# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

 
data_cmpd4
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C75 H96 Al2 B2 Fe2 N4 O10' 
_chemical_formula_weight          1400.84 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0033   0.0016 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'H'  'H'   0.0000   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'B'  'B'   0.0013   0.0007 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'N'  'N'   0.0061   0.0033 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'O'  'O'   0.0106   0.0060 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Al'  'Al'   0.0645   0.0514 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Fe'  'Fe'   0.3463   0.8444 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            monoclinic 
_symmetry_space_group_name_H-M    P2(1)/n 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x+1/2, y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x-1/2, -y-1/2, z-1/2' 
 
_cell_length_a                    12.057(2) 
_cell_length_b                    12.316(3) 
_cell_length_c                    25.080(5) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  91.93(3) 
_cell_angle_gamma                 90.00 
_cell_volume                      3722.1(13) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     100(2) 
_cell_measurement_reflns_used     6684 
_cell_measurement_theta_min       2.92 
_cell_measurement_theta_max       25.50 
 
_exptl_crystal_description        'block' 
_exptl_crystal_colour             'colourless' 
_exptl_crystal_size_max           0.10 
_exptl_crystal_size_mid           0.02 
_exptl_crystal_size_min           0.02 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.250 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1484 
_exptl_absorpt_coefficient_mu     0.472 
_exptl_absorpt_correction_type    'multi-scan' 
_exptl_absorpt_correction_T_min   0.951 
_exptl_absorpt_correction_T_max   0.990 
_exptl_absorpt_process_details    'XDS' 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       100(2) 
_diffrn_radiation_wavelength      0.71090 
_diffrn_radiation_type            Synchrotron
_diffrn_radiation_source          'Australian Synchrotron' 
_diffrn_radiation_monochromator   ? 
_diffrn_measurement_device_type   'ADSC Quantum 210r' 
_diffrn_measurement_method        ? 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             26078 
_diffrn_reflns_av_R_equivalents   0.0558 
_diffrn_reflns_av_sigmaI/netI     0.0390 
_diffrn_reflns_limit_h_min        -14 
_diffrn_reflns_limit_h_max        14 
_diffrn_reflns_limit_k_min        -14 
_diffrn_reflns_limit_k_max        14 
_diffrn_reflns_limit_l_min        -30 
_diffrn_reflns_limit_l_max        30 
_diffrn_reflns_theta_min          2.92 
_diffrn_reflns_theta_max          25.50 
_reflns_number_total              6684 
_reflns_number_gt                 5626 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'Blu-Ice (McPhillips, 2002)' 
_computing_cell_refinement        'XDS (Kabsch, 1993)' 
_computing_data_reduction         'XDS (Kabsch, 1993)' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'X-Seed' 
_computing_publication_material   'CifTAB'
 
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
 During the course of refinement, 1 molecule was located in the asymmetric unit
 and its C positions refined isotropically at 50% occupancy.
 The CH2 units of one THF molecule were found to be disordered over 2 sites.
 This disorder was modelled and the C atoms of the major set refined
 anisotropically, while those of the minor set were refined isotropically.
 The low value (96.5%) for completeness of data to theta = 25.5 deg. arises 
 from hardware constraints associated with the diffractometer used at the 
 Australian Synchrotron. 
 Its minimum crystal to detector distance is 72 mm and its
 goniometer only rotates about the phi axis. 
 
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc  
_refine_ls_weighting_details 
 'calc w=1/[σ²(Fo²)+(0.0644P)²+4.5789P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          6684 
_refine_ls_number_parameters      451 
_refine_ls_number_restraints      22 
_refine_ls_R_factor_all           0.0606 
_refine_ls_R_factor_gt            0.0496 
_refine_ls_wR_factor_ref          0.1284 
_refine_ls_wR_factor_gt           0.1215 
_refine_ls_goodness_of_fit_ref    1.026 
_refine_ls_restrained_S_all       1.031 
_refine_ls_shift/su_max           0.000 
_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_symmetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Fe1 Fe 0.82907(3) 0.36471(3) 0.533535(14) 0.01897(12) Uani 1 1 d . . . 
Al1 Al 1.01625(6) 0.37984(6) 0.56763(3) 0.01726(17) Uani 1 1 d . . . 
