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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/7/13/06/7130635.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_7130635
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                 99.8760(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.6040(2)
_cell_length_b                   16.8168(2)
_cell_length_c                   17.4073(2)
_cell_measurement_reflns_used    5304
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      72.9940
_cell_measurement_theta_min      3.6590
_cell_volume                     4211.75(9)
_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  0.0357
_diffrn_reflns_av_unetI/netI     0.0527
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14131
_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         73.458
_diffrn_reflns_theta_min         3.681
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.362
_exptl_absorpt_correction_T_max  0.752
_exptl_absorpt_correction_T_min  0.437
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015) 
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    1.189
_exptl_crystal_description       plates
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.341
_exptl_crystal_size_mid          0.229
_exptl_crystal_size_min          0.091
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         8033
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0385
_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)+(0.0415P)²+0.2557P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0893
_refine_ls_wR_factor_ref         0.0968
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6502
_reflns_number_total             8033
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc04498f6.cif
_cod_data_source_block           6
_cod_original_cell_volume        4211.74(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7130635
_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 0.75175(2) 0.63392(2) 0.68018(2) 0.02027(9) Uani 1 1 d . . . . .
Al1 Al 0.75891(4) 0.49958(4) 0.71572(3) 0.02035(13) Uani 1 1 d . . . . .
H1A H 0.7485(18) 0.6010(16) 0.7574(15) 0.030(7) Uiso 1 1 d . . . . .
H1B H 0.831(2) 0.5761(17) 0.6736(16) 0.042(8) Uiso 1 1 d . . . . .
H1C H 0.6845(18) 0.5708(16) 0.6487(15) 0.031(7) Uiso 1 1 d . . . . .
N1 N 0.69050(13) 0.44762(11) 0.78095(10) 0.0249(4) Uani 1 1 d . . . . .
C1 C 0.74477(17) 0.37800(14) 0.81523(13) 0.0276(5) Uani 1 1 d . . . . .
C2 C 0.75565(17) 0.31813(14) 0.75183(14) 0.0299(5) Uani 1 1 d . . . . .
H2A H 0.752957 0.263456 0.764981 0.036 Uiso 1 1 calc R U . . .
C3 C 0.76885(17) 0.33534(14) 0.67820(14) 0.0292(5) Uani 1 1 d . . . . .
N3 N 0.77363(13) 0.41165(11) 0.64961(11) 0.0252(4) Uani 1 1 d . . . . .
C4 C 0.69797(19) 0.33600(15) 0.87627(15) 0.0361(6) Uani 1 1 d . . . . .
H4A H 0.728036 0.284503 0.889355 0.054 Uiso 1 1 calc R U . . .
H4B H 0.632016 0.327690 0.855219 0.054 Uiso 1 1 calc R U . . .
H4C H 0.703892 0.368929 0.923316 0.054 Uiso 1 1 calc R U . . .
C5 C 0.7801(2) 0.26623(16) 0.62475(17) 0.0438(7) Uani 1 1 d . . . . .
H5A H 0.733091 0.269934 0.577411 0.066 Uiso 1 1 calc R U . . .
H5B H 0.772263 0.216097 0.651594 0.066 Uiso 1 1 calc R U . . .
H5C H 0.842244 0.267942 0.610696 0.066 Uiso 1 1 calc R U . . .
C6 C 0.61901(16) 0.47942(13) 0.81788(13) 0.0261(5) Uani 1 1 d . . . . .
C7 C 0.52560(17) 0.47019(15) 0.78159(14) 0.0323(5) Uani 1 1 d . . . . .
C8 C 0.45453(19) 0.50435(17) 0.81506(17) 0.0417(7) Uani 1 1 d . . . . .
H8A H 0.391995 0.497987 0.789664 0.050 Uiso 1 1 calc R U . . .
C9 C 0.4722(2) 0.54703(18) 0.88376(17) 0.0453(7) Uani 1 1 d . . . . .
C10 C 0.5636(2) 0.55464(17) 0.91981(16) 0.0411(6) Uani 1 1 d . . . . .
H10A H 0.577042 0.582976 0.967637 0.049 Uiso 1 1 calc R U . . .
