# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_6
_database_code_depnum_ccdc_archive 'CCDC 2195829'
loop_
_audit_author_name
_audit_author_address
'Andrew White'
;Imperial College London
United Kingdom
;
_audit_update_record             
;
2022-08-09 deposited with the CCDC.	2022-08-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H67 Al Fe N3 P3'
_chemical_formula_sum            'C39 H67 Al Fe N3 P3'
_chemical_formula_weight         753.69

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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'

_cell_length_a                   14.6040(2)
_cell_length_b                   16.8168(2)
_cell_length_c                   17.4073(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.8760(12)
_cell_angle_gamma                90
_cell_volume                     4211.74(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5304
_cell_measurement_theta_min      3.6590
_cell_measurement_theta_max      72.9940

_exptl_crystal_description       plates
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_F_000             1624
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.341
_exptl_crystal_size_mid          0.229
_exptl_crystal_size_min          0.091
_exptl_absorpt_coefficient_mu    4.362
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.437
_exptl_absorpt_correction_T_max  0.752
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_diffrn_measurement_device_type  'Agilent Xcalibur PX Ultra A'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 10.4115
_diffrn_reflns_number            14131
_diffrn_reflns_av_unetI/netI     0.0527
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.681
_diffrn_reflns_theta_max         73.458
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             8033
_reflns_number_gt                6502
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'CrysAlisPro, Rigaku OD'
_computing_cell_refinement       'CrysAlisPro, Rigaku OD'
_computing_data_reduction        'CrysAlisPro, Rigaku OD'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2017)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0415P)²+0.2557P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8033
_refine_ls_number_parameters     455
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0385
_refine_ls_wR_factor_ref         0.0968
_refine_ls_wR_factor_gt          0.0893
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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) . ?

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) . . ?

_refine_diff_density_max         0.349
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.052


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_S1
_database_code_depnum_ccdc_archive 'CCDC 2195834'
loop_
_audit_author_name
_audit_author_address
'Andrew White'
;Imperial College London
United Kingdom
;
_audit_update_record             
;
2022-08-09 deposited with the CCDC.	2022-08-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H66 Al Fe N4 P3, 0.5(C4 H10 O)'
_chemical_formula_sum            'C39 H71 Al Fe N4 O0.50 P3'
_chemical_formula_weight         779.73

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'
O O 0.0492 0.0322 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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'

_cell_length_a                   22.1904(4)
_cell_length_b                   11.6107(2)
_cell_length_c                   17.3595(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.656(2)
_cell_angle_gamma                90
_cell_volume                     4346.20(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4663
_cell_measurement_theta_min      4.3230
_cell_measurement_theta_max      73.2550

_exptl_crystal_description       plates
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_F_000             1684
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.337
_exptl_crystal_size_mid          0.228
_exptl_crystal_size_min          0.074
_exptl_absorpt_coefficient_mu    4.257
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.410
_exptl_absorpt_correction_T_max  0.750
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_diffrn_measurement_device_type  'Agilent Xcalibur PX Ultra A'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 10.4115
_diffrn_reflns_number            16408
_diffrn_reflns_av_unetI/netI     0.0980
_diffrn_reflns_av_R_equivalents  0.0919
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         4.100
_diffrn_reflns_theta_max         73.654
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             16408
_reflns_number_gt                9959
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. Completness statistics refer to single and 
 composite reflections containing twin component 1 only. 
;

