# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_dan9057
_database_code_depnum_ccdc_archive 'CCDC 1923169'
loop_
_audit_author_name
_audit_author_address
'Constantin G. Daniliuc'
;Organisch Chemisches Institut WWU University of Muenster
Germany
;
_audit_update_record             
;
2019-06-15 deposited with the CCDC.	2019-12-17 downloaded from the CCDC.
;

_audit_creation_method           'APEX3 v2016.1-0'
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H35 Al Fe N2'
_chemical_formula_iupac          ?
_chemical_formula_weight         458.39

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.8404(2)
_cell_length_b                   10.69280(10)
_cell_length_c                   31.4241(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4986.55(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6660
_cell_measurement_theta_min      4.08
_cell_measurement_theta_max      28.28
_cell_measurement_temperature    173.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1952

_exptl_absorpt_coefficient_mu    0.654
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_T_max  0.99

_exptl_special_details           
;
;

_diffrn_ambient_temperature      173.(2)

_diffrn_source                   'Mo rotating anode'
_diffrn_source_type              'Mo rotating anode'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Montel mirror'

_diffrn_measurement_device_type  'rotating anode Nonius FR591'
_diffrn_measurement_method       'omega and phi scans'

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            38697
_diffrn_reflns_av_R_equivalents  0.0900
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_theta_min         4.10
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37

_refine_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.
;

_reflns_number_total             4374
_reflns_number_gt                3640
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0397
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.0943
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_refine_ls_number_reflns         4374
_refine_ls_number_parameters     278
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0243P)²+5.5933P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.261
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       
;