O4 O 0.59851(18) 0.35727(19) 0.49068(8) 0.0382(5) Uani 1 1 d . . . 
O5 O 1.11828(15) 0.31445(15) 0.52049(7) 0.0234(4) Uani 1 1 d D . . 
O2 O 0.8616(2) 0.13038(16) 0.55068(8) 0.0373(5) Uani 1 1 d . . . 
O3 O 0.78325(18) 0.49852(18) 0.62713(8) 0.0366(5) Uani 1 1 d . . . 
N2 N 1.07533(17) 0.24433(17) 0.67574(8) 0.0178(4) Uani 1 1 d . A . 
C2 C 1.1415(2) 0.6014(2) 0.67102(9) 0.0195(5) Uani 1 1 d . . . 
C5 C 1.3600(2) 0.6242(2) 0.63816(10) 0.0243(6) Uani 1 1 d . . . 
H5 H 1.4343 0.6331 0.6274 0.029 Uiso 1 1 calc R . . 
N1 N 1.16639(17) 0.40442(16) 0.67600(8) 0.0168(4) Uani 1 1 d . A . 
C13 C 1.1958(2) 0.3479(2) 0.72288(10) 0.0208(5) Uani 1 1 d . . . 
H13 H 1.2462 0.3727 0.7502 0.025 Uiso 1 1 calc R . . 
C30 C 0.6892(2) 0.3588(2) 0.50768(10) 0.0251(6) Uani 1 1 d . . . 
C3 C 1.1843(2) 0.7032(2) 0.65789(10) 0.0226(5) Uani 1 1 d . . . 
H3 H 1.1390 0.7659 0.6607 0.027 Uiso 1 1 calc R . . 
C15 C 1.0020(2) 0.1530(2) 0.66989(10) 0.0189(5) Uani 1 1 d . . . 
C9 C 1.4776(2) 0.4225(3) 0.60413(12) 0.0334(7) Uani 1 1 d . . . 
H9A H 1.4333 0.4316 0.5709 0.050 Uiso 1 1 calc R . . 
H9B H 1.5167 0.3529 0.6034 0.050 Uiso 1 1 calc R . . 
H9C H 1.5316 0.4817 0.6077 0.050 Uiso 1 1 calc R . . 
C14 C 1.1409(2) 0.2527(2) 0.72284(9) 0.0202(5) Uani 1 1 d . . . 
H14 H 1.1457 0.1997 0.7503 0.024 Uiso 1 1 calc R . . 
C4 C 1.2915(2) 0.7137(2) 0.64087(10) 0.0262(6) Uani 1 1 d . . . 
H4 H 1.3184 0.7831 0.6310 0.031 Uiso 1 1 calc R . . 
C6 C 1.3215(2) 0.5206(2) 0.65107(9) 0.0205(5) Uani 1 1 d . . . 
C24 C 1.1430(2) 0.0622(2) 0.61121(10) 0.0244(6) Uani 1 1 d . . . 
H24 H 1.1536 0.1374 0.5972 0.029 Uiso 1 1 calc R . . 
C21 C 0.8629(2) 0.2565(2) 0.72497(12) 0.0294(6) Uani 1 1 d . . . 
H21 H 0.9109 0.3184 0.7142 0.035 Uiso 1 1 calc R . . 
C28 C 0.8485(2) 0.2236(2) 0.54577(10) 0.0258(6) Uani 1 1 d . . . 
C1 C 1.2112(2) 0.5104(2) 0.66583(9) 0.0181(5) Uani 1 1 d . . . 
C20 C 0.9003(2) 0.1564(2) 0.69541(11) 0.0244(6) Uani 1 1 d . . . 
C10 C 1.0248(2) 0.5898(2) 0.69123(10) 0.0220(5) Uani 1 1 d . . . 
H10 H 0.9917 0.5229 0.6746 0.026 Uiso 1 1 calc R . . 
C29 C 0.8020(2) 0.4423(2) 0.59151(11) 0.0256(6) Uani 1 1 d . . . 
C11 C 0.9486(2) 0.6844(2) 0.67640(11) 0.0274(6) Uani 1 1 d . . . 
H11A H 0.9735 0.7496 0.6958 0.041 Uiso 1 1 calc R . . 
H11B H 0.8725 0.6669 0.6860 0.041 Uiso 1 1 calc R . . 