_computing_data_collection       'CrysAlisPro, Rigaku OD'
_computing_cell_refinement       'CrysAlisPro, Rigaku OD'
_computing_data_reduction        'CrysAlisPro, Rigaku OD'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2017)'
_refine_special_details          'Refined as a 2-component twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0964P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16408
_refine_ls_number_parameters     487
_refine_ls_number_restraints     23
_refine_ls_R_factor_all          0.0986
_refine_ls_R_factor_gt           0.0623
_refine_ls_wR_factor_ref         0.1749
_refine_ls_wR_factor_gt          0.1606
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_restrained_S_all      0.942
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.18193(3) 0.52071(6) 0.40448(4) 0.02059(17) Uani 1 1 d . . . . .
Al1 Al 0.26975(5) 0.39952(10) 0.44632(7) 0.0194(3) Uani 1 1 d . . . . .
H1A H 0.200(2) 0.424(5) 0.356(3) 0.029(13) Uiso 1 1 d . . . . .
H1B H 0.198(2) 0.435(4) 0.475(3) 0.021(12) Uiso 1 1 d . . . . .
H1C H 0.248(2) 0.544(4) 0.421(2) 0.012(10) Uiso 1 1 d . . . . .
N1 N 0.34204(16) 0.4362(3) 0.52118(19) 0.0214(7) Uani 1 1 d . . . . .
C1 C 0.39423(19) 0.3542(4) 0.5280(2) 0.0237(9) Uani 1 1 d . . . . .
C2 C 0.3728(2) 0.2300(4) 0.5325(3) 0.0265(9) Uani 1 1 d . . . . .
H2A H 0.404892 0.177272 0.554959 0.032 Uiso 1 1 calc R U . . .
C3 C 0.3157(2) 0.1825(4) 0.5098(3) 0.0256(9) Uani 1 1 d . . . . .
N3 N 0.26254(17) 0.2417(3) 0.4732(2) 0.0241(7) Uani 1 1 d . . . . .
C4 C 0.4483(2) 0.3746(4) 0.6009(3) 0.0283(9) Uani 1 1 d . . . . .
H4A H 0.465128 0.452112 0.598227 0.042 Uiso 1 1 calc R U . . .
H4B H 0.480905 0.317452 0.601394 0.042 Uiso 1 1 calc R U . . .
H4C H 0.433210 0.367067 0.649349 0.042 Uiso 1 1 calc R U . . .
C5 C 0.3099(2) 0.0550(4) 0.5250(3) 0.0383(11) Uani 1 1 d . . . . .
H5A H 0.281504 0.043566 0.559831 0.057 Uiso 1 1 calc R U . . .
H5B H 0.350751 0.023646 0.550356 0.057 Uiso 1 1 calc R U . . .
H5C H 0.293628 0.015272 0.474530 0.057 Uiso 1 1 calc R U . . .
C6 C 0.35495(18) 0.5386(4) 0.5677(2) 0.0218(8) Uani 1 1 d . . . . .
C7 C 0.3463(2) 0.5406(4) 0.6457(3) 0.0258(9) Uani 1 1 d . . . . .
C8 C 0.3603(2) 0.6395(4) 0.6923(3) 0.0313(10) Uani 1 1 d . . . . .
H8A H 0.354811 0.638497 0.744927 0.038 Uiso 1 1 calc R U . . .
C9 C 0.3818(2) 0.7390(4) 0.6639(3) 0.0307(10) Uani 1 1 d . . . . .
C10 C 0.3894(2) 0.7379(4) 0.5871(3) 0.0305(10) Uani 1 1 d . . . . .
H10A H 0.404063 0.805442 0.566651 0.037 Uiso 1 1 calc R U . . .
C11 C 0.3762(2) 0.6405(4) 0.5386(3) 0.0254(9) Uani 1 1 d . . . . .
C12 C 0.3231(3) 0.4347(4) 0.6805(3) 0.0350(11) Uani 1 1 d . . . . .
H12A H 0.355991 0.404605 0.723691 0.053 Uiso 1 1 calc R U . . .
H12B H 0.311187 0.375850 0.639238 0.053 Uiso 1 1 calc R U . . .
H12C H 0.286975 0.455214 0.701042 0.053 Uiso 1 1 calc R U . . .
C13 C 0.3973(3) 0.8451(5) 0.7156(4) 0.0451(13) Uani 1 1 d . . . . .
H13A H 0.364774 0.903085 0.698700 0.068 Uiso 1 1 calc R U . . .
H13B H 0.437158 0.876623 0.710490 0.068 Uiso 1 1 calc R U . . .
H13C H 0.400022 0.824286 0.771014 0.068 Uiso 1 1 calc R U . . .
C14 C 0.3854(2) 0.6497(4) 0.4555(3) 0.0339(10) Uani 1 1 d . . . . .
H14A H 0.374051 0.727373 0.434924 0.051 Uiso 1 1 calc R U . . .
H14B H 0.359047 0.593051 0.421449 0.051 Uiso 1 1 calc R U . . .
H14C H 0.428932 0.634835 0.456032 0.051 Uiso 1 1 calc R U . . .
C15 C 0.2059(2) 0.1778(4) 0.4568(3) 0.0239(9) Uani 1 1 d . . . . .
C16 C 0.1860(2) 0.1163(4) 0.3856(3) 0.0294(10) Uani 1 1 d . . . . .
C17 C 0.1299(2) 0.0570(4) 0.3705(3) 0.0303(10) Uani 1 1 d . . . . .
H17A H 0.116919 0.016116 0.322069 0.036 Uiso 1 1 calc R U . . .
C18 C 0.0924(2) 0.0558(4) 0.4237(3) 0.0313(10) Uani 1 1 d . . . . .
C19 C 0.1134(2) 0.1121(4) 0.4959(3) 0.0304(10) Uani 1 1 d . . . . .
H19A H 0.089279 0.108917 0.534415 0.036 Uiso 1 1 calc R U . . .
C20 C 0.1696(2) 0.1736(4) 0.5127(3) 0.0270(9) Uani 1 1 d . . . . .
C21 C 0.2243(3) 0.1134(5) 0.3245(3) 0.0441(13) Uani 1 1 d . . . . .
H21A H 0.215780 0.041982 0.293800 0.066 Uiso 1 1 calc R U . . .
H21B H 0.268408 0.116782 0.351180 0.066 Uiso 1 1 calc R U . . .
H21C H 0.213556 0.179607 0.288905 0.066 Uiso 1 1 calc R U . . .
C22 C 0.0295(2) -0.0005(5) 0.4041(3) 0.0419(12) Uani 1 1 d . . . . .
H22A H -0.002735 0.058915 0.395419 0.063 Uiso 1 1 calc R U . . .
H22B H 0.025310 -0.050176 0.448167 0.063 Uiso 1 1 calc R U . . .
H22C H 0.025057 -0.046960 0.355928 0.063 Uiso 1 1 calc R U . . .
C23 C 0.1901(2) 0.2353(5) 0.5910(3) 0.0358(11) Uani 1 1 d . . . . .
H23A H 0.189240 0.318637 0.581837 0.054 Uiso 1 1 calc R U . . .
H23B H 0.232403 0.211491 0.616961 0.054 Uiso 1 1 calc R U . . .
H23C H 0.162052 0.215865 0.624946 0.054 Uiso 1 1 calc R U . . .
C24 C 0.4243(2) 0.3644(4) 0.4555(2) 0.0265(9) Uani 1 1 d . . . . .
H24A H 0.447945 0.437378 0.459963 0.032 Uiso 1 1 calc R U . . .
H24B H 0.454199 0.300387 0.457788 0.032 Uiso 1 1 calc R U . . .
C25 C 0.3788(2) 0.3615(4) 0.3763(2) 0.0233(8) Uani 1 1 d . . . . .
N26 N 0.31816(17) 0.3740(3) 0.3624(2) 0.0230(7) Uani 1 1 d . . . . .
C27 C 0.2956(2) 0.3682(4) 0.2809(2) 0.0260(9) Uani 1 1 d . . . . .
H27A H 0.253213 0.373715 0.253634 0.031 Uiso 1 1 calc R U . . .
C28 C 0.3438(2) 0.3535(4) 0.2466(3) 0.0282(9) Uani 1 1 d . . . . .
H28A H 0.341700 0.347096 0.191437 0.034 Uiso 1 1 calc R U . . .
N29 N 0.39639(18) 0.3496(3) 0.3068(2) 0.0275(8) Uani 1 1 d . . . . .
C30 C 0.4593(2) 0.3373(5) 0.2972(3) 0.0397(12) Uani 1 1 d . . . . .
H30A H 0.478116 0.413642 0.297233 0.059 Uiso 1 1 calc R U . . .
H30B H 0.458505 0.298512 0.246867 0.059 Uiso 1 1 calc R U . . .
H30C H 0.483643 0.291501 0.341065 0.059 Uiso 1 1 calc R U . . .
P31 P 0.17584(5) 0.62622(11) 0.29946(7) 0.0288(3) Uani 1 1 d . . . . .
C32 C 0.2489(3) 0.6845(6) 0.2861(4) 0.0483(14) Uani 1 1 d . . . . .
H32A H 0.265660 0.739034 0.328882 0.072 Uiso 1 1 calc R U . . .
H32B H 0.241825 0.724273 0.234945 0.072 Uiso 1 1 calc R U . . .
H32C H 0.278534 0.621571 0.287265 0.072 Uiso 1 1 calc R U . . .
C33 C 0.1291(3) 0.7581(5) 0.2838(4) 0.0469(13) Uani 1 1 d . . . . .
H33A H 0.085703 0.739003 0.281399 0.070 Uiso 1 1 calc R U . . .
H33B H 0.132272 0.794292 0.233931 0.070 Uiso 1 1 calc R U . . .
H33C H 0.144446 0.811502 0.327813 0.070 Uiso 1 1 calc R U . . .
C34 C 0.1475(3) 0.5597(5) 0.2017(3) 0.0431(13) Uani 1 1 d . . . . .
H34A H 0.174170 0.494445 0.196190 0.065 Uiso 1 1 calc R U . . .
H34B H 0.148357 0.616649 0.160296 0.065 Uiso 1 1 calc R U . . .
H34C H 0.104926 0.532617 0.196478 0.065 Uiso 1 1 calc R U . . .
P35 P 0.17010(6) 0.65378(10) 0.48817(7) 0.0294(3) Uani 1 1 d . . . . .
C36 C 0.2222(3) 0.7776(5) 0.5017(4) 0.0493(14) Uani 1 1 d . . . . .
H36A H 0.215782 0.820736 0.451891 0.074 Uiso 1 1 calc R U . . .
H36B H 0.265276 0.750901 0.517199 0.074 Uiso 1 1 calc R U . . .
H36C H 0.213549 0.827645 0.543248 0.074 Uiso 1 1 calc R U . . .
C37 C 0.0967(2) 0.7314(5) 0.4798(3) 0.0391(11) Uani 1 1 d . . . . .
H37A H 0.101272 0.786814 0.523313 0.059 Uiso 1 1 calc R U . . .
H37B H 0.063811 0.676350 0.482435 0.059 Uiso 1 1 calc R U . . .
H37C H 0.085980 0.772387 0.429006 0.059 Uiso 1 1 calc R U . . .
C38 C 0.1819(3) 0.6055(6) 0.5913(3) 0.0505(15) Uani 1 1 d . . . . .
H38A H 0.171050 0.667895 0.623565 0.076 Uiso 1 1 calc R U . . .
H38B H 0.225528 0.584278 0.611871 0.076 Uiso 1 1 calc R U . . .
H38C H 0.155567 0.538483 0.593658 0.076 Uiso 1 1 calc R U . . .
P39 P 0.08695(5) 0.45584(10) 0.37466(7) 0.0294(3) Uani 1 1 d . . . . .
C40 C 0.0205(2) 0.5457(5) 0.3257(4) 0.0426(12) Uani 1 1 d . . . . .
H40A H 0.018518 0.614151 0.358041 0.064 Uiso 1 1 calc R U . . .
H40B H -0.017943 0.501352 0.319549 0.064 Uiso 1 1 calc R U . . .
H40C H 0.025474 0.569458 0.273363 0.064 Uiso 1 1 calc R U . . .
C41 C 0.0554(2) 0.4016(5) 0.4559(4) 0.0465(14) Uani 1 1 d . . . . .
H41A H 0.081615 0.338868 0.482897 0.070 Uiso 1 1 calc R U . . .
H41B H 0.013214 0.372867 0.434639 0.070 Uiso 1 1 calc R U . . .
H41C H 0.054442 0.463984 0.493578 0.070 Uiso 1 1 calc R U . . .
C42 C 0.0716(2) 0.3327(5) 0.3075(4) 0.0462(13) Uani 1 1 d . . . . .
H42A H 0.080213 0.353952 0.256489 0.069 Uiso 1 1 calc R U . . .
H42B H 0.028061 0.309824 0.299323 0.069 Uiso 1 1 calc R U . . .
H42C H 0.098360 0.268256 0.330560 0.069 Uiso 1 1 calc R U . . .
O50 O 0.5273(13) 0.038(3) 0.4996(14) 0.080(7) Uiso 0.301(13) 1 d D U P A -1
C51 C 0.5607(13) 0.008(3) 0.5769(14) 0.068(7) Uiso 0.301(13) 1 d D U P A -1
H51A H 0.597281 0.058890 0.592356 0.082 Uiso 0.301(13) 1 calc R U P A -1
H51B H 0.576111 -0.072075 0.575730 0.082 Uiso 0.301(13) 1 calc R U P A -1
C52 C 0.5244(12) 0.015(3) 0.6385(14) 0.062(7) Uiso 0.301(13) 1 d D U P A -1
H52A H 0.550725 -0.006944 0.689975 0.094 Uiso 0.301(13) 1 calc R U P A -1
H52B H 0.509890 0.094566 0.641374 0.094 Uiso 0.301(13) 1 calc R U P A -1
H52C H 0.488683 -0.036626 0.624719 0.094 Uiso 0.301(13) 1 calc R U P A -1
C53 C 0.4760(19) -0.026(4) 0.471(2) 0.081(9) Uiso 0.301(13) 1 d D U P A -1
H53A H 0.441336 0.006951 0.491042 0.097 Uiso 0.301(13) 1 calc R U P A -1
H53B H 0.483560 -0.104814 0.492446 0.097 Uiso 0.301(13) 1 calc R U P A -1
C54 C 0.457(2) -0.032(4) 0.384(2) 0.108(12) Uiso 0.301(13) 1 d D U P A -1
H54A H 0.419444 -0.079851 0.368020 0.162 Uiso 0.301(13) 1 calc R U P A -1
H54B H 0.447942 0.045474 0.361813 0.162 Uiso 0.301(13) 1 calc R U P A -1
H54C H 0.490244 -0.066496 0.363219 0.162 Uiso 0.301(13) 1 calc R U P A -1
O50' O 0.508(2) 0.059(3) 0.499(2) 0.087(11) Uiso 0.199(13) 1 d D U P A -2
C51' C 0.5078(19) -0.014(6) 0.564(3) 0.097(14) Uiso 0.199(13) 1 d D U P A -2
H51C H 0.491032 -0.090091 0.544880 0.117 Uiso 0.199(13) 1 calc R U P A -2
H51D H 0.480477 0.019776 0.596088 0.117 Uiso 0.199(13) 1 calc R U P A -2
C52' C 0.5706(17) -0.027(4) 0.614(2) 0.060(9) Uiso 0.199(13) 1 d D U P A -2
H52D H 0.569656 -0.077022 0.658754 0.090 Uiso 0.199(13) 1 calc R U P A -2
H52E H 0.597370 -0.060598 0.582307 0.090 Uiso 0.199(13) 1 calc R U P A -2
H52F H 0.586835 0.049064 0.633419 0.090 Uiso 0.199(13) 1 calc R U P A -2
C53' C 0.475(4) -0.018(4) 0.441(3) 0.095(14) Uiso 0.199(13) 1 d D U P A -2
H53C H 0.440203 -0.053360 0.459452 0.114 Uiso 0.199(13) 1 calc R U P A -2
H53D H 0.502352 -0.080060 0.430387 0.114 Uiso 0.199(13) 1 calc R U P A -2
C54' C 0.451(3) 0.048(5) 0.369(3) 0.088(14) Uiso 0.199(13) 1 d D U P A -2
H54D H 0.427255 -0.003044 0.327456 0.131 Uiso 0.199(13) 1 calc R U P A -2
H54E H 0.423352 0.109112 0.379645 0.131 Uiso 0.199(13) 1 calc R U P A -2
H54F H 0.485258 0.082515 0.350693 0.131 Uiso 0.199(13) 1 calc R U P A -2


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 P31 2.1740(13) . ?
Fe1 P35 2.1788(13) . ?
Fe1 P39 2.1822(13) . ?
Fe1 Al1 2.3744(13) . ?
Al1 N1 1.860(4) . ?
Al1 N3 1.907(4) . ?
Al1 N26 2.026(3) . ?
N1 C6 1.427(5) . ?
N1 C1 1.482(5) . ?
C1 C2 1.527(6) . ?
C1 C4 1.543(6) . ?
C1 C24 1.563(6) . ?
C2 C3 1.352(6) . ?
C3 N3 1.383(6) . ?
C3 C5 1.515(6) . ?
N3 C15 1.428(5) . ?
C6 C11 1.411(6) . ?
C6 C7 1.412(6) . ?
C7 C8 1.397(6) . ?
C7 C12 1.512(6) . ?
C8 C9 1.384(7) . ?
C9 C10 1.382(7) . ?
C9 C13 1.515(7) . ?
C10 C11 1.399(6) . ?
C11 C14 1.507(6) . ?
C15 C20 1.402(7) . ?
C15 C16 1.406(6) . ?
C16 C17 1.393(7) . ?
C16 C21 1.506(7) . ?
C17 C18 1.380(7) . ?
C18 C19 1.393(7) . ?
C18 C22 1.506(7) . ?
C19 C20 1.408(6) . ?
C20 C23 1.507(6) . ?
C24 C25 1.502(6) . ?
C25 N26 1.317(6) . ?
C25 N29 1.359(6) . ?
N26 C27 1.386(5) . ?
C27 C28 1.353(7) . ?
C28 N29 1.371(6) . ?
N29 C30 1.451(6) . ?
P31 C32 1.822(6) . ?
P31 C33 1.833(6) . ?
P31 C34 1.835(5) . ?
P35 C36 1.825(6) . ?
P35 C38 1.835(6) . ?
P35 C37 1.836(5) . ?
P39 C42 1.826(6) . ?
P39 C41 1.827(5) . ?
P39 C40 1.843(5) . ?
O50 C53 1.35(2) . ?
O50 C51 1.42(2) . ?
C51 C52 1.48(2) . ?
C53 C54 1.48(3) . ?
O50' C51' 1.42(3) . ?
O50' C53' 1.42(3) . ?
C51' C52' 1.46(3) . ?
C53' C54' 1.46(3) . ?