Collect (Nonius B.V., 1998)
;
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe1 0.61564(2) 0.43207(3) 0.24434(2) 0.02882(12) Uani d . . . 1 . .
Al Al1 0.41864(5) 0.52024(7) 0.13294(2) 0.03268(19) Uani d . . . 1 . .
N N1 0.51683(13) 0.61649(19) 0.10861(6) 0.0296(5) Uani d . . . 1 . .
C C1 0.55425(15) 0.6310(2) 0.14681(7) 0.0275(5) Uani d . . . 1 . .
N N2 0.50230(13) 0.57667(18) 0.17615(6) 0.0273(4) Uani d . . . 1 . .
C C2 0.64119(17) 0.6962(3) 0.15446(8) 0.0360(6) Uani d . . . 1 . .
H H2A 0.6693 0.7168 0.1271 0.054 Uiso calc U . R 1 . .
H H2B 0.6814 0.6416 0.1708 0.054 Uiso calc U . R 1 . .
H H2C 0.6302 0.7733 0.1705 0.054 Uiso calc U . R 1 . .
C C3 0.30198(18) 0.6053(3) 0.13239(10) 0.0525(8) Uani d . . . 1 . .
H H3A 0.3102 0.6932 0.1403 0.079 Uiso calc U . R 1 . .
H H3B 0.2614 0.565 0.1528 0.079 Uiso calc U . R 1 . .
H H3C 0.2758 0.6003 0.1038 0.079 Uiso calc U . R 1 . .
C C4 0.4240(2) 0.3402(3) 0.12348(10) 0.0562(8) Uani d . . . 1 . .
H H4A 0.4792 0.3066 0.1363 0.084 Uiso calc U . R 1 . .
H H4B 0.4241 0.3232 0.0928 0.084 Uiso calc U . R 1 . .
H H4C 0.3714 0.3003 0.1366 0.084 Uiso calc U . R 1 . .
C C11 0.55341(16) 0.6694(2) 0.07048(7) 0.0298(5) Uani d . . . 1 . .
C C12 0.61087(17) 0.5972(3) 0.04531(8) 0.0352(6) Uani d . . . 1 . .
C C13 0.64347(18) 0.6492(3) 0.00765(8) 0.0427(7) Uani d . . . 1 . .
H H13 0.6826 0.6014 -0.0099 0.051 Uiso calc U . R 1 . .
C C14 0.62002(19) 0.7685(3) -0.00458(8) 0.0428(7) Uani d . . . 1 . .
H H14 0.6432 0.8026 -0.0303 0.051 Uiso calc U . R 1 . .
C C15 0.56298(19) 0.8382(3) 0.02049(8) 0.0410(7) Uani d . . . 1 . .
H H15 0.5467 0.9202 0.0117 0.049 Uiso calc U . R 1 . .
C C16 0.52855(18) 0.7907(2) 0.05853(7) 0.0344(6) Uani d . . . 1 . .
C C17 0.6397(2) 0.4660(3) 0.05812(9) 0.0488(7) Uani d . . . 1 . .
H H17 0.6026 0.4405 0.0832 0.059 Uiso calc U . R 1 . .
C C18 0.7382(2) 0.4647(4) 0.07159(11) 0.0682(10) Uani d . . . 1 . .
H H18A 0.776 0.4901 0.0475 0.102 Uiso calc U . R 1 . .
H H18B 0.755 0.3801 0.0806 0.102 Uiso calc U . R 1 . .
H H18C 0.747 0.523 0.0953 0.102 Uiso calc U . R 1 . .
C C19 0.6231(3) 0.3717(3) 0.02284(13) 0.0712(10) Uani d . . . 1 . .
H H19A 0.5598 0.3756 0.014 0.107 Uiso calc U . R 1 . .
H H19B 0.6369 0.2874 0.0332 0.107 Uiso calc U . R 1 . .
H H19C 0.6619 0.3911 -0.0015 0.107 Uiso calc U . R 1 . .
C C20 0.4641(2) 0.8704(3) 0.08483(8) 0.0446(7) Uani d . . . 1 . .
H H20 0.4542 0.8266 0.1125 0.054 Uiso calc U . R 1 . .
C C21 0.5025(3) 0.9989(3) 0.09471(10) 0.0620(9) Uani d . . . 1 . .
H H21A 0.5587 0.9897 0.1108 0.093 Uiso calc U . R 1 . .
H H21B 0.459 1.0465 0.1117 0.093 Uiso calc U . R 1 . .
H H21C 0.5146 1.0434 0.068 0.093 Uiso calc U . R 1 . .
C C22 0.3726(2) 0.8813(3) 0.06268(11) 0.0605(9) Uani d . . . 1 . .
