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#$Date: 2022-09-03 00:57:54 +0300 (Sat, 03 Sep 2022) $
#$Revision: 277602 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/06/7130638.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_7130638
loop_
_publ_author_name
'Gorgas, Nikolaus'
'White, Andrew J. P.'
'Crimmin, Mark Richard'
_publ_section_title
;
 Diverse Reactivity of an Iron--Aluminium Complex with Substituted
 Pyridines
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC04498F
_journal_year                    2022
_chemical_formula_moiety         'C39 H67 Al Fe N3 P3'
_chemical_formula_sum            'C39 H67 Al Fe N3 P3'
_chemical_formula_weight         753.69
_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   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-08-09 deposited with the CCDC.	2022-08-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.0614(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.86606(17)
_cell_length_b                   18.3430(2)
_cell_length_c                   18.3536(3)
_cell_measurement_reflns_used    5551
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      73.5260
_cell_measurement_theta_min      4.2590
_cell_volume                     4219.43(10)
_computing_cell_refinement       'CrysAlisPro, Rigaku OD'
_computing_data_collection       'CrysAlisPro, Rigaku OD'
_computing_data_reduction        'CrysAlisPro, Rigaku OD'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2017)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10.4115
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'Agilent Xcalibur PX Ultra A'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13896
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.733
_diffrn_reflns_theta_min         3.452
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.354
_exptl_absorpt_correction_T_max  0.533
_exptl_absorpt_correction_T_min  0.340
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_description       tablets
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.503
_exptl_crystal_size_mid          0.332
_exptl_crystal_size_min          0.218
_refine_diff_density_max         0.608
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         8079
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0460
_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)+(0.0548P)²+2.7307P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1127
_refine_ls_wR_factor_ref         0.1265
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6651
_reflns_number_total             8079
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc04498f6.cif
_cod_data_source_block           9
_cod_original_cell_volume        4219.44(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7130638
_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. 
;
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
Fe1 Fe 0.69236(3) 0.63043(2) 0.18427(2) 0.02703(11) Uani 1 1 d . . . . .
Al1 Al 0.70678(6) 0.53947(4) 0.27740(4) 0.02721(17) Uani 1 1 d . . . . .
H1A H 0.636(2) 0.5578(18) 0.1728(17) 0.037(8) Uiso 1 1 d . . . . .
H1B H 0.792(3) 0.591(2) 0.220(2) 0.052(10) Uiso 1 1 d . . . . .
H1C H 0.671(2) 0.6376(17) 0.2524(18) 0.035(8) Uiso 1 1 d . . . . .
N1 N 0.60416(17) 0.51845(13) 0.33010(12) 0.0312(5) Uani 1 1 d . . . . .
C1 C 0.6384(2) 0.47011(17) 0.39588(16) 0.0377(6) Uani 1 1 d . . . . .
C2 C 0.7048(2) 0.40648(16) 0.38014(16) 0.0360(6) Uani 1 1 d . . . . .
H2A H 0.711878 0.368034 0.415605 0.043 Uiso 1 1 calc R U . . .
C3 C 0.7556(2) 0.39483(15) 0.32455(16) 0.0337(6) Uani 1 1 d . . . . .
N3 N 0.76370(18) 0.44482(13) 0.26929(12) 0.0317(5) Uani 1 1 d . . . . .
C4 C 0.5425(3) 0.43880(18) 0.42186(18) 0.0435(7) Uani 1 1 d . . . . .
H4A H 0.503890 0.478424 0.440017 0.065 Uiso 1 1 calc R U . . .
H4B H 0.567389 0.403729 0.462310 0.065 Uiso 1 1 calc R U . . .
H4C H 0.494748 0.414219 0.379863 0.065 Uiso 1 1 calc R U . . .
C5 C 0.8080(3) 0.32098(17) 0.32231(18) 0.0430(7) Uani 1 1 d . . . . .
H5A H 0.772211 0.294868 0.276970 0.065 Uiso 1 1 calc R U . . .
H5B H 0.802041 0.292637 0.366448 0.065 Uiso 1 1 calc R U . . .
H5C H 0.883437 0.327746 0.322054 0.065 Uiso 1 1 calc R U . . .
C6 C 0.5008(2) 0.55031(16) 0.31959(15) 0.0324(6) Uani 1 1 d . . . . .