C11 C 0.63718(19) 0.52215(15) 0.88842(14) 0.0327(5) Uani 1 1 d . . . . .
C12 C 0.50221(19) 0.42627(18) 0.70567(16) 0.0397(6) Uani 1 1 d . . . . .
H12A H 0.514567 0.460525 0.663065 0.060 Uiso 1 1 calc R U . . .
H12B H 0.436346 0.411425 0.696778 0.060 Uiso 1 1 calc R U . . .
H12C H 0.540450 0.378185 0.707614 0.060 Uiso 1 1 calc R U . . .
C13 C 0.3948(3) 0.5864(2) 0.9180(2) 0.0706(12) Uani 1 1 d . . . . .
H13A H 0.411669 0.587985 0.974901 0.106 Uiso 1 1 calc R U . . .
H13B H 0.337207 0.555932 0.903315 0.106 Uiso 1 1 calc R U . . .
H13C H 0.385401 0.640714 0.897734 0.106 Uiso 1 1 calc R U . . .
C14 C 0.73530(19) 0.53601(16) 0.92896(14) 0.0366(6) Uani 1 1 d . . . . .
H14A H 0.764973 0.484830 0.944331 0.055 Uiso 1 1 calc R U . . .
H14B H 0.734795 0.568738 0.975469 0.055 Uiso 1 1 calc R U . . .
H14C H 0.770108 0.563501 0.893519 0.055 Uiso 1 1 calc R U . . .
C15 C 0.78553(17) 0.41840(14) 0.56983(13) 0.0264(5) Uani 1 1 d . . . . .
C16 C 0.87479(16) 0.41923(14) 0.55002(13) 0.0271(5) Uani 1 1 d . . . . .
C17 C 0.88448(17) 0.42299(15) 0.47193(14) 0.0313(5) Uani 1 1 d . . . . .
H17A H 0.945127 0.422857 0.459072 0.038 Uiso 1 1 calc R U . . .
C18 C 0.80802(18) 0.42695(16) 0.41216(14) 0.0341(6) Uani 1 1 d . . . . .
C19 C 0.72011(19) 0.42741(17) 0.43273(14) 0.0374(6) Uani 1 1 d . . . . .
H19A H 0.667081 0.431209 0.392794 0.045 Uiso 1 1 calc R U . . .
C20 C 0.70740(18) 0.42247(17) 0.51029(14) 0.0344(6) Uani 1 1 d . . . . .
C21 C 0.95933(18) 0.41750(18) 0.61299(15) 0.0383(6) Uani 1 1 d . . . . .
H21A H 0.964077 0.467829 0.641789 0.057 Uiso 1 1 calc R U . . .
H21B H 1.015019 0.410095 0.589385 0.057 Uiso 1 1 calc R U . . .
H21C H 0.953980 0.373468 0.648827 0.057 Uiso 1 1 calc R U . . .
C22 C 0.8188(2) 0.4327(2) 0.32741(15) 0.0486(7) Uani 1 1 d . . . . .
H22A H 0.845538 0.484499 0.317852 0.073 Uiso 1 1 calc R U . . .
H22B H 0.757869 0.427068 0.294148 0.073 Uiso 1 1 calc R U . . .
H22C H 0.860153 0.390283 0.315342 0.073 Uiso 1 1 calc R U . . .
C23 C 0.61114(18) 0.4210(2) 0.53002(16) 0.0476(8) Uani 1 1 d . . . . .
H23A H 0.598046 0.367920 0.548630 0.071 Uiso 1 1 calc R U . . .
H23B H 0.565758 0.433952 0.483400 0.071 Uiso 1 1 calc R U . . .
H23C H 0.606861 0.460266 0.570872 0.071 Uiso 1 1 calc R U . . .
C24 C 0.84639(17) 0.40623(13) 0.84305(12) 0.0258(5) Uani 1 1 d . . . . .
N25 N 0.86843(13) 0.46629(11) 0.79748(10) 0.0245(4) Uani 1 1 d . . . . .
C26 C 0.95355(16) 0.49805(14) 0.80829(13) 0.0259(5) Uani 1 1 d . . . . .