H H22A 0.3804 0.9216 0.0349 0.091 Uiso calc U . R 1 . .
H H22B 0.3318 0.9316 0.0803 0.091 Uiso calc U . R 1 . .
H H22C 0.3469 0.7977 0.0587 0.091 Uiso calc U . R 1 . .
C C31 0.52358(15) 0.5557(2) 0.21922(7) 0.0272(5) Uani d . . . 1 . .
C C32 0.58427(18) 0.6183(2) 0.24733(8) 0.0326(5) Uani d . . . 1 . .
H H32 0.623 0.6857 0.2401 0.039 Uiso calc U . R 1 . .
C C33 0.57628(18) 0.5616(3) 0.28816(8) 0.0371(6) Uani d . . . 1 . .
H H33 0.6087 0.5849 0.313 0.045 Uiso calc U . R 1 . .
C C34 0.51177(18) 0.4644(3) 0.28539(8) 0.0403(7) Uani d . . . 1 . .
H H34 0.4933 0.4114 0.308 0.048 Uiso calc U . R 1 . .
C C35 0.47955(16) 0.4599(2) 0.24304(8) 0.0336(6) Uani d . . . 1 . .
H H35 0.4361 0.4028 0.2323 0.04 Uiso calc U . R 1 . .
C C36 0.74567(18) 0.4172(3) 0.22429(9) 0.0422(7) Uani d . . . 1 . .
H H36 0.7855 0.4849 0.2189 0.051 Uiso calc U . R 1 . .
C C37 0.73441(18) 0.3540(3) 0.26369(9) 0.0449(7) Uani d . . . 1 . .
H H37 0.7656 0.3718 0.2894 0.054 Uiso calc U . R 1 . .
C C38 0.66864(19) 0.2597(3) 0.25798(10) 0.0461(7) Uani d . . . 1 . .
H H38 0.648 0.2031 0.2792 0.055 Uiso calc U . R 1 . .
C C39 0.63907(19) 0.2642(3) 0.21534(10) 0.0451(7) Uani d . . . 1 . .
H H39 0.5949 0.2115 0.2028 0.054 Uiso calc U . R 1 . .
C C40 0.68666(18) 0.3609(3) 0.19461(9) 0.0412(7) Uani d . . . 1 . .
H H40 0.6802 0.3842 0.1656 0.049 Uiso calc U . R 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 C40 . 2.033(3) ?
Fe1 C36 . 2.036(3) ?
Fe1 C33 . 2.038(3) ?
Fe1 C34 . 2.039(3) ?
Fe1 C35 . 2.042(2) ?
Fe1 C39 . 2.043(3) ?
Fe1 C37 . 2.043(3) ?
Fe1 C32 . 2.047(2) ?
Fe1 C38 . 2.049(3) ?
Fe1 C31 . 2.059(2) ?
Al1 N2 . 1.936(2) ?
Al1 N1 . 1.941(2) ?
Al1 C4 . 1.950(3) ?
Al1 C3 . 1.956(3) ?
Al1 C1 . 2.375(2) ?
N1 C1 . 1.332(3) ?
N1 C11 . 1.432(3) ?
C1 N2 . 1.335(3) ?
C1 C2 . 1.486(3) ?
N2 C31 . 1.408(3) ?
C2 H2A . 0.98 ?
C2 H2B . 0.98 ?
C2 H2C . 0.98 ?
C3 H3A . 0.98 ?
C3 H3B . 0.98 ?
C3 H3C . 0.98 ?
C4 H4A . 0.98 ?
C4 H4B . 0.98 ?
C4 H4C . 0.98 ?
C11 C12 . 1.396(3) ?
C11 C16 . 1.400(3) ?
C12 C13 . 1.394(4) ?
C12 C17 . 1.521(4) ?
C13 C14 . 1.377(4) ?
C13 H13 . 0.95 ?
C14 C15 . 1.376(4) ?
C14 H14 . 0.95 ?
C15 C16 . 1.396(3) ?
C15 H15 . 0.95 ?
C16 C20 . 1.525(4) ?
C17 C19 . 1.519(5) ?
C17 C18 . 1.522(4) ?
C17 H17 . 1.0 ?
C18 H18A . 0.98 ?
C18 H18B . 0.98 ?
C18 H18C . 0.98 ?
C19 H19A . 0.98 ?
C19 H19B . 0.98 ?
C19 H19C . 0.98 ?
C20 C21 . 1.519(4) ?
C20 C22 . 1.531(4) ?
C20 H20 . 1.0 ?
C21 H21A . 0.98 ?
C21 H21B . 0.98 ?
C21 H21C . 0.98 ?
C22 H22A . 0.98 ?
C22 H22B . 0.98 ?
C22 H22C . 0.98 ?
C31 C35 . 1.428(3) ?
C31 C32 . 1.428(3) ?
C32 C33 . 1.424(3) ?
C32 H32 . 0.95 ?
C33 C34 . 1.416(4) ?
C33 H33 . 0.95 ?
C34 C35 . 1.415(3) ?
C34 H34 . 0.95 ?
C35 H35 . 0.95 ?