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
P31 Fe1 P35 99.57(5) . . ?
P31 Fe1 P39 97.48(5) . . ?
P35 Fe1 P39 98.12(5) . . ?
P31 Fe1 Al1 118.33(5) . . ?
P35 Fe1 Al1 115.83(5) . . ?
P39 Fe1 Al1 123.03(5) . . ?
N1 Al1 N3 99.07(17) . . ?
N1 Al1 N26 91.14(15) . . ?
N3 Al1 N26 97.15(16) . . ?
N1 Al1 Fe1 126.03(12) . . ?
N3 Al1 Fe1 122.28(12) . . ?
N26 Al1 Fe1 113.77(11) . . ?
C6 N1 C1 116.2(3) . . ?
C6 N1 Al1 127.7(3) . . ?
C1 N1 Al1 115.9(3) . . ?
N1 C1 C2 111.4(3) . . ?
N1 C1 C4 114.1(4) . . ?
C2 C1 C4 107.1(4) . . ?
N1 C1 C24 111.2(3) . . ?
C2 C1 C24 108.1(4) . . ?
C4 C1 C24 104.6(3) . . ?
C3 C2 C1 130.7(4) . . ?
C2 C3 N3 124.8(4) . . ?
C2 C3 C5 117.4(4) . . ?
N3 C3 C5 117.8(4) . . ?
C3 N3 C15 116.6(4) . . ?
C3 N3 Al1 118.5(3) . . ?
C15 N3 Al1 124.8(3) . . ?
C11 C6 C7 117.6(4) . . ?
C11 C6 N1 122.3(4) . . ?
C7 C6 N1 120.1(4) . . ?
C8 C7 C6 120.4(4) . . ?
C8 C7 C12 119.1(4) . . ?
C6 C7 C12 120.4(4) . . ?
C9 C8 C7 121.9(4) . . ?
C10 C9 C8 117.8(4) . . ?
C10 C9 C13 121.1(5) . . ?
C8 C9 C13 121.1(5) . . ?
C9 C10 C11 122.2(4) . . ?
C10 C11 C6 120.1(4) . . ?
C10 C11 C14 117.6(4) . . ?
C6 C11 C14 122.3(4) . . ?
C20 C15 C16 118.6(4) . . ?
C20 C15 N3 120.1(4) . . ?
C16 C15 N3 121.2(4) . . ?
C17 C16 C15 119.8(4) . . ?
C17 C16 C21 119.0(4) . . ?
C15 C16 C21 121.2(4) . . ?
C18 C17 C16 122.2(4) . . ?
C17 C18 C19 118.1(4) . . ?
C17 C18 C22 121.7(5) . . ?
C19 C18 C22 120.1(4) . . ?
C18 C19 C20 121.1(4) . . ?
C15 C20 C19 120.0(4) . . ?
C15 C20 C23 120.5(4) . . ?
C19 C20 C23 119.5(4) . . ?
C25 C24 C1 114.3(4) . . ?
N26 C25 N29 110.1(4) . . ?
N26 C25 C24 127.1(4) . . ?
N29 C25 C24 122.8(4) . . ?
C25 N26 C27 106.8(3) . . ?
C25 N26 Al1 125.2(3) . . ?
C27 N26 Al1 128.0(3) . . ?
C28 C27 N26 108.8(4) . . ?
C27 C28 N29 106.7(4) . . ?
C25 N29 C28 107.6(4) . . ?
C25 N29 C30 126.7(4) . . ?
C28 N29 C30 125.7(4) . . ?
C32 P31 C33 99.2(3) . . ?
C32 P31 C34 99.2(3) . . ?
C33 P31 C34 99.0(3) . . ?
C32 P31 Fe1 115.79(19) . . ?
C33 P31 Fe1 121.06(19) . . ?
C34 P31 Fe1 118.6(2) . . ?
C36 P35 C38 100.1(3) . . ?
C36 P35 C37 98.4(3) . . ?
C38 P35 C37 98.5(3) . . ?
C36 P35 Fe1 118.2(2) . . ?
C38 P35 Fe1 115.0(2) . . ?
C37 P35 Fe1 122.62(18) . . ?
C42 P39 C41 100.1(3) . . ?
C42 P39 C40 98.1(3) . . ?
C41 P39 C40 98.1(3) . . ?
C42 P39 Fe1 116.47(18) . . ?
C41 P39 Fe1 117.4(2) . . ?
C40 P39 Fe1 122.49(19) . . ?
C53 O50 C51 115(3) . . ?
O50 C51 C52 115(2) . . ?
O50 C53 C54 115(3) . . ?
C51' O50' C53' 95(3) . . ?
O50' C51' C52' 110(3) . . ?
O50' C53' C54' 108(3) . . ?

_refine_diff_density_max         0.723
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.082



#===END


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_7
_database_code_depnum_ccdc_archive 'CCDC 2195830'
loop_
_audit_author_name
_audit_author_address
'Andrew White'
;Imperial College London
United Kingdom
;
_audit_update_record             
;
2022-08-09 deposited with the CCDC.	2022-08-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H65 Al Fe N3 P3'
_chemical_formula_sum            'C38 H65 Al Fe N3 P3'
_chemical_formula_weight         739.67

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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'

_cell_length_a                   12.84139(14)
_cell_length_b                   18.42462(19)
_cell_length_c                   17.8629(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.3236(11)
_cell_angle_gamma                90
_cell_volume                     4128.94(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6421
_cell_measurement_theta_min      4.2440
_cell_measurement_theta_max      73.5160