H26A H 0.966655 0.537888 0.773027 0.031 Uiso 1 1 calc R U . . .
C27 C 1.02338(17) 0.47568(16) 0.86831(14) 0.0327(5) Uani 1 1 d . . . . .
C28 C 1.00160(18) 0.41406(16) 0.91500(14) 0.0357(6) Uani 1 1 d . . . . .
H28A H 1.047397 0.397175 0.957361 0.043 Uiso 1 1 calc R U . . .
C29 C 0.91611(18) 0.37593(15) 0.90275(13) 0.0321(5) Uani 1 1 d . . . . .
C30 C 1.1161(2) 0.51731(19) 0.88085(17) 0.0462(7) Uani 1 1 d . . . . .
H30A H 1.126627 0.542893 0.932200 0.069 Uiso 1 1 calc R U . . .
H30B H 1.116426 0.557683 0.840306 0.069 Uiso 1 1 calc R U . . .
H30C H 1.165431 0.478452 0.878221 0.069 Uiso 1 1 calc R U . . .
C31 C 0.9024(2) 0.30567(18) 0.95320(17) 0.0473(7) Uani 1 1 d . . . . .
H31A H 0.854890 0.318436 0.984795 0.071 Uiso 1 1 calc R U . . .
H31B H 0.961073 0.293233 0.987552 0.071 Uiso 1 1 calc R U . . .
H31C H 0.882227 0.259634 0.920068 0.071 Uiso 1 1 calc R U . . .
P32 P 0.85814(4) 0.71625(4) 0.73540(3) 0.02830(13) Uani 1 1 d . . . . .
C33 C 0.96983(19) 0.71515(18) 0.70136(17) 0.0440(7) Uani 1 1 d . . . . .
H33A H 0.995155 0.661052 0.705338 0.066 Uiso 1 1 calc R U . . .
H33B H 1.013223 0.751115 0.733602 0.066 Uiso 1 1 calc R U . . .
H33C H 0.960973 0.732687 0.646899 0.066 Uiso 1 1 calc R U . . .
C34 C 0.8983(2) 0.70306(16) 0.84073(14) 0.0392(6) Uani 1 1 d . . . . .
H34A H 0.845968 0.710411 0.868481 0.059 Uiso 1 1 calc R U . . .
H34B H 0.946700 0.742349 0.859139 0.059 Uiso 1 1 calc R U . . .
H34C H 0.923766 0.649385 0.850666 0.059 Uiso 1 1 calc R U . . .
C35 C 0.8391(2) 0.82459(16) 0.73597(17) 0.0427(6) Uani 1 1 d . . . . .
H35A H 0.824755 0.844093 0.682198 0.064 Uiso 1 1 calc R U . . .
H35B H 0.895406 0.850858 0.763070 0.064 Uiso 1 1 calc R U . . .
H35C H 0.787068 0.836424 0.762954 0.064 Uiso 1 1 calc R U . . .
P36 P 0.62963(4) 0.70076(3) 0.70035(3) 0.02532(13) Uani 1 1 d . . . . .
C37 C 0.6266(2) 0.72727(17) 0.80209(14) 0.0401(6) Uani 1 1 d . . . . .
H37A H 0.631621 0.678926 0.833974 0.060 Uiso 1 1 calc R U . . .
H37B H 0.567854 0.754230 0.805261 0.060 Uiso 1 1 calc R U . . .
H37C H 0.678631 0.762813 0.821386 0.060 Uiso 1 1 calc R U . . .
C38 C 0.59546(19) 0.79656(15) 0.65252(15) 0.0359(6) Uani 1 1 d . . . . .
H38A H 0.647067 0.834328 0.664270 0.054 Uiso 1 1 calc R U . . .
H38B H 0.541106 0.817619 0.671854 0.054 Uiso 1 1 calc R U . . .
H38C H 0.580028 0.788683 0.595996 0.054 Uiso 1 1 calc R U . . .
C39 C 0.51824(19) 0.65017(17) 0.67606(17) 0.0415(6) Uani 1 1 d . . . . .
H39A H 0.505972 0.637868 0.620204 0.062 Uiso 1 1 calc R U . . .