H11C H 0.9507 0.6978 0.6379 0.041 Uiso 1 1 calc R . . 
B1 B 1.0880(2) 0.3413(2) 0.64401(11) 0.0170(5) Uani 1 1 d . . . 
C23 C 0.7423(3) 0.2863(3) 0.70995(12) 0.0341(7) Uani 1 1 d . . . 
H23A H 0.7322 0.2877 0.6710 0.051 Uiso 1 1 calc R . . 
H23B H 0.7253 0.3581 0.7244 0.051 Uiso 1 1 calc R . . 
H23C H 0.6923 0.2322 0.7248 0.051 Uiso 1 1 calc R . . 
C26 C 1.2421(3) 0.0367(3) 0.64836(12) 0.0345(7) Uani 1 1 d . . . 
H26A H 1.2449 0.0888 0.6779 0.052 Uiso 1 1 calc R . . 
H26B H 1.3106 0.0418 0.6285 0.052 Uiso 1 1 calc R . . 
H26C H 1.2347 -0.0370 0.6626 0.052 Uiso 1 1 calc R . . 
C16 C 1.0356(2) 0.0618(2) 0.64096(10) 0.0215(5) Uani 1 1 d . . . 
C31 C 1.2391(4) 0.3298(14) 0.5281(4) 0.033(4) Uani 0.712(10) 1 d PD A 1 
H31A H 1.2609 0.3293 0.5666 0.039 Uiso 0.712(10) 1 calc PR A 1 
H31B H 1.2625 0.3996 0.5125 0.039 Uiso 0.712(10) 1 calc PR A 1 
C27 C 0.8909(2) 0.4275(2) 0.48266(10) 0.0194(5) Uani 1 1 d . . . 
C25 C 1.1414(3) -0.0149(2) 0.56334(11) 0.0327(7) Uani 1 1 d . . . 
H25A H 1.1420 -0.0902 0.5760 0.049 Uiso 1 1 calc R . . 
H25B H 1.2071 -0.0018 0.5422 0.049 Uiso 1 1 calc R . . 
H25C H 1.0743 -0.0020 0.5411 0.049 Uiso 1 1 calc R . . 
C34 C 1.0954(4) 0.2319(5) 0.47874(19) 0.0239(11) Uani 0.712(10) 1 d PD A 1 
H34A H 1.0392 0.2583 0.4521 0.029 Uiso 0.712(10) 1 calc PR A 1 
H34B H 1.0689 0.1633 0.4945 0.029 Uiso 0.712(10) 1 calc PR A 1 
C19 C 0.8340(2) 0.0633(2) 0.69324(12) 0.0300(6) Uani 1 1 d . . . 
H19 H 0.7649 0.0631 0.7104 0.036 Uiso 1 1 calc R . . 
C17 C 0.9658(2) -0.0287(2) 0.64010(11) 0.0257(6) Uani 1 1 d . . . 
H17 H 0.9866 -0.0916 0.6209 0.031 Uiso 1 1 calc R . . 
C18 C 0.8675(2) -0.0285(2) 0.66640(11) 0.0290(6) Uani 1 1 d . . . 
H18 H 0.8225 -0.0918 0.6661 0.035 Uiso 1 1 calc R . . 
C33 C 1.2079(7) 0.2160(8) 0.4535(5) 0.040(3) Uani 0.712(10) 1 d P A 1 
H33A H 1.2185 0.2686 0.4242 0.048 Uiso 0.712(10) 1 calc PR A 1 
H33B H 1.2156 0.1414 0.4394 0.048 Uiso 0.712(10) 1 calc PR A 1 
C32 C 1.2899(4) 0.2368(4) 0.50021(17) 0.0324(13) Uani 0.712(10) 1 d P A 1 
H32A H 1.2965 0.1725 0.5238 0.039 Uiso 0.712(10) 1 calc PR A 1 
H32B H 1.3642 0.2559 0.4875 0.039 Uiso 0.712(10) 1 calc PR A 1 
O1 O 0.93413(15) 0.47714(14) 0.44611(7) 0.0212(4) Uani 1 1 d . . . 
C7 C 1.4009(2) 0.4248(2) 0.65163(11) 0.0250(6) Uani 1 1 d . . . 
H7 H 1.3558 0.3566 0.6508 0.030 Uiso 1 1 calc R . . 