_exptl_crystal_description       tablets
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_F_000             1592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.575
_exptl_crystal_size_mid          0.354
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    4.441
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.252
_exptl_absorpt_correction_T_max  0.565
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_diffrn_measurement_device_type  'Agilent Xcalibur PX Ultra A'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 10.4115
_diffrn_reflns_number            13520
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.488
_diffrn_reflns_theta_max         73.684
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             7892
_reflns_number_gt                6771
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'CrysAlisPro, Rigaku OD'
_computing_cell_refinement       'CrysAlisPro, Rigaku OD'
_computing_data_reduction        'CrysAlisPro, Rigaku OD'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2017)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0484P)²+0.3125P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00057(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7892
_refine_ls_number_parameters     445
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0350
_refine_ls_wR_factor_ref         0.0933
_refine_ls_wR_factor_gt          0.0860
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.30092(2) 0.62420(2) 0.31136(2) 0.01923(9) Uani 1 1 d . . . . .
Al1 Al 0.28868(4) 0.53135(3) 0.21855(3) 0.01841(12) Uani 1 1 d . . . . .
H1A H 0.353(2) 0.5526(15) 0.3209(14) 0.037(7) Uiso 1 1 d . . . . .
H1B H 0.198(2) 0.5859(16) 0.2730(15) 0.045(7) Uiso 1 1 d . . . . .
H1C H 0.3317(19) 0.6296(13) 0.2361(13) 0.030(6) Uiso 1 1 d . . . . .
N1 N 0.23119(12) 0.43814(9) 0.22938(8) 0.0225(3) Uani 1 1 d . . . . .
C1 C 0.24099(15) 0.38601(11) 0.17438(10) 0.0249(4) Uani 1 1 d . . . . .
C2 C 0.29256(16) 0.39616(11) 0.11727(10) 0.0259(4) Uani 1 1 d . . . . .
H2A H 0.286505 0.356896 0.082130 0.031 Uiso 1 1 calc R U . . .
C3 C 0.35862(15) 0.45913(11) 0.09900(10) 0.0245(4) Uani 1 1 d . . . . .
N3 N 0.39322(12) 0.50830(9) 0.16553(8) 0.0221(3) Uani 1 1 d . . . . .
C4 C 0.18831(18) 0.31310(12) 0.17924(12) 0.0346(5) Uani 1 1 d . . . . .
H4A H 0.223983 0.288067 0.226130 0.052 Uiso 1 1 calc R U . . .
H4B H 0.193862 0.283648 0.134572 0.052 Uiso 1 1 calc R U . . .
H4C H 0.113002 0.320414 0.180158 0.052 Uiso 1 1 calc R U . . .
C5 C 0.45314(17) 0.42642(12) 0.06969(12) 0.0326(4) Uani 1 1 d . . . . .
H5A H 0.497689 0.465667 0.056706 0.049 Uiso 1 1 calc R U . . .
H5B H 0.426033 0.396953 0.024020 0.049 Uiso 1 1 calc R U . . .
H5C H 0.495736 0.395889 0.109739 0.049 Uiso 1 1 calc R U . . .
C6 C 0.19317(15) 0.41147(10) 0.29381(10) 0.0231(4) Uani 1 1 d . . . . .
C7 C 0.26333(17) 0.37591(12) 0.35398(11) 0.0305(4) Uani 1 1 d . . . . .
C8 C 0.2242(2) 0.34665(13) 0.41464(12) 0.0387(5) Uani 1 1 d . . . . .
H8A H 0.272293 0.322629 0.454795 0.046 Uiso 1 1 calc R U . . .
C9 C 0.1181(2) 0.35137(13) 0.41836(12) 0.0393(5) Uani 1 1 d . . . . .
C10 C 0.04951(18) 0.38675(12) 0.35912(13) 0.0345(5) Uani 1 1 d . . . . .
H10A H -0.023757 0.390773 0.360653 0.041 Uiso 1 1 calc R U . . .
C11 C 0.08530(16) 0.41675(12) 0.29703(11) 0.0287(4) Uani 1 1 d . . . . .
C12 C 0.37929(18) 0.36889(15) 0.35209(14) 0.0407(5) Uani 1 1 d . . . . .
H12A H 0.386436 0.342427 0.305866 0.061 Uiso 1 1 calc R U . . .
H12B H 0.416388 0.342342 0.397546 0.061 Uiso 1 1 calc R U . . .
H12C H 0.410680 0.417327 0.351634 0.061 Uiso 1 1 calc R U . . .
C13 C 0.0779(3) 0.31967(18) 0.48510(16) 0.0608(8) Uani 1 1 d . . . . .
H13A H 0.095504 0.352602 0.529078 0.091 Uiso 1 1 calc R U . . .
H13B H 0.111748 0.272474 0.498926 0.091 Uiso 1 1 calc R U . . .
H13C H 0.000419 0.313428 0.470509 0.091 Uiso 1 1 calc R U . . .
C14 C 0.00753(17) 0.45491(15) 0.23511(14) 0.0415(5) Uani 1 1 d . . . . .
H14A H 0.012589 0.507406 0.243958 0.062 Uiso 1 1 calc R U . . .
H14B H -0.064918 0.438504 0.235585 0.062 Uiso 1 1 calc R U . . .
H14C H 0.024046 0.443782 0.185260 0.062 Uiso 1 1 calc R U . . .
C15 C 0.49456(15) 0.54174(11) 0.17183(11) 0.0248(4) Uani 1 1 d . . . . .
C16 C 0.50873(17) 0.60844(12) 0.13688(11) 0.0290(4) Uani 1 1 d . . . . .
C17 C 0.61180(18) 0.63643(13) 0.14267(14) 0.0364(5) Uani 1 1 d . . . . .
H17A H 0.619944 0.681196 0.118162 0.044 Uiso 1 1 calc R U . . .
C18 C 0.70158(18) 0.60160(15) 0.18243(15) 0.0420(6) Uani 1 1 d . . . . .
C19 C 0.68716(17) 0.53645(14) 0.21848(14) 0.0383(5) Uani 1 1 d . . . . .
H19A H 0.747859 0.511533 0.246517 0.046 Uiso 1 1 calc R U . . .
C20 C 0.58635(16) 0.50673(12) 0.21466(12) 0.0297(4) Uani 1 1 d . . . . .
C21 C 0.41715(18) 0.65330(12) 0.09374(12) 0.0344(5) Uani 1 1 d . . . . .
H21A H 0.408128 0.644360 0.038643 0.052 Uiso 1 1 calc R U . . .
H21B H 0.432120 0.704874 0.104345 0.052 Uiso 1 1 calc R U . . .
H21C H 0.351675 0.639810 0.110183 0.052 Uiso 1 1 calc R U . . .
C22 C 0.8114(2) 0.63310(19) 0.1887(2) 0.0657(9) Uani 1 1 d . . . . .
H22A H 0.856375 0.598069 0.169034 0.099 Uiso 1 1 calc R U . . .
H22B H 0.842837 0.643776 0.242543 0.099 Uiso 1 1 calc R U . . .
H22C H 0.806427 0.677949 0.158662 0.099 Uiso 1 1 calc R U . . .
C23 C 0.57692(18) 0.43927(13) 0.25983(13) 0.0368(5) Uani 1 1 d . . . . .
H23A H 0.565380 0.452688 0.310524 0.055 Uiso 1 1 calc R U . . .
H23B H 0.642660 0.410840 0.265659 0.055 Uiso 1 1 calc R U . . .
H23C H 0.516560 0.410233 0.232797 0.055 Uiso 1 1 calc R U . . .
C24 C 0.29186(17) 0.50129(12) 0.03000(11) 0.0306(4) Uani 1 1 d . . . . .
H24A H 0.338788 0.537887 0.013526 0.037 Uiso 1 1 calc R U . . .
H24B H 0.270226 0.466693 -0.012916 0.037 Uiso 1 1 calc R U . . .
C25 C 0.19379(16) 0.53933(12) 0.04229(10) 0.0281(4) Uani 1 1 d . . . . .
N26 N 0.17694(13) 0.55441(9) 0.11313(9) 0.0251(3) Uani 1 1 d . . . . .
C27 C 0.08764(16) 0.58926(12) 0.11839(12) 0.0309(4) Uani 1 1 d . . . . .
H27A H 0.076411 0.599477 0.168192 0.037 Uiso 1 1 calc R U . . .
C28 C 0.01069(19) 0.61141(15) 0.05660(14) 0.0437(6) Uani 1 1 d . . . . .
H28A H -0.051748 0.635755 0.063598 0.052 Uiso 1 1 calc R U . . .
C29 C 0.0272(2) 0.59704(18) -0.01610(14) 0.0529(7) Uani 1 1 d . . . . .
H29A H -0.023486 0.611713 -0.060366 0.064 Uiso 1 1 calc R U . . .
C30 C 0.1185(2) 0.56114(16) -0.02280(13) 0.0446(6) Uani 1 1 d . . . . .
H30A H 0.130895 0.550914 -0.072302 0.054 Uiso 1 1 calc R U . . .
P31 P 0.21366(4) 0.72508(3) 0.28147(3) 0.02637(12) Uani 1 1 d . . . . .
C32 C 0.06974(17) 0.72554(15) 0.27992(16) 0.0445(6) Uani 1 1 d . . . . .
H32A H 0.034964 0.686030 0.247154 0.067 Uiso 1 1 calc R U . . .
H32B H 0.039007 0.772071 0.259706 0.067 Uiso 1 1 calc R U . . .
H32C H 0.058706 0.718759 0.332091 0.067 Uiso 1 1 calc R U . . .
C33 C 0.21274(19) 0.76074(13) 0.18551(13) 0.0381(5) Uani 1 1 d . . . . .
H33A H 0.285956 0.771226 0.180959 0.057 Uiso 1 1 calc R U . . .
H33B H 0.170418 0.805416 0.177312 0.057 Uiso 1 1 calc R U . . .
H33C H 0.181369 0.724642 0.146960 0.057 Uiso 1 1 calc R U . . .
C34 C 0.2491(2) 0.80989(12) 0.33644(15) 0.0412(5) Uani 1 1 d . . . . .
H34A H 0.239670 0.803042 0.389008 0.062 Uiso 1 1 calc R U . . .
H34B H 0.202720 0.849312 0.312099 0.062 Uiso 1 1 calc R U . . .
H34C H 0.323550 0.822240 0.337351 0.062 Uiso 1 1 calc R U . . .
P35 P 0.45835(4) 0.67220(3) 0.35460(3) 0.02487(11) Uani 1 1 d . . . . .
C36 C 0.50801(18) 0.73514(13) 0.29142(13) 0.0365(5) Uani 1 1 d . . . . .
H36A H 0.520221 0.708938 0.246331 0.055 Uiso 1 1 calc R U . . .
H36B H 0.575122 0.756672 0.318907 0.055 Uiso 1 1 calc R U . . .
H36C H 0.455356 0.773614 0.275118 0.055 Uiso 1 1 calc R U . . .
C37 C 0.57030(19) 0.60908(14) 0.37673(15) 0.0444(6) Uani 1 1 d . . . . .
H37A H 0.558972 0.574984 0.416342 0.067 Uiso 1 1 calc R U . . .
H37B H 0.636390 0.636223 0.395354 0.067 Uiso 1 1 calc R U . . .
H37C H 0.575645 0.582157 0.330388 0.067 Uiso 1 1 calc R U . . .
C38 C 0.48878(18) 0.72586(13) 0.44353(12) 0.0362(5) Uani 1 1 d . . . . .
H38A H 0.440569 0.767626 0.438791 0.054 Uiso 1 1 calc R U . . .
H38B H 0.562671 0.742964 0.452483 0.054 Uiso 1 1 calc R U . . .
H38C H 0.479313 0.695544 0.486667 0.054 Uiso 1 1 calc R U . . .
P39 P 0.25732(5) 0.60570(3) 0.42176(3) 0.03044(12) Uani 1 1 d . . . . .
C40 C 0.2429(2) 0.68021(14) 0.48803(14) 0.0459(6) Uani 1 1 d . . . . .
H40A H 0.308986 0.708541 0.499848 0.069 Uiso 1 1 calc R U . . .
H40B H 0.228377 0.659873 0.535452 0.069 Uiso 1 1 calc R U . . .
H40C H 0.183746 0.711739 0.463937 0.069 Uiso 1 1 calc R U . . .
C41 C 0.3457(3) 0.54556(16) 0.48862(14) 0.0561(7) Uani 1 1 d . . . . .
H41A H 0.347801 0.497723 0.465005 0.084 Uiso 1 1 calc R U . . .
H41B H 0.318769 0.540601 0.535748 0.084 Uiso 1 1 calc R U . . .
H41C H 0.417631 0.566210 0.500840 0.084 Uiso 1 1 calc R U . . .
C42 C 0.1294(2) 0.56204(17) 0.42014(16) 0.0539(7) Uani 1 1 d . . . . .
H42A H 0.072334 0.590051 0.387489 0.081 Uiso 1 1 calc R U . . .
H42B H 0.116788 0.559892 0.472309 0.081 Uiso 1 1 calc R U . . .
H42C H 0.130210 0.512716 0.399737 0.081 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 P31 2.1772(6) . ?
Fe1 P39 2.1886(6) . ?
Fe1 P35 2.1908(5) . ?
Fe1 Al1 2.3640(6) . ?
Al1 N3 1.8498(16) . ?
Al1 N1 1.8954(17) . ?
Al1 N26 2.1523(16) . ?
N1 C1 1.399(2) . ?
N1 C6 1.430(2) . ?
C1 C2 1.343(3) . ?
C1 C4 1.515(3) . ?
C2 C3 1.513(3) . ?
C3 N3 1.485(2) . ?
C3 C5 1.543(3) . ?
C3 C24 1.551(3) . ?
N3 C15 1.423(2) . ?
C6 C11 1.402(3) . ?
C6 C7 1.408(3) . ?
C7 C8 1.396(3) . ?
C7 C12 1.502(3) . ?
C8 C9 1.381(4) . ?
C9 C10 1.387(3) . ?
C9 C13 1.514(3) . ?
C10 C11 1.401(3) . ?
C11 C14 1.498(3) . ?
C15 C16 1.408(3) . ?
C15 C20 1.416(3) . ?
C16 C17 1.404(3) . ?
C16 C21 1.508(3) . ?
C17 C18 1.377(4) . ?
C18 C19 1.393(4) . ?
C18 C22 1.507(3) . ?
C19 C20 1.394(3) . ?
C20 C23 1.501(3) . ?
C24 C25 1.498(3) . ?
C25 N26 1.357(3) . ?
C25 C30 1.403(3) . ?
N26 C27 1.335(3) . ?
C27 C28 1.377(3) . ?
C28 C29 1.386(4) . ?
C29 C30 1.373(4) . ?
P31 C33 1.833(2) . ?
P31 C32 1.842(2) . ?
P31 C34 1.850(2) . ?
P35 C36 1.825(2) . ?
P35 C37 1.826(2) . ?
P35 C38 1.841(2) . ?
P39 C42 1.824(3) . ?
P39 C41 1.834(3) . ?
P39 C40 1.848(2) . ?

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
P31 Fe1 P39 97.85(2) . . ?
P31 Fe1 P35 97.45(2) . . ?
P39 Fe1 P35 98.02(2) . . ?
P31 Fe1 Al1 119.48(2) . . ?
P39 Fe1 Al1 121.85(2) . . ?
P35 Fe1 Al1 117.23(2) . . ?
N3 Al1 N1 100.67(7) . . ?
N3 Al1 N26 91.06(7) . . ?
N1 Al1 N26 93.83(7) . . ?
N3 Al1 Fe1 125.33(5) . . ?
N1 Al1 Fe1 123.58(5) . . ?
N26 Al1 Fe1 113.75(5) . . ?
C1 N1 C6 115.26(16) . . ?
C1 N1 Al1 117.08(13) . . ?
C6 N1 Al1 126.93(12) . . ?
C2 C1 N1 124.81(18) . . ?
C2 C1 C4 117.76(18) . . ?
N1 C1 C4 117.42(17) . . ?
C1 C2 C3 131.36(17) . . ?
N3 C3 C2 112.38(15) . . ?
N3 C3 C5 112.77(16) . . ?
C2 C3 C5 106.95(17) . . ?
N3 C3 C24 110.52(16) . . ?
C2 C3 C24 108.36(16) . . ?
C5 C3 C24 105.50(16) . . ?
C15 N3 C3 116.10(15) . . ?
C15 N3 Al1 127.71(12) . . ?
C3 N3 Al1 115.09(12) . . ?
C11 C6 C7 118.53(18) . . ?
C11 C6 N1 121.29(17) . . ?
C7 C6 N1 120.11(18) . . ?
C8 C7 C6 119.6(2) . . ?
C8 C7 C12 120.4(2) . . ?
C6 C7 C12 119.91(19) . . ?
C9 C8 C7 122.4(2) . . ?
C8 C9 C10 117.7(2) . . ?
C8 C9 C13 121.3(2) . . ?
C10 C9 C13 121.0(2) . . ?
C9 C10 C11 121.8(2) . . ?
C10 C11 C6 119.9(2) . . ?
C10 C11 C14 119.3(2) . . ?
C6 C11 C14 120.74(19) . . ?
C16 C15 C20 117.76(18) . . ?
C16 C15 N3 123.08(18) . . ?
C20 C15 N3 119.16(18) . . ?
C17 C16 C15 119.8(2) . . ?
C17 C16 C21 117.2(2) . . ?
C15 C16 C21 123.00(18) . . ?
C18 C17 C16 122.6(2) . . ?
C17 C18 C19 117.4(2) . . ?
C17 C18 C22 121.8(3) . . ?
C19 C18 C22 120.8(3) . . ?
C18 C19 C20 122.0(2) . . ?
C19 C20 C15 120.3(2) . . ?
C19 C20 C23 118.7(2) . . ?
C15 C20 C23 120.95(18) . . ?
C25 C24 C3 117.20(16) . . ?
N26 C25 C30 119.7(2) . . ?
N26 C25 C24 122.61(17) . . ?
C30 C25 C24 117.69(19) . . ?
C27 N26 C25 118.32(17) . . ?
C27 N26 Al1 117.11(13) . . ?
C25 N26 Al1 124.48(14) . . ?
N26 C27 C28 124.5(2) . . ?
C27 C28 C29 117.9(2) . . ?
C30 C29 C28 118.6(2) . . ?
C29 C30 C25 121.0(2) . . ?
C33 P31 C32 100.26(12) . . ?
C33 P31 C34 98.36(12) . . ?
C32 P31 C34 97.83(12) . . ?
C33 P31 Fe1 115.81(8) . . ?
C32 P31 Fe1 118.01(9) . . ?
C34 P31 Fe1 122.39(8) . . ?
C36 P35 C37 100.12(13) . . ?
C36 P35 C38 98.88(11) . . ?
C37 P35 C38 98.21(11) . . ?
C36 P35 Fe1 117.15(7) . . ?
C37 P35 Fe1 116.36(9) . . ?
C38 P35 Fe1 122.07(8) . . ?
C42 P39 C41 100.01(15) . . ?
C42 P39 C40 97.17(12) . . ?
C41 P39 C40 99.46(13) . . ?
C42 P39 Fe1 117.20(9) . . ?
C41 P39 Fe1 116.06(10) . . ?
C40 P39 Fe1 122.79(9) . . ?