C7 C 0.4115(2) 0.51379(16) 0.27573(17) 0.0375(6) Uani 1 1 d . . . . .
C8 C 0.3095(2) 0.5434(2) 0.2664(2) 0.0481(8) Uani 1 1 d . . . . .
H8A H 0.250525 0.517518 0.237301 0.058 Uiso 1 1 calc R U . . .
C9 C 0.2915(3) 0.6091(2) 0.2982(2) 0.0531(9) Uani 1 1 d . . . . .
C10 C 0.3780(3) 0.64524(19) 0.3398(2) 0.0484(8) Uani 1 1 d . . . . .
H10A H 0.366859 0.690470 0.362121 0.058 Uiso 1 1 calc R U . . .
C11 C 0.4819(2) 0.61816(17) 0.35079(17) 0.0393(6) Uani 1 1 d . . . . .
C12 C 0.4248(3) 0.44524(18) 0.23453(19) 0.0469(7) Uani 1 1 d . . . . .
H12A H 0.364540 0.412560 0.234429 0.070 Uiso 1 1 calc R U . . .
H12B H 0.491424 0.421106 0.259280 0.070 Uiso 1 1 calc R U . . .
H12C H 0.427288 0.457170 0.182895 0.070 Uiso 1 1 calc R U . . .
C13 C 0.1800(3) 0.6403(3) 0.2873(3) 0.0762(14) Uani 1 1 d . . . . .
H13A H 0.134603 0.605950 0.306770 0.114 Uiso 1 1 calc R U . . .
H13B H 0.150259 0.648415 0.233836 0.114 Uiso 1 1 calc R U . . .
H13C H 0.182990 0.686687 0.314123 0.114 Uiso 1 1 calc R U . . .
C14 C 0.5707(3) 0.66511(18) 0.39433(18) 0.0470(7) Uani 1 1 d . . . . .
H14A H 0.554340 0.716533 0.382510 0.070 Uiso 1 1 calc R U . . .
H14B H 0.637801 0.652223 0.380778 0.070 Uiso 1 1 calc R U . . .
H14C H 0.577658 0.657092 0.448011 0.070 Uiso 1 1 calc R U . . .
C15 C 0.8063(2) 0.41776(15) 0.20902(16) 0.0347(6) Uani 1 1 d . . . . .
C16 C 0.9159(2) 0.42231(17) 0.21131(19) 0.0426(7) Uani 1 1 d . . . . .
C17 C 0.9539(3) 0.3927(2) 0.1520(2) 0.0559(9) Uani 1 1 d . . . . .
H17A H 1.028109 0.395945 0.153546 0.067 Uiso 1 1 calc R U . . .
C18 C 0.8890(4) 0.3592(2) 0.0916(2) 0.0608(11) Uani 1 1 d . . . . .
C19 C 0.7807(3) 0.3542(2) 0.09066(19) 0.0553(9) Uani 1 1 d . . . . .
H19A H 0.734559 0.330639 0.049734 0.066 Uiso 1 1 calc R U . . .
C20 C 0.7381(3) 0.38276(17) 0.14800(17) 0.0421(7) Uani 1 1 d . . . . .
C21 C 0.9909(3) 0.4577(2) 0.2755(3) 0.0633(10) Uani 1 1 d . . . . .
H21A H 0.993143 0.510272 0.266549 0.095 Uiso 1 1 calc R U . . .
H21B H 1.062468 0.437072 0.280640 0.095 Uiso 1 1 calc R U . . .
H21C H 0.966372 0.448963 0.321589 0.095 Uiso 1 1 calc R U . . .
C22 C 0.9316(5) 0.3289(3) 0.0269(3) 0.0919(17) Uani 1 1 d . . . . .
H22A H 0.932539 0.367607 -0.009765 0.138 Uiso 1 1 calc R U . . .
H22B H 0.885451 0.289076 0.002998 0.138 Uiso 1 1 calc R U . . .
H22C H 1.004187 0.310466 0.045719 0.138 Uiso 1 1 calc R U . . .
C23 C 0.6216(3) 0.3756(2) 0.1456(2) 0.0529(8) Uani 1 1 d . . . . .
H23A H 0.612007 0.349170 0.190050 0.079 Uiso 1 1 calc R U . . .
H23B H 0.586809 0.348611 0.100580 0.079 Uiso 1 1 calc R U . . .