C36 C40 . 1.414(4) ?
C36 C37 . 1.421(4) ?
C36 H36 . 0.95 ?
C37 C38 . 1.415(4) ?
C37 H37 . 0.95 ?
C38 C39 . 1.411(4) ?
C38 H38 . 0.95 ?
C39 C40 . 1.411(4) ?
C39 H39 . 0.95 ?
C40 H40 . 0.95 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C40 Fe1 C36 . . 40.66(11) ?
C40 Fe1 C33 . . 157.26(11) ?
C36 Fe1 C33 . . 122.26(11) ?
C40 Fe1 C34 . . 160.31(12) ?
C36 Fe1 C34 . . 157.71(11) ?
C33 Fe1 C34 . . 40.63(11) ?
C40 Fe1 C35 . . 123.50(11) ?
C36 Fe1 C35 . . 160.49(11) ?
C33 Fe1 C35 . . 68.36(10) ?
C34 Fe1 C35 . . 40.57(10) ?
C40 Fe1 C39 . . 40.52(11) ?
C36 Fe1 C39 . . 68.40(11) ?
C33 Fe1 C39 . . 161.28(12) ?
C34 Fe1 C39 . . 124.03(12) ?
C35 Fe1 C39 . . 106.70(11) ?
C40 Fe1 C37 . . 68.19(11) ?
C36 Fe1 C37 . . 40.76(11) ?
C33 Fe1 C37 . . 108.90(11) ?
C34 Fe1 C37 . . 122.21(11) ?
C35 Fe1 C37 . . 156.76(11) ?
C39 Fe1 C37 . . 68.08(12) ?
C40 Fe1 C32 . . 121.15(11) ?
C36 Fe1 C32 . . 107.80(11) ?
C33 Fe1 C32 . . 40.80(10) ?
C34 Fe1 C32 . . 68.56(11) ?
C35 Fe1 C32 . . 68.56(11) ?
C39 Fe1 C32 . . 156.04(11) ?
C37 Fe1 C32 . . 125.46(11) ?
C40 Fe1 C38 . . 67.98(12) ?
C36 Fe1 C38 . . 68.33(11) ?
C33 Fe1 C38 . . 125.44(11) ?
C34 Fe1 C38 . . 108.07(12) ?
C35 Fe1 C38 . . 120.98(11) ?
C39 Fe1 C38 . . 40.34(12) ?
C37 Fe1 C38 . . 40.44(11) ?
C32 Fe1 C38 . . 162.28(11) ?
C40 Fe1 C31 . . 106.84(10) ?
C36 Fe1 C31 . . 124.08(10) ?
C33 Fe1 C31 . . 68.44(9) ?
C34 Fe1 C31 . . 68.42(10) ?
C35 Fe1 C31 . . 40.75(9) ?
C39 Fe1 C31 . . 120.41(11) ?
C37 Fe1 C31 . . 161.66(11) ?
C32 Fe1 C31 . . 40.70(10) ?
C38 Fe1 C31 . . 155.87(11) ?
N2 Al1 N1 . . 68.26(8) ?
N2 Al1 C4 . . 112.86(12) ?
N1 Al1 C4 . . 115.66(13) ?
N2 Al1 C3 . . 115.40(12) ?
N1 Al1 C3 . . 114.49(12) ?
C4 Al1 C3 . . 119.59(15) ?
N2 Al1 C1 . . 34.19(8) ?
N1 Al1 C1 . . 34.09(8) ?
C4 Al1 C1 . . 119.07(13) ?
C3 Al1 C1 . . 121.32(12) ?
C1 N1 C11 . . 123.4(2) ?
C1 N1 Al1 . . 91.13(14) ?
C11 N1 Al1 . . 145.46(16) ?
N1 C1 N2 . . 109.3(2) ?
N1 C1 C2 . . 124.2(2) ?
N2 C1 C2 . . 126.4(2) ?
N1 C1 Al1 . . 54.78(12) ?
N2 C1 Al1 . . 54.58(12) ?
C2 C1 Al1 . . 177.59(18) ?
C1 N2 C31 . . 127.1(2) ?
C1 N2 Al1 . . 91.23(14) ?
C31 N2 Al1 . . 140.23(16) ?
C1 C2 H2A . . 109.5 ?
C1 C2 H2B . . 109.5 ?
H2A C2 H2B . . 109.5 ?
C1 C2 H2C . . 109.5 ?
H2A C2 H2C . . 109.5 ?
H2B C2 H2C . . 109.5 ?
Al1 C3 H3A . . 109.5 ?
Al1 C3 H3B . . 109.5 ?
H3A C3 H3B . . 109.5 ?
Al1 C3 H3C . . 109.5 ?
H3A C3 H3C . . 109.5 ?
H3B C3 H3C . . 109.5 ?
Al1 C4 H4A . . 109.5 ?
Al1 C4 H4B . . 109.5 ?
H4A C4 H4B . . 109.5 ?
Al1 C4 H4C . . 109.5 ?
H4A C4 H4C . . 109.5 ?
H4B C4 H4C . . 109.5 ?
C12 C11 C16 . . 121.4(2) ?
C12 C11 N1 . . 119.2(2) ?
C16 C11 N1 . . 119.4(2) ?
C13 C12 C11 . . 118.2(2) ?
C13 C12 C17 . . 119.7(2) ?
C11 C12 C17 . . 122.1(2) ?
C14 C13 C12 . . 121.2(3) ?