_refine_diff_density_max         0.458
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.051


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_9
_database_code_depnum_ccdc_archive 'CCDC 2195832'
loop_
_audit_author_name
_audit_author_address
'Andrew White'
;Imperial College London
United Kingdom
;
_audit_update_record             
;
2022-08-09 deposited with the CCDC.	2022-08-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H67 Al Fe N3 P3'
_chemical_formula_sum            'C39 H67 Al Fe N3 P3'
_chemical_formula_weight         753.69

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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'

_cell_length_a                   12.86606(17)
_cell_length_b                   18.3430(2)
_cell_length_c                   18.3536(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.0614(14)
_cell_angle_gamma                90
_cell_volume                     4219.44(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5551
_cell_measurement_theta_min      4.2590
_cell_measurement_theta_max      73.5260

_exptl_crystal_description       tablets
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_F_000             1624
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.503
_exptl_crystal_size_mid          0.332
_exptl_crystal_size_min          0.218
_exptl_absorpt_coefficient_mu    4.354
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.340
_exptl_absorpt_correction_T_max  0.533
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_diffrn_measurement_device_type  'Agilent Xcalibur PX Ultra A'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 10.4115
_diffrn_reflns_number            13896
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.452
_diffrn_reflns_theta_max         73.733
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             8079
_reflns_number_gt                6651
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'CrysAlisPro, Rigaku OD'
_computing_cell_refinement       'CrysAlisPro, Rigaku OD'
_computing_data_reduction        'CrysAlisPro, Rigaku OD'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2017)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0548P)²+2.7307P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8079
_refine_ls_number_parameters     454
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0460
_refine_ls_wR_factor_ref         0.1265
_refine_ls_wR_factor_gt          0.1127
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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) . ?

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) . . ?

_refine_diff_density_max         0.608
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.059


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_8
_database_code_depnum_ccdc_archive 'CCDC 2195831'
loop_
_audit_author_name
_audit_author_address
'Andrew White'
;Imperial College London
United Kingdom
;
_audit_update_record             
;
2022-08-09 deposited with the CCDC.	2022-08-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H65 Al Fe N3 P3'
_chemical_formula_sum            'C38 H65 Al Fe N3 P3'
_chemical_formula_weight         739.67

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           72
_space_group_name_H-M_alt        'I b a m'
_space_group_name_Hall           '-I 2 2c'

_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, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1, y+1, -z+1/2'
'x+1, -y+1, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x-1/2, -y-1/2, z'
'-x-1/2, y-1/2, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'x, -y, z+1/2'
'-x, y, z+1/2'

_cell_length_a                   16.6412(4)
_cell_length_b                   30.2391(8)
_cell_length_c                   16.6540(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8380.5(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    1488
_cell_measurement_theta_min      4.7320
_cell_measurement_theta_max      72.9840

_exptl_crystal_description       'platy needles'
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_F_000             3184
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.401
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.016
_exptl_absorpt_coefficient_mu    4.376
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.513
_exptl_absorpt_correction_T_max  0.933
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_diffrn_measurement_device_type  'Agilent Xcalibur PX Ultra A'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 10.4115
_diffrn_reflns_number            6436
_diffrn_reflns_av_unetI/netI     0.0644
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         4.761
_diffrn_reflns_theta_max         73.451
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.783
_diffrn_measured_fraction_theta_full 0.810
_diffrn_reflns_Laue_measured_fraction_max 0.783
_diffrn_reflns_Laue_measured_fraction_full 0.810
_diffrn_reflns_point_group_measured_fraction_max 0.783
_diffrn_reflns_point_group_measured_fraction_full 0.810
_reflns_number_total             3431
_reflns_number_gt                2454
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'CrysAlisPro, Rigaku OD'
_computing_cell_refinement       'CrysAlisPro, Rigaku OD'
_computing_data_reduction        'CrysAlisPro, Rigaku OD'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2017)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0515P)²+7.1804P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3431
_refine_ls_number_parameters     268
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0511
_refine_ls_wR_factor_ref         0.1376
_refine_ls_wR_factor_gt          0.1152
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.19468(4) 0.19094(2) 0.500000 0.0308(3) Uani 1 2 d S T P A .
Al1 Al 0.29699(9) 0.13628(5) 0.500000 0.0366(4) Uani 1 2 d S T P A .
H1A H 0.179(4) 0.145(2) 0.500000 0.08(2) Uiso 1 2 d S . P . .
H1B H 0.257(3) 0.1793(15) 0.433(3) 0.075(15) Uiso 1 1 d . . . . .
N1 N 0.3033(2) 0.09160(10) 0.4151(2) 0.0433(9) Uani 1 1 d . . . . .
C1 C 0.3541(3) 0.05750(13) 0.4250(3) 0.0540(14) Uani 1 1 d . . . . .
C2 C 0.3832(4) 0.04521(19) 0.500000 0.057(2) Uani 1 2 d S T P . .
H2A H 0.428552 0.026091 0.500000 0.069 Uiso 1 2 calc R U P . .
C3 C 0.3792(4) 0.02967(16) 0.3535(4) 0.0790(18) Uani 1 1 d . . . . .
H3A H 0.332991 0.012548 0.334316 0.118 Uiso 1 1 calc R U . . .
H3B H 0.422288 0.009452 0.369538 0.118 Uiso 1 1 calc R U . . .
H3C H 0.398405 0.049034 0.310383 0.118 Uiso 1 1 calc R U . . .
C4 C 0.2628(3) 0.09290(13) 0.3386(3) 0.0486(12) Uani 1 1 d . . . . .
C5 C 0.1952(4) 0.06644(19) 0.3252(4) 0.0746(18) Uani 1 1 d . . . . .
C6 C 0.1589(5) 0.0657(2) 0.2504(4) 0.094(2) Uani 1 1 d . . . . .
H6A H 0.113121 0.047495 0.242292 0.113 Uiso 1 1 calc R U . . .
C7 C 0.1873(4) 0.09056(18) 0.1877(4) 0.0723(17) Uani 1 1 d . . . . .
C8 C 0.2527(4) 0.11658(16) 0.2012(4) 0.0677(15) Uani 1 1 d . . . . .
H8A H 0.272694 0.134118 0.158300 0.081 Uiso 1 1 calc R U . . .
C9 C 0.2914(3) 0.11857(14) 0.2754(3) 0.0546(13) Uani 1 1 d . . . . .
C10 C 0.1627(5) 0.0389(3) 0.3945(4) 0.120(3) Uani 1 1 d . . . . .
H10A H 0.203362 0.017335 0.411204 0.180 Uiso 1 1 calc R U . . .
H10B H 0.114099 0.023236 0.377096 0.180 Uiso 1 1 calc R U . . .
H10C H 0.149582 0.058297 0.439740 0.180 Uiso 1 1 calc R U . . .
C11 C 0.1463(5) 0.0888(2) 0.1063(4) 0.102(2) Uani 1 1 d . . . . .
H11A H 0.135549 0.118921 0.087519 0.153 Uiso 1 1 calc R U . . .
H11B H 0.095560 0.072556 0.110969 0.153 Uiso 1 1 calc R U . . .
H11C H 0.181420 0.073701 0.067738 0.153 Uiso 1 1 calc R U . . .
C12 C 0.3640(3) 0.14821(19) 0.2847(4) 0.0823(19) Uani 1 1 d . . . . .
H12A H 0.348827 0.174775 0.314784 0.123 Uiso 1 1 calc R U . . .
H12B H 0.383805 0.156752 0.231469 0.123 Uiso 1 1 calc R U . . .
H12C H 0.406253 0.132328 0.313714 0.123 Uiso 1 1 calc R U . . .
C13 C 0.4138(3) 0.16150(16) 0.500000 0.0478(18) Uani 1 2 d S T P . .
H13A H 0.418837 0.180209 0.451476 0.057 Uiso 0.5 1 calc R U P A .
H13B H 0.417853 0.181589 0.546765 0.057 Uiso 0.5 1 calc R U P . .
C14 C 0.4844(3) 0.13318(13) 0.5021(13) 0.054(3) Uani 0.5 1 d G . P A -1
N15 N 0.5094(7) 0.1219(4) 0.4251(11) 0.069(4) Uani 0.5 1 d G U P A -1
C16 C 0.5735(7) 0.0930(4) 0.4146(6) 0.052(4) Uani 0.5 1 d G U P A -1
H16A H 0.590616 0.085334 0.361987 0.062 Uiso 0.5 1 calc R U P A -1
C17 C 0.6126(2) 0.07536(14) 0.4810(6) 0.035(4) Uani 0.5 1 d G . P A -1
H17A H 0.656372 0.055605 0.473840 0.043 Uiso 0.5 1 calc R U P A -1
C18 C 0.5876(7) 0.0866(4) 0.5580(6) 0.051(3) Uani 0.5 1 d G U P A -1
H18A H 0.614250 0.074542 0.603409 0.061 Uiso 0.5 1 calc R U P A -1
C19 C 0.5235(7) 0.1155(4) 0.5685(10) 0.047(3) Uani 0.5 1 d G U P A -1
H19A H 0.506371 0.123207 0.621127 0.056 Uiso 0.5 1 calc R U P A -1
P20 P 0.24451(7) 0.25739(4) 0.500000 0.0361(4) Uani 1 2 d DS T P . .
C21 C 0.1843(4) 0.3077(2) 0.5197(9) 0.051(6) Uani 0.5 1 d D . P B -1
H21A H 0.135989 0.307271 0.486054 0.077 Uiso 0.5 1 calc R U P B -1
H21B H 0.168670 0.308391 0.576405 0.077 Uiso 0.5 1 calc R U P B -1
H21C H 0.216364 0.333932 0.507036 0.077 Uiso 0.5 1 calc R U P B -1
C22 C 0.2921(6) 0.2748(3) 0.4049(6) 0.052(3) Uani 0.5 1 d D . P B -1
H22A H 0.253909 0.270937 0.360606 0.078 Uiso 0.5 1 calc R U P B -1
H22B H 0.307692 0.305963 0.408574 0.078 Uiso 0.5 1 calc R U P B -1
H22C H 0.339901 0.256665 0.394945 0.078 Uiso 0.5 1 calc R U P B -1
C23 C 0.3275(5) 0.2680(4) 0.5698(7) 0.055(3) Uani 0.5 1 d D . P B -1
H23A H 0.366311 0.243618 0.566904 0.082 Uiso 0.5 1 calc R U P B -1
H23B H 0.354193 0.295727 0.555281 0.082 Uiso 0.5 1 calc R U P B -1
H23C H 0.306498 0.270187 0.624649 0.082 Uiso 0.5 1 calc R U P B -1
P24 P 0.10939(5) 0.19901(3) 0.40137(7) 0.0397(3) Uani 1 1 d D . . . .
C25 C 0.0242(5) 0.2354(4) 0.4047(6) 0.061(3) Uani 0.540(11) 1 d D U P B 1
H25A H 0.041440 0.264790 0.422284 0.091 Uiso 0.540(11) 1 calc R U P B 1
H25B H 0.000207 0.237474 0.351035 0.091 Uiso 0.540(11) 1 calc R U P B 1
H25C H -0.015683 0.223689 0.442442 0.091 Uiso 0.540(11) 1 calc R U P B 1
C26 C 0.0635(6) 0.1474(3) 0.3678(7) 0.071(3) Uani 0.540(11) 1 d D U P B 1
H26A H 0.104895 0.124487 0.363537 0.106 Uiso 0.540(11) 1 calc R U P B 1
H26B H 0.022570 0.138160 0.406555 0.106 Uiso 0.540(11) 1 calc R U P B 1
H26C H 0.038460 0.151945 0.315148 0.106 Uiso 0.540(11) 1 calc R U P B 1
C27 C 0.1550(5) 0.2170(4) 0.3060(5) 0.057(3) Uani 0.540(11) 1 d D U P B 1
H27A H 0.203585 0.199577 0.295673 0.086 Uiso 0.540(11) 1 calc R U P B 1
H27B H 0.116553 0.212452 0.262140 0.086 Uiso 0.540(11) 1 calc R U P B 1
H27C H 0.168979 0.248370 0.309429 0.086 Uiso 0.540(11) 1 calc R U P B 1
C25' C 0.0537(6) 0.2527(3) 0.3878(7) 0.042(2) Uiso 0.460(11) 1 d D U P B 2
H25D H 0.030764 0.262018 0.439314 0.063 Uiso 0.460(11) 1 calc R U P B 2
H25E H 0.090880 0.275465 0.368395 0.063 Uiso 0.460(11) 1 calc R U P B 2
H25F H 0.010367 0.248656 0.348596 0.063 Uiso 0.460(11) 1 calc R U P B 2
C26' C 0.0215(5) 0.1618(3) 0.3990(7) 0.048(3) Uiso 0.460(11) 1 d D U P B 2
H26D H -0.003475 0.160931 0.452262 0.073 Uiso 0.460(11) 1 calc R U P B 2
H26E H -0.017533 0.172794 0.359674 0.073 Uiso 0.460(11) 1 calc R U P B 2
H26F H 0.038788 0.132001 0.383770 0.073 Uiso 0.460(11) 1 calc R U P B 2
C27' C 0.1409(6) 0.1936(4) 0.2977(6) 0.049(3) Uiso 0.460(11) 1 d D U P B 2
H27D H 0.188583 0.211891 0.288463 0.074 Uiso 0.460(11) 1 calc R U P B 2
H27E H 0.153681 0.162591 0.286363 0.074 Uiso 0.460(11) 1 calc R U P B 2
H27F H 0.097359 0.203383 0.262267 0.074 Uiso 0.460(11) 1 calc R U P B 2