C12 C 1.0273(3) 0.5737(3) 0.75195(11) 0.0330(7) Uani 1 1 d . . . 
H12A H 1.0737 0.5107 0.7613 0.050 Uiso 1 1 calc R . . 
H12B H 0.9517 0.5613 0.7638 0.050 Uiso 1 1 calc R . . 
H12C H 1.0582 0.6386 0.7695 0.050 Uiso 1 1 calc R . . 
C8 C 1.4719(3) 0.4259(3) 0.70373(12) 0.0349(7) Uani 1 1 d . . . 
H8A H 1.5223 0.4884 0.7037 0.052 Uiso 1 1 calc R . . 
H8B H 1.5153 0.3588 0.7065 0.052 Uiso 1 1 calc R . . 
H8C H 1.4234 0.4314 0.7342 0.052 Uiso 1 1 calc R . . 
C22 C 0.8783(3) 0.2422(3) 0.78542(13) 0.0417(8) Uani 1 1 d . . . 
H22A H 0.8339 0.1803 0.7970 0.063 Uiso 1 1 calc R . . 
H22B H 0.8540 0.3082 0.8035 0.063 Uiso 1 1 calc R . . 
H22C H 0.9568 0.2288 0.7945 0.063 Uiso 1 1 calc R . . 
C41 C 0.5675(6) 0.0755(6) 0.5115(3) 0.0511(18) Uiso 0.50 1 d PD B -1 
H41 H 0.6200 0.1231 0.5283 0.061 Uiso 0.50 1 calc PR B -1 
C40 C 0.5366(7) 0.0913(7) 0.4582(3) 0.064(2) Uiso 0.50 1 d PD B -1 
H40 H 0.5666 0.1503 0.4390 0.077 Uiso 0.50 1 calc PR B -1 
C39 C 0.4623(11) 0.0213(9) 0.4331(3) 0.098(4) Uiso 0.50 1 d PD B -1 
H39 H 0.4409 0.0317 0.3967 0.118 Uiso 0.50 1 calc PR B -1 
C35 C 0.5578(14) -0.0228(13) 0.5993(3) 0.141(6) Uiso 0.50 1 d PD B -1 
H35A H 0.6390 -0.0243 0.6030 0.212 Uiso 0.50 1 calc PR B -1 
H35B H 0.5276 -0.0912 0.6124 0.212 Uiso 0.50 1 calc PR B -1 
H35C H 0.5291 0.0378 0.6201 0.212 Uiso 0.50 1 calc PR B -1 
C32A C 1.2971(9) 0.3068(10) 0.4819(4) 0.034(3) Uiso 0.288(10) 1 d PD A 2 
H32C H 1.3007 0.3725 0.4592 0.040 Uiso 0.288(10) 1 calc PR A 2 
H32D H 1.3728 0.2781 0.4890 0.040 Uiso 0.288(10) 1 calc PR A 2 
C33A C 1.2192(13) 0.2207(18) 0.4575(14) 0.044(10) Uiso 0.288(10) 1 d PD A 2 
H33C H 1.2301 0.2125 0.4187 0.053 Uiso 0.288(10) 1 calc PR A 2 
H33D H 1.2302 0.1495 0.4752 0.053 Uiso 0.288(10) 1 calc PR A 2 
C34A C 1.1047(13) 0.2674(14) 0.4682(4) 0.042(5) Uiso 0.288(10) 1 d PD A 2 
H34C H 1.0832 0.3231 0.4414 0.050 Uiso 0.288(10) 1 calc PR A 2 
H34D H 1.0476 0.2095 0.4677 0.050 Uiso 0.288(10) 1 calc PR A 2 
C31A C 1.2362(7) 0.328(3) 0.5335(6) 0.020(7) Uiso 0.288(10) 1 d PD A 2 
H31C H 1.2608 0.2764 0.5616 0.024 Uiso 0.288(10) 1 calc PR A 2 
H31D H 1.2514 0.4030 0.5464 0.024 Uiso 0.288(10) 1 calc PR A 2 
C38 C 0.4193(8) -0.0639(8) 0.4614(3) 0.082(3) Uiso 0.50 1 d PD B -1 
H38 H 0.3692 -0.1131 0.4441 0.098 Uiso 0.50 1 calc PR B -1 
C37 C 0.4487(7) -0.0787(6) 0.5155(3) 0.059(2) Uiso 0.50 1 d PD B -1 
H37 H 0.4177 -0.1370 0.5349 0.071 Uiso 0.50 1 calc PR B -1 
C36 C 0.5233(8) -0.0080(7) 0.5406(2) 0.076(3) Uiso 0.50 1 d PD B -1 
 
 
_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 C27 1.687(3) . ? 