H23C H 0.589686 0.424150 0.144619 0.079 Uiso 1 1 calc R U . . .
C24 C 0.7061(3) 0.51587(19) 0.46407(17) 0.0448(7) Uani 1 1 d . . . . .
H24A H 0.657615 0.555241 0.474455 0.054 Uiso 1 1 calc R U . . .
C25 C 0.8033(3) 0.55425(19) 0.44839(17) 0.0441(7) Uani 1 1 d . . . . .
N26 N 0.81931(19) 0.56524(13) 0.37912(12) 0.0333(5) Uani 1 1 d . . . . .
C27 C 0.9056(2) 0.59880(18) 0.36995(18) 0.0434(7) Uani 1 1 d . . . . .
H27A H 0.914520 0.605185 0.320370 0.052 Uiso 1 1 calc R U . . .
C28 C 0.9841(3) 0.6254(2) 0.4280(2) 0.0617(10) Uani 1 1 d . . . . .
H28A H 1.045626 0.649082 0.418945 0.074 Uiso 1 1 calc R U . . .
C29 C 0.9700(4) 0.6164(4) 0.4991(3) 0.0928(18) Uani 1 1 d . . . . .
H29A H 1.021693 0.633923 0.540873 0.111 Uiso 1 1 calc R U . . .
C30 C 0.8801(4) 0.5817(3) 0.5091(2) 0.0792(14) Uani 1 1 d . . . . .
H30A H 0.869353 0.575992 0.558337 0.095 Uiso 1 1 calc R U . . .
C31 C 0.7395(4) 0.4717(3) 0.5373(2) 0.0718(12) Uani 1 1 d . . . . .
H31A H 0.676629 0.448065 0.548493 0.108 Uiso 1 1 calc R U . . .
H31B H 0.771621 0.504448 0.578365 0.108 Uiso 1 1 calc R U . . .
H31C H 0.791635 0.434409 0.531372 0.108 Uiso 1 1 calc R U . . .
P32 P 0.77900(6) 0.73221(4) 0.21376(4) 0.03631(17) Uani 1 1 d . . . . .
C33 C 0.9225(3) 0.7332(2) 0.2160(2) 0.0561(9) Uani 1 1 d . . . . .
H33A H 0.957245 0.691982 0.245801 0.084 Uiso 1 1 calc R U . . .
H33B H 0.953853 0.778924 0.238389 0.084 Uiso 1 1 calc R U . . .
H33C H 0.933039 0.729211 0.164861 0.084 Uiso 1 1 calc R U . . .
C34 C 0.7798(3) 0.76846(18) 0.30719(19) 0.0477(8) Uani 1 1 d . . . . .
H34A H 0.706221 0.776619 0.311747 0.072 Uiso 1 1 calc R U . . .
H34B H 0.818939 0.814684 0.314408 0.072 Uiso 1 1 calc R U . . .
H34C H 0.814529 0.733407 0.345262 0.072 Uiso 1 1 calc R U . . .
C35 C 0.7427(3) 0.81706(18) 0.1596(2) 0.0514(8) Uani 1 1 d . . . . .
H35A H 0.750405 0.809685 0.108182 0.077 Uiso 1 1 calc R U . . .
H35B H 0.789979 0.856625 0.182802 0.077 Uiso 1 1 calc R U . . .
H35C H 0.668630 0.829853 0.159088 0.077 Uiso 1 1 calc R U . . .
P36 P 0.53510(5) 0.67822(4) 0.13911(4) 0.03255(16) Uani 1 1 d . . . . .
C37 C 0.4840(3) 0.74139(19) 0.19915(19) 0.0471(7) Uani 1 1 d . . . . .
H37A H 0.475434 0.715875 0.244336 0.071 Uiso 1 1 calc R U . . .
H37B H 0.414813 0.760458 0.172251 0.071 Uiso 1 1 calc R U . . .
H37C H 0.534347 0.781831 0.213182 0.071 Uiso 1 1 calc R U . . .
C38 C 0.5058(3) 0.73192(18) 0.05211(17) 0.0438(7) Uani 1 1 d . . . . .
H38A H 0.553632 0.774109 0.057545 0.066 Uiso 1 1 calc R U . . .
H38B H 0.431586 0.748738 0.041961 0.066 Uiso 1 1 calc R U . . .