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 P20 2.1738(15) . ?
Fe1 P24 2.1845(11) . ?
Fe1 P24 2.1845(11) 10_556 ?
Fe1 Al1 2.3729(15) . ?
Al1 N1 1.958(4) 10_556 ?
Al1 N1 1.958(4) . ?
Al1 C13 2.088(5) . ?
N1 C1 1.343(5) . ?
N1 C4 1.443(6) . ?
C1 C2 1.391(6) . ?
C1 C3 1.517(7) . ?
C4 C9 1.392(6) . ?
C4 C5 1.399(7) . ?
C5 C6 1.385(8) . ?
C5 C10 1.523(8) . ?
C6 C7 1.370(8) . ?
C7 C8 1.361(9) . ?
C7 C11 1.519(9) . ?
C8 C9 1.396(8) . ?
C9 C12 1.511(7) . ?
C13 C14 1.454(7) . ?
C14 N15 1.3900 . ?
C14 C19 1.3900 . ?
N15 C16 1.3900 . ?
C16 C17 1.3900 . ?
C17 C18 1.3900 . ?
C18 C19 1.3900 . ?
P20 C23 1.834(9) . ?
P20 C21 1.850(7) . ?
P20 C22 1.848(9) . ?
P24 C25 1.795(7) . ?
P24 C27' 1.811(9) . ?
P24 C26 1.824(7) . ?
P24 C27 1.842(8) . ?
P24 C26' 1.845(7) . ?
P24 C25' 1.884(7) . ?

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
P20 Fe1 P24 98.32(4) . . ?
P20 Fe1 P24 98.31(4) . 10_556 ?
P24 Fe1 P24 97.52(6) . 10_556 ?
P20 Fe1 Al1 111.72(6) . . ?
P24 Fe1 Al1 122.96(4) . . ?
P24 Fe1 Al1 122.96(4) 10_556 . ?
N1 Al1 N1 92.4(2) 10_556 . ?
N1 Al1 C13 101.64(14) 10_556 . ?
N1 Al1 C13 101.64(14) . . ?
N1 Al1 Fe1 121.29(11) 10_556 . ?
N1 Al1 Fe1 121.29(11) . . ?
C13 Al1 Fe1 114.43(15) . . ?
C1 N1 C4 115.0(4) . . ?
C1 N1 Al1 118.4(3) . . ?
C4 N1 Al1 126.4(2) . . ?
N1 C1 C2 122.3(5) . . ?
N1 C1 C3 120.2(5) . . ?
C2 C1 C3 117.5(4) . . ?
C1 C2 C1 127.9(6) . 10_556 ?
C9 C4 C5 118.3(5) . . ?
C9 C4 N1 121.6(4) . . ?
C5 C4 N1 120.1(5) . . ?
C6 C5 C4 120.2(6) . . ?
C6 C5 C10 121.2(6) . . ?
C4 C5 C10 118.6(6) . . ?
C7 C6 C5 121.8(6) . . ?
C8 C7 C6 117.8(6) . . ?
C8 C7 C11 121.8(6) . . ?
C6 C7 C11 120.4(7) . . ?
C7 C8 C9 122.7(6) . . ?
C4 C9 C8 119.2(5) . . ?
C4 C9 C12 121.8(5) . . ?
C8 C9 C12 119.0(5) . . ?
C14 C13 Al1 122.5(3) . . ?
N15 C14 C19 120.0 . . ?
N15 C14 C13 111.4(12) . . ?
C19 C14 C13 128.5(12) . . ?
C16 N15 C14 120.0 . . ?
N15 C16 C17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C17 C18 C19 120.0 . . ?
C18 C19 C14 120.0 . . ?
C23 P20 C21 98.8(5) . . ?
C23 P20 C22 99.9(5) . . ?
C21 P20 C22 98.6(5) . . ?
C23 P20 Fe1 116.6(4) . . ?
C21 P20 Fe1 123.6(3) . . ?
C22 P20 Fe1 115.3(3) . . ?
C25 P24 C26 101.7(4) . . ?
C25 P24 C27 99.9(4) . . ?
C26 P24 C27 99.2(4) . . ?
C27' P24 C26' 98.8(4) . . ?
C27' P24 C25' 96.1(4) . . ?
C26' P24 C25' 97.6(4) . . ?
C25 P24 Fe1 124.0(3) . . ?
C27' P24 Fe1 121.2(3) . . ?
C26 P24 Fe1 114.0(3) . . ?
C27 P24 Fe1 114.4(3) . . ?
C26' P24 Fe1 117.6(3) . . ?
C25' P24 Fe1 120.4(3) . . ?

_refine_diff_density_max         0.392
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.057



# start Validation Reply Form
_vrf_PLAT029_8                   
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.810 Why?  
RESPONSE: ...

The crystal was a weak scatterer, so to give a reasonable data collection time
the experiment was restricted to symmetry unique data. Unfortunately the close
similarity of the a and c axis lengths led to the presumption of 4/m symmetry
rather then the later-determined real mmm symmetry. As this was not noticed
until after the crystal had already been removed from the diffractometer and
had decomposed the data set was left incomplete. See the supporting information
for more details.

;
_vrf_PLAT911_8                   
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600        721 Report
RESPONSE: ...

Incomplete data, see response to PLAT029_8.

;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_10
_database_code_depnum_ccdc_archive 'CCDC 2195833'
loop_
_audit_author_name
_audit_author_address
'Andrew White'
;Imperial College London
United Kingdom
;
_audit_update_record             
;
2022-08-09 deposited with the CCDC.	2022-08-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H58 Al Fe N2 P3'
_chemical_formula_sum            'C32 H58 Al Fe N2 P3'
_chemical_formula_weight         646.54

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

_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, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   20.9505(4)
_cell_length_b                   15.4700(3)
_cell_length_c                   22.5791(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.0326(15)
_cell_angle_gamma                90
_cell_volume                     7313.4(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4335
_cell_measurement_theta_min      3.5440
_cell_measurement_theta_max      72.8970

