9 107.3 . . ?
C10 C9 H9 107.3 . . ?
C46 C45 C44 119.7(2) . . ?
C46 C45 H45 120.1 . . ?
C44 C45 H45 120.1 . . ?
C45 C46 C47 120.8(3) . . ?
C45 C46 H46 119.6 . . ?
C47 C46 H46 119.6 . . ?
C5 C6 C7 119.0(2) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 H6 120.5 . . ?
C38 C36 C37 116.3(6) . . ?
C38 C36 C35 119.4(4) . . ?
C37 C36 C35 111.6(3) . . ?
C38 C36 H36 102.0 . . ?
C37 C36 H36 102.0 . . ?
C35 C36 H36 102.0 . . ?
C45 C44 C43 119.6(2) . . ?
C45 C44 H44 120.2 . . ?
C43 C44 H44 120.2 . . ?
Al1 C1 H1A 109.5 . . ?
Al1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Al1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Al1 C2 H2A 109.5 . . ?
Al1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Al1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 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
P1 N1 1.6839(16) . ?
P1 N2 1.7596(15) . ?
P1 C42 1.849(2) . ?
P1 Al1 2.7391(8) . ?
Al1 N1 1.8631(16) . ?
Al1 C1 1.956(3) . ?
Al1 C2 1.971(3) . ?
Al1 N2 2.0038(16) . ?
N4 C15 1.367(2) . ?
N4 C16 1.388(2) . ?
N4 C30 1.453(2) . ?
N2 C15 1.318(2) . ?
N3 C15 1.378(2) . ?
N3 C17 1.399(2) . ?
N3 C18 1.451(2) . ?
N1 C3 1.429(2) . ?
C30 C35 1.389(3) . ?
C30 C31 1.396(3) . ?
C18 C19 1.398(3) . ?
C18 C23 1.397(3) . ?
C42 C43 1.387(3) . ?
C42 C47 1.391(3) . ?
C31 C32 1.389(3) . ?
C31 C39 1.522(3) . ?
C3 C8 1.412(3) . ?
C3 C4 1.411(3) . ?
C4 C5 1.393(3) . ?
C4 C12 1.502(3) . ?
C16 C17 1.315(3) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C19 C20 1.398(3) . ?
C19 C27 1.520(3) . ?
C23 C22 1.399(3) . ?
C23 C24 1.514(3) . ?
C35 C34 1.403(3) . ?
C35 C36 1.511(3) . ?
C8 C7 1.390(3) . ?
C8 C9 1.515(3) . ?
C20 C21 1.354(4) . ?
C20 H20 0.9300 . ?
C39 C40 1.516(4) . ?
C39 C41 1.530(4) . ?
C39 H39 0.9800 . ?
C43 C44 1.401(3) . ?
C43 H43 0.9300 . ?
C5 C6 1.352(4) . ?
C5 H5 0.9300 . ?
C47 C46 1.387(3) . ?
C47 H47 0.9300 . ?
C12 C14 1.529(4) . ?
C12 C13 1.534(4) . ?
C12 H12 0.9800 . ?
C24 C25 1.523(4) . ?
C24 C26 1.520(4) . ?
C24 H24 0.9800 . ?
C27 C29 1.519(4) . ?
C27 C28 1.527(4) . ?
C27 H27 0.9800 . ?
C22 C21 1.372(4) . ?
C22 H22 0.9300 . ?
C34 C33 1.358(4) . ?
C34 H34 0.9300 . ?
C32 C33 1.380(4) . ?
C32 H32 0.9300 . ?
C7 C6 1.383(4) . ?
C7 H7 0.9300 . ?
C21 H21 0.9300 . ?
C33 H33 0.9300 . ?
C9 C11 1.490(5) . ?
C9 C10 1.532(4) . ?
C9 H9 0.9800 . ?
C45 C46 1.365(4) . ?
C45 C44 1.373(4) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C6 H6 0.9300 . ?
C36 C38 1.300(7) . ?
C36 C37 1.457(5) . ?
C36 H36 0.9800 . ?