H39B H 0.468892 0.684681 0.688811 0.062 Uiso 1 1 calc R U . . .
H39C H 0.519895 0.600738 0.706069 0.062 Uiso 1 1 calc R U . . .
P40 P 0.74870(4) 0.66859(4) 0.55893(3) 0.02627(13) Uani 1 1 d . . . . .
C41 C 0.7642(2) 0.77285(16) 0.53163(15) 0.0379(6) Uani 1 1 d . . . . .
H41A H 0.719543 0.806438 0.552681 0.057 Uiso 1 1 calc R U . . .
H41B H 0.753734 0.777560 0.474685 0.057 Uiso 1 1 calc R U . . .
H41C H 0.827557 0.790068 0.553006 0.057 Uiso 1 1 calc R U . . .
C42 C 0.6421(2) 0.64540(18) 0.49081(14) 0.0412(6) Uani 1 1 d . . . . .
H42A H 0.629714 0.588199 0.492261 0.062 Uiso 1 1 calc R U . . .
H42B H 0.649634 0.660723 0.437926 0.062 Uiso 1 1 calc R U . . .
H42C H 0.590021 0.674844 0.505756 0.062 Uiso 1 1 calc R U . . .
C43 C 0.8355(2) 0.62462(17) 0.50765(16) 0.0425(7) Uani 1 1 d . . . . .
H43A H 0.897852 0.639898 0.533865 0.064 Uiso 1 1 calc R U . . .
H43B H 0.825550 0.643808 0.453700 0.064 Uiso 1 1 calc R U . . .
H43C H 0.829722 0.566563 0.507885 0.064 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 98.73(3) . . ?
P32 Fe1 P36 98.17(3) . . ?
P40 Fe1 P36 97.82(3) . . ?
P32 Fe1 Al1 120.07(3) . . ?
P40 Fe1 Al1 120.40(3) . . ?
P36 Fe1 Al1 117.03(3) . . ?
N1 Al1 N3 97.61(9) . . ?
N1 Al1 N25 83.29(8) . . ?
N3 Al1 N25 93.01(8) . . ?
N1 Al1 Fe1 127.76(7) . . ?
N3 Al1 Fe1 126.39(6) . . ?
N25 Al1 Fe1 116.48(6) . . ?
C6 N1 C1 119.94(17) . . ?
C6 N1 Al1 127.91(15) . . ?
C1 N1 Al1 108.18(14) . . ?
N1 C1 C2 110.24(19) . . ?
N1 C1 C4 111.88(19) . . ?
C2 C1 C4 108.2(2) . . ?
N1 C1 C24 107.48(18) . . ?
C2 C1 C24 102.42(18) . . ?
C4 C1 C24 116.2(2) . . ?
C3 C2 C1 126.3(2) . . ?
C2 C3 N3 124.1(2) . . ?
C2 C3 C5 117.6(2) . . ?
N3 C3 C5 118.3(2) . . ?
C3 N3 C15 116.37(19) . . ?
C3 N3 Al1 118.97(15) . . ?
C15 N3 Al1 124.60(15) . . ?
C11 C6 C7 118.0(2) . . ?
C11 C6 N1 122.9(2) . . ?
C7 C6 N1 119.0(2) . . ?
C8 C7 C6 119.9(3) . . ?
C8 C7 C12 119.7(2) . . ?
C6 C7 C12 120.3(2) . . ?
C9 C8 C7 122.2(3) . . ?
C8 C9 C10 117.6(2) . . ?
C8 C9 C13 121.7(3) . . ?
C10 C9 C13 120.6(3) . . ?
C9 C10 C11 122.3(3) . . ?
C10 C11 C6 119.9(3) . . ?
C10 C11 C14 119.4(2) . . ?
C6 C11 C14 120.7(2) . . ?
C16 C15 C20 119.3(2) . . ?
C16 C15 N3 120.7(2) . . ?
C20 C15 N3 120.0(2) . . ?
C17 C16 C15 119.6(2) . . ?
C17 C16 C21 120.3(2) . . ?
C15 C16 C21 120.1(2) . . ?