_exptl_crystal_description       tablets
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_F_000             2784
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.052
_exptl_absorpt_coefficient_mu    4.936
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.469
_exptl_absorpt_correction_T_max  0.789
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019) 
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_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_diffrn_measurement_device_type  'Agilent Xcalibur PX Ultra A'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 10.4115
_diffrn_reflns_number            12064
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.464
_diffrn_reflns_theta_max         73.418
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             6957
_reflns_number_gt                5723
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'CrysAlisPro, Rigaku OD'
_computing_cell_refinement       'CrysAlisPro, Rigaku OD'
_computing_data_reduction        'CrysAlisPro, Rigaku OD'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2017)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0584P)²+9.6699P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6957
_refine_ls_number_parameters     455
_refine_ls_number_restraints     138
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0487
_refine_ls_wR_factor_ref         0.1290
_refine_ls_wR_factor_gt          0.1193
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.56903(2) 0.13896(3) 0.35806(2) 0.02850(12) Uani 1 1 d D . . . .
Al1 Al 0.48449(4) 0.19403(5) 0.40590(3) 0.02785(17) Uani 1 1 d . . . . .
H1A H 0.5653(14) 0.1551(19) 0.4201(13) 0.032(8) Uiso 1 1 d . . . . .
H1B H 0.5347(18) 0.227(3) 0.3481(16) 0.066(11) Uiso 1 1 d . . . . .
H1C H 0.5054(16) 0.094(2) 0.3629(15) 0.051(10) Uiso 1 1 d . . . . .
N1 N 0.39813(10) 0.18467(16) 0.38999(10) 0.0327(5) Uani 1 1 d . . . . .
C1 C 0.35176(14) 0.2112(2) 0.42910(14) 0.0456(8) Uani 1 1 d . . . . .
C2 C 0.36911(14) 0.2488(2) 0.48377(13) 0.0407(7) Uani 1 1 d . . . . .
H2A H 0.334894 0.257973 0.509551 0.049 Uiso 1 1 calc R U . . .
C3 C 0.42883(14) 0.27467(19) 0.50604(12) 0.0339(6) Uani 1 1 d . . . . .
N3 N 0.48344(10) 0.26043(14) 0.47323(9) 0.0296(5) Uani 1 1 d . . . . .
C4 C 0.28540(16) 0.1992(4) 0.41392(19) 0.0852(17) Uani 1 1 d . . . . .
H4A H 0.276459 0.219582 0.373383 0.128 Uiso 0.51(4) 1 calc R U P A 1
H4B H 0.259602 0.232033 0.441431 0.128 Uiso 0.51(4) 1 calc R U P A 1
H4C H 0.274728 0.137636 0.416554 0.128 Uiso 0.51(4) 1 calc R U P A 1
H4D H 0.272856 0.173116 0.377222 0.128 Uiso 0.49(4) 1 calc R U P A 2
H4E H 0.253924 0.217225 0.440546 0.128 Uiso 0.49(4) 1 calc R U P A 2
C5 C 0.43358(17) 0.3146(2) 0.56297(14) 0.0479(8) Uani 1 1 d . . . . .
H5A H 0.396316 0.323069 0.585027 0.072 Uiso 0.51(4) 1 calc R U P A 1
H5B H 0.474016 0.332634 0.578838 0.072 Uiso 0.51(4) 1 calc R U P A 1
H5C H 0.456882 0.276329 0.590772 0.072 Uiso 0.49(4) 1 calc R U P A 2
H5D H 0.390651 0.325228 0.577227 0.072 Uiso 0.49(4) 1 calc R U P A 2
H5E H 0.456483 0.369551 0.560036 0.072 Uiso 0.49(4) 1 calc R U P A 2
C6 C 0.37288(13) 0.15444(18) 0.33338(12) 0.0310(6) Uani 1 1 d . . . . .
C7 C 0.35880(14) 0.21432(19) 0.28842(13) 0.0390(6) Uani 1 1 d . . . . .
C8 C 0.33280(16) 0.1849(2) 0.23445(14) 0.0470(8) Uani 1 1 d . . . . .
H8A H 0.322992 0.225418 0.203862 0.056 Uiso 1 1 calc R U . . .
C9 C 0.32091(15) 0.0981(2) 0.22432(13) 0.0447(7) Uani 1 1 d . . . . .
C10 C 0.33426(15) 0.0404(2) 0.26958(14) 0.0429(7) Uani 1 1 d . . . . .
H10A H 0.325814 -0.019301 0.263172 0.051 Uiso 1 1 calc R U . . .
C11 C 0.35979(14) 0.06688(19) 0.32447(12) 0.0363(6) Uani 1 1 d . . . . .
C12 C 0.3710(2) 0.3093(2) 0.29796(18) 0.0595(10) Uani 1 1 d . . . . .
H12A H 0.417112 0.320154 0.298942 0.089 Uiso 1 1 calc R U . . .
H12B H 0.353372 0.327202 0.335662 0.089 Uiso 1 1 calc R U . . .
H12C H 0.350481 0.342248 0.265495 0.089 Uiso 1 1 calc R U . . .
C13 C 0.2937(2) 0.0673(3) 0.16493(16) 0.0662(11) Uani 1 1 d . . . . .
H13A H 0.255951 0.031467 0.171044 0.099 Uiso 1 1 calc R U . . .
H13B H 0.325976 0.033130 0.144960 0.099 Uiso 1 1 calc R U . . .
H13C H 0.281694 0.117325 0.140377 0.099 Uiso 1 1 calc R U . . .
C14 C 0.37108(18) 0.0022(2) 0.37345(15) 0.0552(9) Uani 1 1 d . . . . .
H14A H 0.415622 0.005678 0.388030 0.083 Uiso 1 1 calc R U . . .
H14B H 0.362262 -0.056130 0.358311 0.083 Uiso 1 1 calc R U . . .
H14C H 0.342702 0.014861 0.405924 0.083 Uiso 1 1 calc R U . . .
C15 C 0.53725(12) 0.31352(17) 0.49083(11) 0.0297(5) Uani 1 1 d . . . . .
C16 C 0.58198(14) 0.28645(19) 0.53478(12) 0.0366(6) Uani 1 1 d . . . . .
C17 C 0.62973(15) 0.3442(2) 0.55349(13) 0.0431(7) Uani 1 1 d . . . . .
H17A H 0.659629 0.326343 0.583674 0.052 Uiso 1 1 calc R U . . .
C18 C 0.63534(15) 0.4260(2) 0.52999(13) 0.0428(7) Uani 1 1 d . . . . .
C19 C 0.59213(16) 0.4500(2) 0.48503(13) 0.0424(7) Uani 1 1 d . . . . .
H19A H 0.595954 0.505512 0.467465 0.051 Uiso 1 1 calc R U . . .
C20 C 0.54338(14) 0.39531(18) 0.46492(12) 0.0350(6) Uani 1 1 d . . . . .
C21 C 0.57803(18) 0.1981(2) 0.56168(15) 0.0520(8) Uani 1 1 d . . . . .
H21A H 0.614950 0.188755 0.588803 0.078 Uiso 1 1 calc R U . . .
H21B H 0.577909 0.154410 0.530225 0.078 Uiso 1 1 calc R U . . .
H21C H 0.538643 0.193253 0.583609 0.078 Uiso 1 1 calc R U . . .
C22 C 0.68489(18) 0.4882(3) 0.55424(17) 0.0632(10) Uani 1 1 d . . . . .
H22A H 0.726292 0.458931 0.558145 0.095 Uiso 1 1 calc R U . . .
H22B H 0.672434 0.508934 0.593192 0.095 Uiso 1 1 calc R U . . .
H22C H 0.688205 0.537427 0.527164 0.095 Uiso 1 1 calc R U . . .
C23 C 0.49703(17) 0.4242(2) 0.41629(14) 0.0475(8) Uani 1 1 d . . . . .
H23A H 0.502359 0.486242 0.409307 0.071 Uiso 1 1 calc R U . . .
H23B H 0.453261 0.412755 0.428080 0.071 Uiso 1 1 calc R U . . .
H23C H 0.505350 0.392304 0.379852 0.071 Uiso 1 1 calc R U . . .
P30 P 0.59354(13) 0.00486(12) 0.37274(12) 0.0535(6) Uani 0.540(3) 1 d D U P B 1
C31 C 0.5811(6) -0.0310(6) 0.4495(4) 0.084(3) Uani 0.540(3) 1 d D U P B 1
H31A H 0.613316 -0.004343 0.476223 0.125 Uiso 0.540(3) 1 calc R U P B 1
H31B H 0.584860 -0.094025 0.451798 0.125 Uiso 0.540(3) 1 calc R U P B 1
H31C H 0.538369 -0.013519 0.461341 0.125 Uiso 0.540(3) 1 calc R U P B 1
C32 C 0.6720(4) -0.0400(6) 0.3569(5) 0.079(3) Uani 0.540(3) 1 d D U P B 1
H32A H 0.680656 -0.031107 0.314960 0.118 Uiso 0.540(3) 1 calc R U P B 1
H32B H 0.672479 -0.102003 0.365745 0.118 Uiso 0.540(3) 1 calc R U P B 1
H32C H 0.704931 -0.010834 0.381515 0.118 Uiso 0.540(3) 1 calc R U P B 1
C33 C 0.5434(4) -0.0777(5) 0.3332(4) 0.082(3) Uani 0.540(3) 1 d D . P B 1
H33A H 0.498990 -0.071878 0.344784 0.123 Uiso 0.540(3) 1 calc R U P B 1
H33B H 0.559103 -0.135600 0.343561 0.123 Uiso 0.540(3) 1 calc R U P B 1
H33C H 0.545754 -0.069044 0.290293 0.123 Uiso 0.540(3) 1 calc R U P B 1
P34 P 0.66174(17) 0.2000(2) 0.36774(15) 0.0446(7) Uani 0.540(3) 1 d D U P B 1
C35 C 0.7031(3) 0.1801(7) 0.4403(3) 0.094(4) Uani 0.540(3) 1 d D . P B 1
H35A H 0.677634 0.204020 0.471985 0.141 Uiso 0.540(3) 1 calc R U P B 1
H35B H 0.745111 0.208067 0.441028 0.141 Uiso 0.540(3) 1 calc R U P B 1
H35C H 0.708476 0.117768 0.446292 0.141 Uiso 0.540(3) 1 calc R U P B 1
C36 C 0.7290(6) 0.1752(10) 0.3204(6) 0.072(5) Uani 0.540(3) 1 d D U P B 1
H36A H 0.736546 0.112683 0.320385 0.108 Uiso 0.540(3) 1 calc R U P B 1
H36B H 0.767441 0.204938 0.335808 0.108 Uiso 0.540(3) 1 calc R U P B 1
H36C H 0.718905 0.194778 0.279902 0.108 Uiso 0.540(3) 1 calc R U P B 1
C37 C 0.6641(4) 0.3167(4) 0.3674(5) 0.097(4) Uani 0.540(3) 1 d D . P B 1
H37A H 0.650238 0.338058 0.328144 0.146 Uiso 0.540(3) 1 calc R U P B 1
H37B H 0.707842 0.336275 0.376610 0.146 Uiso 0.540(3) 1 calc R U P B 1
H37C H 0.635569 0.339149 0.397216 0.146 Uiso 0.540(3) 1 calc R U P B 1
P38 P 0.56355(11) 0.13511(17) 0.25880(9) 0.0438(5) Uani 0.540(3) 1 d D U P B 1
C39 C 0.6230(5) 0.0745(9) 0.2173(6) 0.084(5) Uani 0.540(3) 1 d D U P B 1
H39A H 0.665488 0.099015 0.225483 0.126 Uiso 0.540(3) 1 calc R U P B 1
H39B H 0.612362 0.078364 0.174781 0.126 Uiso 0.540(3) 1 calc R U P B 1
H39C H 0.622664 0.013712 0.229619 0.126 Uiso 0.540(3) 1 calc R U P B 1
C40 C 0.5709(6) 0.2379(5) 0.2220(4) 0.114(5) Uani 0.540(3) 1 d D . P B 1
H40A H 0.580140 0.228415 0.180279 0.171 Uiso 0.540(3) 1 calc R U P B 1
H40B H 0.605724 0.271116 0.241160 0.171 Uiso 0.540(3) 1 calc R U P B 1
H40C H 0.530812 0.270138 0.224634 0.171 Uiso 0.540(3) 1 calc R U P B 1
C41 C 0.4919(3) 0.0959(8) 0.2231(3) 0.091(4) Uani 0.540(3) 1 d D . P B 1
H41A H 0.455420 0.129678 0.236292 0.137 Uiso 0.540(3) 1 calc R U P B 1
H41B H 0.485848 0.034960 0.233300 0.137 Uiso 0.540(3) 1 calc R U P B 1
H41C H 0.494933 0.101606 0.180050 0.137 Uiso 0.540(3) 1 calc R U P B 1
P30' P 0.61665(10) 0.02433(13) 0.39989(11) 0.0382(5) Uani 0.460(3) 1 d D U P B
2
C31' C 0.5606(6) -0.0405(11) 0.4426(6) 0.084(4) Uiso 0.460(3) 1 d D U P B 2
H31D H 0.537421 -0.002631 0.469117 0.126 Uiso 0.460(3) 1 calc R U P B 2
H31E H 0.584479 -0.083865 0.466012 0.126 Uiso 0.460(3) 1 calc R U P B 2
H31F H 0.530214 -0.069605 0.415277 0.126 Uiso 0.460(3) 1 calc R U P B 2
C32' C 0.6514(6) -0.0617(8) 0.3549(6) 0.084(4) Uiso 0.460(3) 1 d D U P B 2
H32D H 0.617592 -0.089134 0.330402 0.125 Uiso 0.460(3) 1 calc R U P B 2
H32E H 0.671664 -0.104981 0.381085 0.125 Uiso 0.460(3) 1 calc R U P B 2
H32F H 0.683406 -0.036742 0.329327 0.125 Uiso 0.460(3) 1 calc R U P B 2
C33' C 0.6805(4) 0.0377(5) 0.4550(3) 0.057(2) Uiso 0.460(3) 1 d D . P B 2
H33D H 0.718035 0.062072 0.436346 0.086 Uiso 0.460(3) 1 calc R U P B 2
H33E H 0.691558 -0.018564 0.472466 0.086 Uiso 0.460(3) 1 calc R U P B 2
H33F H 0.666651 0.076925 0.486130 0.086 Uiso 0.460(3) 1 calc R U P B 2
P34' P 0.6543(2) 0.2196(3) 0.3496(2) 0.0513(10) Uani 0.460(3) 1 d D U P B 2
C35' C 0.6466(5) 0.3100(6) 0.2989(4) 0.085(3) Uiso 0.460(3) 1 d D . P B 2
H35D H 0.637239 0.288488 0.258677 0.127 Uiso 0.460(3) 1 calc R U P B 2
H35E H 0.686696 0.342796 0.299493 0.127 Uiso 0.460(3) 1 calc R U P B 2
H35F H 0.611840 0.347730 0.310957 0.127 Uiso 0.460(3) 1 calc R U P B 2
C36' C 0.7294(8) 0.1728(11) 0.3237(6) 0.062(5) Uiso 0.460(3) 1 d D U P B 2
H36D H 0.745010 0.128905 0.352032 0.094 Uiso 0.460(3) 1 calc R U P B 2
H36E H 0.761517 0.218513 0.320639 0.094 Uiso 0.460(3) 1 calc R U P B 2
H36F H 0.721684 0.146023 0.284795 0.094 Uiso 0.460(3) 1 calc R U P B 2
C37' C 0.6870(5) 0.2719(6) 0.4171(4) 0.070(2) Uiso 0.460(3) 1 d D . P B 2
H37D H 0.657637 0.317123 0.429575 0.104 Uiso 0.460(3) 1 calc R U P B 2
H37E H 0.728553 0.297665 0.409071 0.104 Uiso 0.460(3) 1 calc R U P B 2
H37F H 0.692313 0.228736 0.448670 0.104 Uiso 0.460(3) 1 calc R U P B 2
P38' P 0.55530(15) 0.0928(3) 0.26925(11) 0.0556(8) Uani 0.460(3) 1 d D U P B 2
C39' C 0.6203(6) 0.0678(9) 0.2201(8) 0.073(5) Uiso 0.460(3) 1 d D U P B 2
H39D H 0.602814 0.040974 0.183736 0.109 Uiso 0.460(3) 1 calc R U P B 2
H39E H 0.650324 0.027890 0.240092 0.109 Uiso 0.460(3) 1 calc R U P B 2
H39F H 0.642684 0.121261 0.210163 0.109 Uiso 0.460(3) 1 calc R U P B 2
C40' C 0.5080(5) -0.0037(6) 0.2569(5) 0.080(3) Uiso 0.460(3) 1 d D . P B 2
H40D H 0.463616 0.007909 0.266581 0.120 Uiso 0.460(3) 1 calc R U P B 2
H40E H 0.525022 -0.050413 0.282186 0.120 Uiso 0.460(3) 1 calc R U P B 2
H40F H 0.509830 -0.020947 0.215222 0.120 Uiso 0.460(3) 1 calc R U P B 2
C41' C 0.5110(6) 0.1679(7) 0.2204(5) 0.090(3) Uiso 0.460(3) 1 d D . P B 2
H41D H 0.515933 0.150659 0.179027 0.135 Uiso 0.460(3) 1 calc R U P B 2
H41E H 0.527724 0.226528 0.226339 0.135 Uiso 0.460(3) 1 calc R U P B 2
H41F H 0.465667 0.166640 0.229632 0.135 Uiso 0.460(3) 1 calc R U P B 2