C44 H44 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 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
N1 P1 N2 C15 -158.19(15) . . . . ?
C42 P1 N2 C15 96.72(15) . . . . ?
Al1 P1 N2 C15 -161.22(18) . . . . ?
N1 P1 N2 Al1 3.04(7) . . . . ?
C42 P1 N2 Al1 -102.06(8) . . . . ?
N2 P1 N1 C3 160.15(15) . . . . ?
C42 P1 N1 C3 -98.31(15) . . . . ?
Al1 P1 N1 C3 163.47(19) . . . . ?
N2 P1 N1 Al1 -3.32(8) . . . . ?
C42 P1 N1 Al1 98.22(9) . . . . ?
C1 Al1 N1 C3 -37.3(2) . . . . ?
C2 Al1 N1 C3 88.6(2) . . . . ?
N2 Al1 N1 C3 -156.93(19) . . . . ?
P1 Al1 N1 C3 -159.9(2) . . . . ?
C1 Al1 N1 P1 122.64(12) . . . . ?
C2 Al1 N1 P1 -111.52(13) . . . . ?
N2 Al1 N1 P1 2.99(7) . . . . ?
P1 N2 C15 N4 160.97(14) . . . . ?
Al1 N2 C15 N4 10.3(3) . . . . ?
P1 N2 C15 N3 -16.7(3) . . . . ?
Al1 N2 C15 N3 -167.30(15) . . . . ?
C16 N4 C15 N2 -177.66(18) . . . . ?
C30 N4 C15 N2 0.4(3) . . . . ?
C16 N4 C15 N3 0.5(2) . . . . ?
C30 N4 C15 N3 178.49(17) . . . . ?
C17 N3 C15 N2 178.04(19) . . . . ?
C18 N3 C15 N2 -22.2(3) . . . . ?
C17 N3 C15 N4 0.0(2) . . . . ?
C18 N3 C15 N4 159.79(18) . . . . ?
C15 N4 C30 C35 -106.5(2) . . . . ?
C16 N4 C30 C35 71.3(2) . . . . ?
C15 N4 C30 C31 80.0(2) . . . . ?
C16 N4 C30 C31 -102.2(2) . . . . ?
C15 N3 C18 C19 -83.4(2) . . . . ?
C17 N3 C18 C19 74.8(2) . . . . ?
C15 N3 C18 C23 104.9(2) . . . . ?
C17 N3 C18 C23 -97.0(2) . . . . ?
N1 P1 C42 C43 133.47(15) . . . . ?
N2 P1 C42 C43 -134.75(15) . . . . ?
Al1 P1 C42 C43 177.07(14) . . . . ?
N1 P1 C42 C47 -42.3(2) . . . . ?
N2 P1 C42 C47 49.46(19) . . . . ?
Al1 P1 C42 C47 1.27(19) . . . . ?
C35 C30 C31 C32 3.2(3) . . . . ?
N4 C30 C31 C32 176.26(19) . . . . ?
C35 C30 C31 C39 -171.7(2) . . . . ?
N4 C30 C31 C39 1.4(3) . . . . ?
P1 N1 C3 C8 -75.4(2) . . . . ?
Al1 N1 C3 C8 81.4(2) . . . . ?
P1 N1 C3 C4 105.52(19) . . . . ?
Al1 N1 C3 C4 -97.7(2) . . . . ?
C8 C3 C4 C5 2.6(3) . . . . ?
N1 C3 C4 C5 -178.27(19) . . . . ?
C8 C3 C4 C12 -174.4(2) . . . . ?
N1 C3 C4 C12 4.7(3) . . . . ?
C15 N4 C16 C17 -0.8(2) . . . . ?
C30 N4 C16 C17 -179.00(19) . . . . ?
N4 C16 C17 N3 0.8(3) . . . . ?
C15 N3 C17 C16 -0.6(2) . . . . ?
C18 N3 C17 C16 -163.03(19) . . . . ?
C23 C18 C19 C20 -2.3(3) . . . . ?
N3 C18 C19 C20 -173.66(18) . . . . ?
C23 C18 C19 C27 174.9(2) . . . . ?