C14 C13 H13 . . 119.4 ?
C12 C13 H13 . . 119.4 ?
C15 C14 C13 . . 119.9(2) ?
C15 C14 H14 . . 120.1 ?
C13 C14 H14 . . 120.1 ?
C14 C15 C16 . . 121.2(3) ?
C14 C15 H15 . . 119.4 ?
C16 C15 H15 . . 119.4 ?
C15 C16 C11 . . 118.1(2) ?
C15 C16 C20 . . 119.3(2) ?
C11 C16 C20 . . 122.6(2) ?
C19 C17 C12 . . 111.9(3) ?
C19 C17 C18 . . 110.6(3) ?
C12 C17 C18 . . 110.6(3) ?
C19 C17 H17 . . 107.8 ?
C12 C17 H17 . . 107.8 ?
C18 C17 H17 . . 107.8 ?
C17 C18 H18A . . 109.5 ?
C17 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C17 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C17 C19 H19A . . 109.5 ?
C17 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C17 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C21 C20 C16 . . 112.4(3) ?
C21 C20 C22 . . 110.9(3) ?
C16 C20 C22 . . 110.6(2) ?
C21 C20 H20 . . 107.5 ?
C16 C20 H20 . . 107.5 ?
C22 C20 H20 . . 107.5 ?
C20 C21 H21A . . 109.5 ?
C20 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C20 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C20 C22 H22A . . 109.5 ?
C20 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C20 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
N2 C31 C35 . . 121.0(2) ?
N2 C31 C32 . . 131.4(2) ?
C35 C31 C32 . . 107.5(2) ?
N2 C31 Fe1 . . 128.30(16) ?
C35 C31 Fe1 . . 68.99(13) ?
C32 C31 Fe1 . . 69.21(13) ?
C33 C32 C31 . . 107.8(2) ?
C33 C32 Fe1 . . 69.26(15) ?
C31 C32 Fe1 . . 70.08(14) ?
C33 C32 H32 . . 126.1 ?
C31 C32 H32 . . 126.1 ?
Fe1 C32 H32 . . 126.1 ?
C34 C33 C32 . . 108.3(2) ?
C34 C33 Fe1 . . 69.73(15) ?
C32 C33 Fe1 . . 69.94(14) ?
C34 C33 H33 . . 125.9 ?
C32 C33 H33 . . 125.9 ?
Fe1 C33 H33 . . 126.0 ?
C35 C34 C33 . . 108.1(2) ?
C35 C34 Fe1 . . 69.81(14) ?
C33 C34 Fe1 . . 69.63(15) ?
C35 C34 H34 . . 125.9 ?
C33 C34 H34 . . 125.9 ?
Fe1 C34 H34 . . 126.2 ?
C34 C35 C31 . . 108.3(2) ?
C34 C35 Fe1 . . 69.62(14) ?
C31 C35 Fe1 . . 70.26(13) ?
C34 C35 H35 . . 125.8 ?
C31 C35 H35 . . 125.8 ?
Fe1 C35 H35 . . 125.8 ?
C40 C36 C37 . . 107.4(2) ?
C40 C36 Fe1 . . 69.54(15) ?
C37 C36 Fe1 . . 69.88(15) ?
C40 C36 H36 . . 126.3 ?
C37 C36 H36 . . 126.3 ?
Fe1 C36 H36 . . 125.9 ?
C38 C37 C36 . . 108.0(3) ?
C38 C37 Fe1 . . 70.02(15) ?
C36 C37 Fe1 . . 69.36(15) ?
C38 C37 H37 . . 126.0 ?
C36 C37 H37 . . 126.0 ?
Fe1 C37 H37 . . 126.2 ?
C39 C38 C37 . . 108.1(3) ?
C39 C38 Fe1 . . 69.57(16) ?
C37 C38 Fe1 . . 69.54(16) ?
C39 C38 H38 . . 126.0 ?
C37 C38 H38 . . 126.0 ?
Fe1 C38 H38 . . 126.5 ?
C38 C39 C40 . . 107.9(3) ?
C38 C39 Fe1 . . 70.10(16) ?
C40 C39 Fe1 . . 69.38(15) ?
C38 C39 H39 . . 126.0 ?
C40 C39 H39 . . 126.0 ?
Fe1 C39 H39 . . 126.1 ?
C39 C40 C36 . . 108.5(3) ?
C39 C40 Fe1 . . 70.10(15) ?
C36 C40 Fe1 . . 69.79(15) ?
C39 C40 H40 . . 125.8 ?
C36 C40 H40 . . 125.8 ?