C18 C17 C16 122.0(2) . . ?
C19 C18 C17 117.8(2) . . ?
C19 C18 C22 120.4(2) . . ?
C17 C18 C22 121.8(2) . . ?
C18 C19 C20 122.0(2) . . ?
C19 C20 C15 119.3(2) . . ?
C19 C20 C23 120.4(2) . . ?
C15 C20 C23 120.2(2) . . ?
N25 C24 C29 118.9(2) . . ?
N25 C24 C1 110.79(19) . . ?
C29 C24 C1 130.2(2) . . ?
C26 N25 C24 121.6(2) . . ?
C26 N25 Al1 126.22(15) . . ?
C24 N25 Al1 112.21(16) . . ?
N25 C26 C27 123.1(2) . . ?
C26 C27 C28 115.7(2) . . ?
C26 C27 C30 120.8(2) . . ?
C28 C27 C30 123.6(2) . . ?
C29 C28 C27 123.1(2) . . ?
C28 C29 C24 117.4(2) . . ?
C28 C29 C31 118.6(2) . . ?
C24 C29 C31 123.9(3) . . ?
C33 P32 C34 99.89(14) . . ?
C33 P32 C35 98.94(14) . . ?
C34 P32 C35 97.84(13) . . ?
C33 P32 Fe1 117.33(10) . . ?
C34 P32 Fe1 116.40(9) . . ?
C35 P32 Fe1 122.27(10) . . ?
C39 P36 C37 99.74(14) . . ?
C39 P36 C38 98.14(13) . . ?
C37 P36 C38 100.03(12) . . ?
C39 P36 Fe1 116.32(9) . . ?
C37 P36 Fe1 115.82(9) . . ?
C38 P36 Fe1 122.82(9) . . ?
C43 P40 C42 100.45(14) . . ?
C43 P40 C41 97.64(12) . . ?
C42 P40 C41 99.46(13) . . ?
C43 P40 Fe1 117.61(9) . . ?
C42 P40 Fe1 116.35(9) . . ?
C41 P40 Fe1 121.40(9) . . ?
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 2.1777(7) . ?
Fe1 P40 2.1827(6) . ?
Fe1 P36 2.1868(7) . ?
Fe1 Al1 2.3400(7) . ?
Al1 N1 1.8547(18) . ?
Al1 N3 1.9083(19) . ?
Al1 N25 2.029(2) . ?
N1 C6 1.421(3) . ?
N1 C1 1.481(3) . ?
C1 C2 1.522(3) . ?
C1 C4 1.531(3) . ?
C1 C24 1.554(3) . ?
C2 C3 1.360(3) . ?
C3 N3 1.382(3) . ?
C3 C5 1.515(3) . ?
N3 C15 1.433(3) . ?
C6 C11 1.408(3) . ?
C6 C7 1.410(3) . ?
C7 C8 1.398(4) . ?
C7 C12 1.501(4) . ?
C8 C9 1.381(4) . ?
C9 C10 1.381(4) . ?
C9 C13 1.517(4) . ?
C10 C11 1.397(4) . ?
C11 C14 1.503(4) . ?
C15 C16 1.405(3) . ?
C15 C20 1.405(3) . ?
C16 C17 1.392(3) . ?
C16 C21 1.504(3) . ?
C17 C18 1.391(4) . ?
C18 C19 1.391(4) . ?
C18 C22 1.514(3) . ?
C19 C20 1.396(3) . ?
C20 C23 1.503(4) . ?
C24 N25 1.357(3) . ?
C24 C29 1.419(3) . ?
N25 C26 1.336(3) . ?
C26 C27 1.381(3) . ?
C27 C28 1.387(4) . ?
C27 C30 1.506(4) . ?
C28 C29 1.387(4) . ?
C29 C31 1.506(4) . ?
P32 C33 1.828(3) . ?
P32 C34 1.840(3) . ?
P32 C35 1.843(3) . ?
P36 C39 1.820(3) . ?
P36 C37 1.834(2) . ?
P36 C38 1.843(3) . ?
P40 C43 1.828(3) . ?
P40 C42 1.829(3) . ?
P40 C41 1.841(3) . ?