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 P38' 2.138(2) . ?
Fe1 P30 2.1598(17) . ?
Fe1 P34 2.164(4) . ?
Fe1 P34' 2.193(5) . ?
Fe1 P30' 2.2282(18) . ?
Fe1 P38 2.241(2) . ?
Fe1 Al1 2.2729(8) . ?
Al1 N3 1.835(2) . ?
Al1 N1 1.838(2) . ?
N1 C1 1.397(4) . ?
N1 C6 1.444(3) . ?
C1 C2 1.401(4) . ?
C1 C4 1.432(4) . ?
C2 C3 1.391(4) . ?
C3 N3 1.402(3) . ?
C3 C5 1.426(4) . ?
N3 C15 1.439(3) . ?
C6 C11 1.395(4) . ?
C6 C7 1.398(4) . ?
C7 C8 1.394(4) . ?
C7 C12 1.505(4) . ?
C8 C9 1.383(5) . ?
C9 C10 1.378(5) . ?
C9 C13 1.515(4) . ?
C10 C11 1.394(4) . ?
C11 C14 1.504(4) . ?
C15 C20 1.402(4) . ?
C15 C16 1.404(4) . ?
C16 C17 1.395(4) . ?
C16 C21 1.500(4) . ?
C17 C18 1.379(5) . ?
C18 C19 1.387(4) . ?
C18 C22 1.505(4) . ?
C19 C20 1.390(4) . ?
C20 C23 1.508(4) . ?
P30 C32 1.832(7) . ?
P30 C31 1.848(8) . ?
P30 C33 1.862(8) . ?
P34 C37 1.806(7) . ?
P34 C36 1.839(7) . ?
P34 C35 1.852(7) . ?
P38 C41 1.786(7) . ?
P38 C40 1.803(7) . ?
P38 C39 1.841(7) . ?
P30' C33' 1.807(7) . ?
P30' C32' 1.839(10) . ?
P30' C31' 1.842(10) . ?
P34' C35' 1.811(9) . ?
P34' C37' 1.836(9) . ?
P34' C36' 1.847(10) . ?
P38' C40' 1.808(9) . ?
P38' C39' 1.828(11) . ?
P38' C41' 1.832(9) . ?

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
P30 Fe1 P34 101.30(10) . . ?
P38' Fe1 P34' 101.02(16) . . ?
P38' Fe1 P30' 100.09(10) . . ?
P34' Fe1 P30' 97.81(10) . . ?
P30 Fe1 P38 97.56(8) . . ?
P34 Fe1 P38 97.27(11) . . ?
P38' Fe1 Al1 119.32(8) . . ?
P30 Fe1 Al1 118.17(6) . . ?
P34 Fe1 Al1 120.02(10) . . ?
P34' Fe1 Al1 118.62(13) . . ?
P30' Fe1 Al1 116.20(6) . . ?
P38 Fe1 Al1 118.17(7) . . ?
N3 Al1 N1 99.53(10) . . ?
N3 Al1 Fe1 129.48(8) . . ?
N1 Al1 Fe1 130.99(8) . . ?
C1 N1 C6 114.4(2) . . ?
C1 N1 Al1 123.70(19) . . ?
C6 N1 Al1 121.73(17) . . ?
N1 C1 C2 121.0(3) . . ?
N1 C1 C4 120.1(3) . . ?
C2 C1 C4 119.0(3) . . ?
C3 C2 C1 129.8(3) . . ?
C2 C3 N3 120.3(2) . . ?
C2 C3 C5 118.9(3) . . ?
N3 C3 C5 120.8(3) . . ?
C3 N3 C15 114.2(2) . . ?
C3 N3 Al1 124.02(18) . . ?
C15 N3 Al1 121.06(17) . . ?
C11 C6 C7 120.2(2) . . ?
C11 C6 N1 120.4(2) . . ?
C7 C6 N1 119.3(3) . . ?
C8 C7 C6 119.0(3) . . ?
C8 C7 C12 120.2(3) . . ?
C6 C7 C12 120.8(3) . . ?
C9 C8 C7 121.6(3) . . ?
C10 C9 C8 118.4(3) . . ?
C10 C9 C13 120.8(3) . . ?
C8 C9 C13 120.8(3) . . ?
C9 C10 C11 122.0(3) . . ?
C10 C11 C6 118.8(3) . . ?
C10 C11 C14 120.2(3) . . ?
C6 C11 C14 121.0(3) . . ?
C20 C15 C16 119.7(3) . . ?
C20 C15 N3 118.8(2) . . ?
C16 C15 N3 121.4(2) . . ?
C17 C16 C15 118.5(3) . . ?
C17 C16 C21 120.7(3) . . ?
C15 C16 C21 120.9(3) . . ?
C18 C17 C16 122.7(3) . . ?
C17 C18 C19 117.8(3) . . ?
C17 C18 C22 121.0(3) . . ?
C19 C18 C22 121.2(3) . . ?
C18 C19 C20 121.9(3) . . ?
C19 C20 C15 119.4(3) . . ?
C19 C20 C23 120.3(3) . . ?
C15 C20 C23 120.4(3) . . ?
C32 P30 C31 103.2(4) . . ?
C32 P30 C33 98.1(4) . . ?
C31 P30 C33 98.5(4) . . ?
C32 P30 Fe1 123.0(3) . . ?
C31 P30 Fe1 113.0(3) . . ?
C33 P30 Fe1 117.3(3) . . ?
C37 P34 C36 100.6(5) . . ?
C37 P34 C35 99.1(5) . . ?
C36 P34 C35 97.8(5) . . ?
C37 P34 Fe1 117.4(3) . . ?
C36 P34 Fe1 123.6(6) . . ?
C35 P34 Fe1 114.0(3) . . ?
C41 P38 C40 100.1(5) . . ?
C41 P38 C39 99.8(5) . . ?
C40 P38 C39 98.3(5) . . ?
C41 P38 Fe1 118.2(3) . . ?
C40 P38 Fe1 115.8(3) . . ?
C39 P38 Fe1 120.7(5) . . ?
C33' P30' C32' 99.5(5) . . ?
C33' P30' C31' 99.9(5) . . ?
C32' P30' C31' 99.6(6) . . ?
C33' P30' Fe1 120.7(3) . . ?
C32' P30' Fe1 121.4(5) . . ?
C31' P30' Fe1 111.8(5) . . ?
C35' P34' C37' 102.0(5) . . ?
C35' P34' C36' 99.2(6) . . ?
C37' P34' C36' 97.9(6) . . ?
C35' P34' Fe1 116.1(4) . . ?
C37' P34' Fe1 117.3(4) . . ?
C36' P34' Fe1 120.7(7) . . ?
C40' P38' C39' 98.5(6) . . ?
C40' P38' C41' 99.7(5) . . ?
C39' P38' C41' 98.1(6) . . ?
C40' P38' Fe1 118.4(4) . . ?
C39' P38' Fe1 124.1(6) . . ?
C41' P38' Fe1 113.7(4) . . ?

_refine_diff_density_max         0.694
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.056