Fe1 C40 H40 . . 125.9 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C11 N1 C1 N2 . . . . 176.8(2) ?
Al1 N1 C1 N2 . . . . -1.75(19) ?
C11 N1 C1 C2 . . . . -4.1(4) ?
Al1 N1 C1 C2 . . . . 177.3(2) ?
C11 N1 C1 Al1 . . . . 178.5(3) ?
N1 C1 N2 C31 . . . . 170.4(2) ?
C2 C1 N2 C31 . . . . -8.6(4) ?
Al1 C1 N2 C31 . . . . 168.7(3) ?
N1 C1 N2 Al1 . . . . 1.75(19) ?
C2 C1 N2 Al1 . . . . -177.3(2) ?
C1 N1 C11 C12 . . . . 94.1(3) ?
Al1 N1 C11 C12 . . . . -88.5(3) ?
C1 N1 C11 C16 . . . . -88.0(3) ?
Al1 N1 C11 C16 . . . . 89.4(3) ?
C16 C11 C12 C13 . . . . 0.1(4) ?
N1 C11 C12 C13 . . . . 178.0(2) ?
C16 C11 C12 C17 . . . . 179.1(2) ?
N1 C11 C12 C17 . . . . -3.0(4) ?
C11 C12 C13 C14 . . . . 0.1(4) ?
C17 C12 C13 C14 . . . . -178.9(3) ?
C12 C13 C14 C15 . . . . -0.4(4) ?
C13 C14 C15 C16 . . . . 0.5(4) ?
C14 C15 C16 C11 . . . . -0.3(4) ?
C14 C15 C16 C20 . . . . -178.8(3) ?
C12 C11 C16 C15 . . . . -0.1(4) ?
N1 C11 C16 C15 . . . . -178.0(2) ?
C12 C11 C16 C20 . . . . 178.5(2) ?
N1 C11 C16 C20 . . . . 0.6(4) ?
C13 C12 C17 C19 . . . . -53.1(4) ?
C11 C12 C17 C19 . . . . 128.0(3) ?
C13 C12 C17 C18 . . . . 70.8(3) ?
C11 C12 C17 C18 . . . . -108.1(3) ?
C15 C16 C20 C21 . . . . -53.6(3) ?
C11 C16 C20 C21 . . . . 127.9(3) ?
C15 C16 C20 C22 . . . . 71.1(3) ?
C11 C16 C20 C22 . . . . -107.5(3) ?
C1 N2 C31 C35 . . . . -156.8(2) ?
Al1 N2 C31 C35 . . . . 5.4(4) ?
C1 N2 C31 C32 . . . . 25.3(4) ?
Al1 N2 C31 C32 . . . . -172.6(2) ?
C1 N2 C31 Fe1 . . . . -70.1(3) ?
Al1 N2 C31 Fe1 . . . . 92.0(3) ?
N2 C31 C32 C33 . . . . 177.5(2) ?
C35 C31 C32 C33 . . . . -0.7(3) ?
Fe1 C31 C32 C33 . . . . -59.22(17) ?
N2 C31 C32 Fe1 . . . . -123.3(3) ?
C35 C31 C32 Fe1 . . . . 58.55(16) ?
C31 C32 C33 C34 . . . . 0.3(3) ?
Fe1 C32 C33 C34 . . . . -59.40(18) ?
C31 C32 C33 Fe1 . . . . 59.74(16) ?
C32 C33 C34 C35 . . . . 0.1(3) ?
Fe1 C33 C34 C35 . . . . -59.40(18) ?
C32 C33 C34 Fe1 . . . . 59.53(17) ?
C33 C34 C35 C31 . . . . -0.5(3) ?
Fe1 C34 C35 C31 . . . . -59.84(17) ?
C33 C34 C35 Fe1 . . . . 59.29(18) ?
N2 C31 C35 C34 . . . . -177.6(2) ?
C32 C31 C35 C34 . . . . 0.8(3) ?
Fe1 C31 C35 C34 . . . . 59.44(17) ?
N2 C31 C35 Fe1 . . . . 122.9(2) ?
C32 C31 C35 Fe1 . . . . -58.69(16) ?
C40 C36 C37 C38 . . . . -0.1(3) ?
Fe1 C36 C37 C38 . . . . 59.55(19) ?
C40 C36 C37 Fe1 . . . . -59.66(18) ?
C36 C37 C38 C39 . . . . -0.1(3) ?
Fe1 C37 C38 C39 . . . . 59.08(19) ?
C36 C37 C38 Fe1 . . . . -59.14(19) ?
C37 C38 C39 C40 . . . . 0.2(3) ?
Fe1 C38 C39 C40 . . . . 59.27(18) ?
C37 C38 C39 Fe1 . . . . -59.06(19) ?
C38 C39 C40 C36 . . . . -0.3(3) ?
Fe1 C39 C40 C36 . . . . 59.44(18) ?
C38 C39 C40 Fe1 . . . . -59.72(19) ?
C37 C36 C40 C39 . . . . 0.2(3) ?
Fe1 C36 C40 C39 . . . . -59.64(18) ?
C37 C36 C40 Fe1 . . . . 59.87(18) ?