Fe1 C28 1.778(3) . ? 
Fe1 C29 1.779(3) . ? 
Fe1 C30 1.788(3) . ? 
Fe1 Al1 2.3936(10) . ? 
Al1 O1 1.8956(19) 3_766 ? 
Al1 O5 1.9125(19) . ? 
Al1 B1 2.128(3) . ? 
O4 C30 1.160(4) . ? 
O5 C34A 1.438(7) . ? 
O5 C31A 1.458(8) . ? 
O5 C31 1.475(5) . ? 
O5 C34 1.479(4) . ? 
O2 C28 1.166(3) . ? 
O3 C29 1.159(3) . ? 
N2 C14 1.403(3) . ? 
N2 C15 1.436(3) . ? 
N2 B1 1.446(3) . ? 
C2 C3 1.399(4) . ? 
C2 C1 1.410(4) . ? 
C2 C10 1.518(4) . ? 
C5 C4 1.380(4) . ? 
C5 C6 1.400(4) . ? 
N1 C13 1.401(3) . ? 
N1 C1 1.439(3) . ? 
N1 B1 1.446(3) . ? 
C13 C14 1.347(4) . ? 
C3 C4 1.381(4) . ? 
C15 C20 1.403(4) . ? 
C15 C16 1.404(4) . ? 
C9 C7 1.533(4) . ? 
C6 C1 1.398(4) . ? 
C6 C7 1.519(4) . ? 
C24 C16 1.516(4) . ? 
C24 C26 1.523(4) . ? 
C24 C25 1.530(4) . ? 
C21 C20 1.515(4) . ? 
C21 C22 1.531(4) . ? 
C21 C23 1.535(4) . ? 
C20 C19 1.398(4) . ? 
C10 C11 1.522(4) . ? 
C10 C12 1.535(4) . ? 
C16 C17 1.396(4) . ? 
C31 C32 1.486(14) . ? 
C27 O1 1.232(3) . ? 
C34 C33 1.529(8) . ? 
C19 C18 1.383(4) . ? 
C17 C18 1.375(4) . ? 
C33 C32 1.529(12) . ? 
O1 Al1 1.8956(19) 3_766 ? 
C7 C8 1.538(4) . ? 
C41 C36 1.378(6) . ? 
C41 C40 1.391(6) . ? 
C40 C39 1.379(6) . ? 
C39 C38 1.377(6) . ? 
C35 C36 1.527(6) . ? 
C32A C33A 1.531(8) . ? 
C32A C31A 1.532(8) . ? 
C33A C34A 1.527(8) . ? 
C38 C37 1.402(6) . ? 
C37 C36 1.388(6) . ? 
 
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 
C27 Fe1 C28 121.31(12) . . ? 
C27 Fe1 C29 118.02(12) . . ? 
C28 Fe1 C29 114.22(12) . . ? 
C27 Fe1 C30 100.35(12) . . ? 
C28 Fe1 C30 98.04(13) . . ? 
C29 Fe1 C30 96.97(13) . . ? 
C27 Fe1 Al1 78.42(9) . . ? 
C28 Fe1 Al1 84.12(9) . . ? 
C29 Fe1 Al1 82.12(9) . . ? 
C30 Fe1 Al1 177.84(9) . . ? 
O1 Al1 O5 93.75(8) 3_766 . ? 
O1 Al1 B1 104.46(10) 3_766 . ? 
O5 Al1 B1 102.24(10) . . ? 
O1 Al1 Fe1 107.87(6) 3_766 . ? 
O5 Al1 Fe1 111.39(6) . . ? 
B1 Al1 Fe1 130.82(9) . . ? 
C34A O5 C31A 109.3(9) . . ? 
C34A O5 C31 104.6(8) . . ? 
C31A O5 C31 5.4(11) . . ? 
C34A O5 C34 20.7(6) . . ? 