H38C H 0.516462 0.701490 0.010532 0.066 Uiso 1 1 calc R U . . .
C39 C 0.4241(3) 0.6149(2) 0.1155(2) 0.0524(8) Uani 1 1 d . . . . .
H39A H 0.436938 0.580402 0.077641 0.079 Uiso 1 1 calc R U . . .
H39B H 0.358135 0.641931 0.095582 0.079 Uiso 1 1 calc R U . . .
H39C H 0.417437 0.588108 0.160379 0.079 Uiso 1 1 calc R U . . .
P40 P 0.73771(7) 0.61013(4) 0.07823(4) 0.03863(18) Uani 1 1 d . . . . .
C41 C 0.7539(3) 0.6840(2) 0.0134(2) 0.0551(9) Uani 1 1 d . . . . .
H41A H 0.688329 0.713013 0.000872 0.083 Uiso 1 1 calc R U . . .
H41B H 0.768299 0.662866 -0.032382 0.083 Uiso 1 1 calc R U . . .
H41C H 0.813660 0.715281 0.037248 0.083 Uiso 1 1 calc R U . . .
C42 C 0.6504(4) 0.5497(2) 0.01236(19) 0.0624(10) Uani 1 1 d . . . . .
H42A H 0.647096 0.501986 0.035737 0.094 Uiso 1 1 calc R U . . .
H42B H 0.678692 0.543923 -0.032610 0.094 Uiso 1 1 calc R U . . .
H42C H 0.578662 0.570789 -0.001383 0.094 Uiso 1 1 calc R U . . .
C43 C 0.8659(3) 0.5661(2) 0.0831(2) 0.0615(10) Uani 1 1 d . . . . .
H43A H 0.922768 0.595565 0.114013 0.092 Uiso 1 1 calc R U . . .
H43B H 0.878548 0.561495 0.032633 0.092 Uiso 1 1 calc R U . . .
H43C H 0.865535 0.517577 0.105386 0.092 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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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
P32 Fe1 P40 98.19(3) . . ?
P32 Fe1 P36 97.36(3) . . ?
P40 Fe1 P36 98.10(3) . . ?
P32 Fe1 Al1 118.21(3) . . ?
P40 Fe1 Al1 122.00(3) . . ?
P36 Fe1 Al1 118.09(3) . . ?
N1 Al1 N3 100.60(11) . . ?
N1 Al1 N26 90.69(10) . . ?
N3 Al1 N26 94.20(10) . . ?
N1 Al1 Fe1 125.28(8) . . ?
N3 Al1 Fe1 123.75(8) . . ?
N26 Al1 Fe1 113.67(7) . . ?
C6 N1 C1 116.8(2) . . ?
C6 N1 Al1 126.85(18) . . ?
C1 N1 Al1 115.85(17) . . ?
N1 C1 C2 112.5(2) . . ?
N1 C1 C4 111.5(2) . . ?
C2 C1 C4 107.4(3) . . ?
N1 C1 C24 109.5(2) . . ?
C2 C1 C24 108.9(2) . . ?
C4 C1 C24 106.8(2) . . ?
C3 C2 C1 131.2(3) . . ?
C2 C3 N3 125.3(3) . . ?
C2 C3 C5 117.2(3) . . ?
N3 C3 C5 117.6(2) . . ?
C3 N3 C15 116.2(2) . . ?
C3 N3 Al1 116.86(18) . . ?
C15 N3 Al1 126.78(18) . . ?
C7 C6 C11 117.1(3) . . ?
C7 C6 N1 119.8(3) . . ?
C11 C6 N1 123.1(3) . . ?
C8 C7 C6 120.4(3) . . ?
C8 C7 C12 118.5(3) . . ?
C6 C7 C12 120.9(3) . . ?
C9 C8 C7 122.1(3) . . ?
C10 C9 C8 117.7(3) . . ?
C10 C9 C13 121.1(4) . . ?
C8 C9 C13 121.2(4) . . ?
C9 C10 C11 122.5(3) . . ?
C10 C11 C6 120.1(3) . . ?
C10 C11 C14 117.3(3) . . ?
C6 C11 C14 122.6(3) . . ?
C16 C15 C20 119.4(3) . . ?
C16 C15 N3 121.0(3) . . ?