N3 C18 C19 C27 3.5(3) . . . . ?
C19 C18 C23 C22 2.6(3) . . . . ?
N3 C18 C23 C22 173.82(18) . . . . ?
C19 C18 C23 C24 -175.33(19) . . . . ?
N3 C18 C23 C24 -4.1(3) . . . . ?
C31 C30 C35 C34 -2.5(3) . . . . ?
N4 C30 C35 C34 -175.63(19) . . . . ?
C31 C30 C35 C36 174.0(2) . . . . ?
N4 C30 C35 C36 0.9(3) . . . . ?
C4 C3 C8 C7 -3.0(3) . . . . ?
N1 C3 C8 C7 177.95(19) . . . . ?
C4 C3 C8 C9 177.5(2) . . . . ?
N1 C3 C8 C9 -1.6(3) . . . . ?
C18 C19 C20 C21 0.6(3) . . . . ?
C27 C19 C20 C21 -176.6(2) . . . . ?
C32 C31 C39 C40 -97.8(3) . . . . ?
C30 C31 C39 C40 76.9(3) . . . . ?
C32 C31 C39 C41 25.4(3) . . . . ?
C30 C31 C39 C41 -159.9(2) . . . . ?
C47 C42 C43 C44 -1.1(3) . . . . ?
P1 C42 C43 C44 -177.23(18) . . . . ?
C3 C4 C5 C6 -0.6(4) . . . . ?
C12 C4 C5 C6 176.5(3) . . . . ?
C43 C42 C47 C46 -0.4(3) . . . . ?
P1 C42 C47 C46 175.39(18) . . . . ?
C5 C4 C12 C14 62.8(3) . . . . ?
C3 C4 C12 C14 -120.3(3) . . . . ?
C5 C4 C12 C13 -62.6(3) . . . . ?
C3 C4 C12 C13 114.3(2) . . . . ?
C22 C23 C24 C25 -91.5(3) . . . . ?
C18 C23 C24 C25 86.3(3) . . . . ?
C22 C23 C24 C26 31.7(3) . . . . ?
C18 C23 C24 C26 -150.5(2) . . . . ?
C18 C19 C27 C29 131.1(3) . . . . ?
C20 C19 C27 C29 -51.9(3) . . . . ?
C18 C19 C27 C28 -104.0(3) . . . . ?
C20 C19 C27 C28 73.1(3) . . . . ?
C18 C23 C22 C21 -1.2(4) . . . . ?
C24 C23 C22 C21 176.7(2) . . . . ?
C30 C35 C34 C33 0.2(4) . . . . ?
C36 C35 C34 C33 -176.6(3) . . . . ?
C30 C31 C32 C33 -1.5(4) . . . . ?
C39 C31 C32 C33 173.4(2) . . . . ?
C3 C8 C7 C6 1.3(4) . . . . ?
C9 C8 C7 C6 -179.2(2) . . . . ?
C19 C20 C21 C22 0.6(4) . . . . ?
C23 C22 C21 C20 -0.3(4) . . . . ?
C35 C34 C33 C32 1.4(4) . . . . ?
C31 C32 C33 C34 -0.6(4) . . . . ?
C7 C8 C9 C11 -66.2(3) . . . . ?
C3 C8 C9 C11 113.3(3) . . . . ?
C7 C8 C9 C10 58.9(3) . . . . ?
C3 C8 C9 C10 -121.6(3) . . . . ?
C44 C45 C46 C47 -0.1(4) . . . . ?
C42 C47 C46 C45 1.0(4) . . . . ?
C4 C5 C6 C7 -1.1(4) . . . . ?
C8 C7 C6 C5 0.7(4) . . . . ?
C30 C35 C36 C38 111.3(9) . . . . ?
C34 C35 C36 C38 -72.2(9) . . . . ?
C30 C35 C36 C37 -108.2(4) . . . . ?
C34 C35 C36 C37 68.2(4) . . . . ?
C46 C45 C44 C43 -1.4(4) . . . . ?
C42 C43 C44 C45 2.0(4) . . . . ?