C31A O5 C34 113.3(9) . . ? 
C31 O5 C34 109.9(5) . . ? 
C34A O5 Al1 132.6(7) . . ? 
C31A O5 Al1 117.1(7) . . ? 
C31 O5 Al1 121.2(4) . . ? 
C34 O5 Al1 128.2(2) . . ? 
C14 N2 C15 118.1(2) . . ? 
C14 N2 B1 109.6(2) . . ? 
C15 N2 B1 131.8(2) . . ? 
C3 C2 C1 117.7(2) . . ? 
C3 C2 C10 121.1(2) . . ? 
C1 C2 C10 121.2(2) . . ? 
C4 C5 C6 120.9(3) . . ? 
C13 N1 C1 120.9(2) . . ? 
C13 N1 B1 109.9(2) . . ? 
C1 N1 B1 129.2(2) . . ? 
C14 C13 N1 108.7(2) . . ? 
O4 C30 Fe1 178.6(3) . . ? 
C4 C3 C2 120.9(2) . . ? 
C20 C15 C16 122.1(2) . . ? 
C20 C15 N2 118.3(2) . . ? 
C16 C15 N2 119.5(2) . . ? 
C13 C14 N2 109.1(2) . . ? 
C5 C4 C3 120.5(2) . . ? 
C1 C6 C5 118.0(2) . . ? 
C1 C6 C7 122.1(2) . . ? 
C5 C6 C7 119.8(2) . . ? 
C16 C24 C26 111.4(2) . . ? 
C16 C24 C25 113.3(2) . . ? 
C26 C24 C25 109.9(2) . . ? 
C20 C21 C22 111.3(2) . . ? 
C20 C21 C23 111.7(3) . . ? 
C22 C21 C23 110.7(2) . . ? 
O2 C28 Fe1 176.1(2) . . ? 
C6 C1 C2 121.9(2) . . ? 
C6 C1 N1 119.7(2) . . ? 
C2 C1 N1 118.4(2) . . ? 
C19 C20 C15 117.7(2) . . ? 
C19 C20 C21 120.5(3) . . ? 
C15 C20 C21 121.8(2) . . ? 
C2 C10 C11 113.9(2) . . ? 
C2 C10 C12 110.9(2) . . ? 
C11 C10 C12 109.5(2) . . ? 
O3 C29 Fe1 175.6(3) . . ? 
N2 B1 N1 102.6(2) . . ? 
N2 B1 Al1 129.22(19) . . ? 
N1 B1 Al1 128.15(18) . . ? 
C17 C16 C15 117.5(2) . . ? 
C17 C16 C24 121.3(2) . . ? 
C15 C16 C24 121.2(2) . . ? 
O5 C31 C32 105.1(7) . . ? 
O1 C27 Fe1 177.5(2) . . ? 
O5 C34 C33 103.6(4) . . ? 
C18 C19 C20 120.9(3) . . ? 
C18 C17 C16 121.3(3) . . ? 
C17 C18 C19 120.4(3) . . ? 
C34 C33 C32 102.7(7) . . ? 
C31 C32 C33 103.0(5) . . ? 
C27 O1 Al1 137.75(17) . 3_766 ? 
C6 C7 C9 113.8(2) . . ? 
C6 C7 C8 109.5(2) . . ? 
C9 C7 C8 109.1(2) . . ? 
C36 C41 C40 121.1(5) . . ? 
C39 C40 C41 120.0(5) . . ? 
C38 C39 C40 119.4(5) . . ? 
C33A C32A C31A 98.8(16) . . ? 
C34A C33A C32A 102.4(12) . . ? 
O5 C34A C33A 103.7(14) . . ? 
O5 C31A C32A 106.4(9) . . ? 
C39 C38 C37 120.7(5) . . ? 
C36 C37 C38 119.7(5) . . ? 
C41 C36 C37 119.0(5) . . ? 
C41 C36 C35 120.0(6) . . ? 
C37 C36 C35 120.9(6) . . ? 
 
_diffrn_measured_fraction_theta_max    0.965 
_diffrn_reflns_theta_full              25.50 
_diffrn_measured_fraction_theta_full   0.965 
_refine_diff_density_max    0.813 
_refine_diff_density_min   -0.754 
_refine_diff_density_rms    0.072 