C20 C15 N3 119.5(3) . . ?
C17 C16 C15 118.6(3) . . ?
C17 C16 C21 120.4(3) . . ?
C15 C16 C21 121.0(3) . . ?
C18 C17 C16 123.0(3) . . ?
C17 C18 C19 117.7(3) . . ?
C17 C18 C22 122.2(4) . . ?
C19 C18 C22 120.1(4) . . ?
C18 C19 C20 121.9(4) . . ?
C19 C20 C15 119.3(3) . . ?
C19 C20 C23 120.5(3) . . ?
C15 C20 C23 120.2(3) . . ?
C25 C24 C31 109.2(3) . . ?
C25 C24 C1 115.0(2) . . ?
C31 C24 C1 113.7(3) . . ?
N26 C25 C30 117.7(3) . . ?
N26 C25 C24 123.8(3) . . ?
C30 C25 C24 118.5(3) . . ?
C27 N26 C25 120.3(3) . . ?
C27 N26 Al1 114.6(2) . . ?
C25 N26 Al1 124.9(2) . . ?
N26 C27 C28 124.0(3) . . ?
C29 C28 C27 117.5(4) . . ?
C28 C29 C30 118.9(4) . . ?
C29 C30 C25 121.7(4) . . ?
C34 P32 C33 100.52(17) . . ?
C34 P32 C35 98.32(17) . . ?
C33 P32 C35 97.68(17) . . ?
C34 P32 Fe1 115.87(11) . . ?
C33 P32 Fe1 117.97(13) . . ?
C35 P32 Fe1 122.34(12) . . ?
C39 P36 C37 100.37(18) . . ?
C39 P36 C38 97.99(16) . . ?
C37 P36 C38 98.80(15) . . ?
C39 P36 Fe1 116.35(12) . . ?
C37 P36 Fe1 117.05(11) . . ?
C38 P36 Fe1 122.24(11) . . ?
C43 P40 C42 100.3(2) . . ?
C43 P40 C41 97.14(17) . . ?
C42 P40 C41 99.25(19) . . ?
C43 P40 Fe1 116.91(13) . . ?
C42 P40 Fe1 116.40(13) . . ?
C41 P40 Fe1 122.73(12) . . ?
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
Fe1 P32 2.1791(8) . ?
Fe1 P40 2.1864(8) . ?
Fe1 P36 2.1888(8) . ?
Fe1 Al1 2.3657(8) . ?
Al1 N1 1.845(2) . ?
Al1 N3 1.903(2) . ?
Al1 N26 2.141(2) . ?
N1 C6 1.426(3) . ?
N1 C1 1.482(4) . ?
C1 C2 1.512(4) . ?
C1 C4 1.531(4) . ?
C1 C24 1.593(4) . ?
C2 C3 1.348(4) . ?
C3 N3 1.388(4) . ?
C3 C5 1.517(4) . ?
N3 C15 1.430(4) . ?
C6 C7 1.414(4) . ?
C6 C11 1.414(4) . ?
C7 C8 1.394(4) . ?
C7 C12 1.497(5) . ?
C8 C9 1.381(5) . ?
C9 C10 1.371(6) . ?
C9 C13 1.515(5) . ?
C10 C11 1.397(4) . ?
C11 C14 1.508(5) . ?
C15 C16 1.404(4) . ?
C15 C20 1.412(4) . ?
C16 C17 1.401(5) . ?
C16 C21 1.493(5) . ?
C17 C18 1.372(6) . ?
C18 C19 1.392(6) . ?
C18 C22 1.522(5) . ?
C19 C20 1.394(4) . ?
C20 C23 1.495(5) . ?
C24 C25 1.518(5) . ?
C24 C31 1.545(5) . ?
C25 N26 1.348(4) . ?
C25 C30 1.405(5) . ?
N26 C27 1.313(4) . ?
C27 C28 1.382(5) . ?
C28 C29 1.367(6) . ?
C29 C30 1.368(6) . ?
P32 C34 1.837(3) . ?
P32 C33 1.838(3) . ?
P32 C35 1.849(3) . ?
P36 C39 1.816(3) . ?
P36 C37 1.821(3) . ?
P36 C38 1.841(3) . ?
P40 C43 1.821(4) . ?
P40 C42 1.827(4) . ?
P40 C41 1.846(3) . ?