####################################################################### 
# 
# 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_dan9083
_database_code_depnum_ccdc_archive 'CCDC 1923170'
loop_
_audit_author_name
_audit_author_address
'Constantin G. Daniliuc'
;Organisch Chemisches Institut WWU University of Muenster
Germany
;
_audit_update_record             
;
2019-06-15 deposited with the CCDC.	2019-12-17 downloaded from the CCDC.
;

_audit_creation_method           'APEX3 v2016.1-0'
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C49 H61 Al Fe2 N4'
_chemical_formula_iupac          ?
_chemical_formula_weight         844.69

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   19.7132(4)
_cell_length_b                   15.7957(3)
_cell_length_c                   28.5412(7)
_cell_angle_alpha                90
_cell_angle_beta                 90.0800(10)
_cell_angle_gamma                90
_cell_volume                     8887.3(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    18704
_cell_measurement_theta_min      3.57
_cell_measurement_theta_max      26.37
_cell_measurement_temperature    173.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.184
_exptl_crystal_size_min          0.148
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3584

_exptl_absorpt_coefficient_mu    0.710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_T_max  0.90

_exptl_special_details           
;
;

_diffrn_ambient_temperature      173.(2)

_diffrn_source                   'Mo rotating anode'
_diffrn_source_type              'Mo rotating anode'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Montel mirror'

_diffrn_measurement_device_type  'rotating anode Nonius FR591'
_diffrn_measurement_method       'omega and phi scans'

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            119095
_diffrn_reflns_av_R_equivalents  0.1390
_diffrn_reflns_av_unetI/netI     0.0806
_diffrn_reflns_theta_min         3.60
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       35

_refine_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.

The structure was refined as a 2-component twin using the 'HKLF 5' 
option, whereby the BASF factor was refined to 0.31.
;

_reflns_number_total             18070
_reflns_number_gt                13041
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1012
_refine_ls_R_factor_gt           0.0659
_refine_ls_wR_factor_gt          0.1458
_refine_ls_wR_factor_ref         0.1661
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_refine_ls_number_reflns         18070
_refine_ls_number_parameters     1010
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0635P)²+14.2440P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.454
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
N N 0.0061 0.0033 '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'

_computing_data_collection       
;

Collect (Nonius B.V., 1998)
;
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe1A 0.40518(4) -0.01072(5) 0.32669(3) 0.03377(18) Uani d . . . 1 . .
Fe Fe2A 0.42345(4) 0.53826(5) 0.41232(2) 0.03329(18) Uani d . . . 1 . .
Al Al1A 0.35162(7) 0.26300(10) 0.37702(5) 0.0252(3) Uani d . . . 1 . .
N N1A 0.3226(2) 0.1419(2) 0.36658(13) 0.0265(9) Uani d . . . 1 . .
N N2A 0.3082(2) 0.2129(2) 0.43071(13) 0.0261(9) Uani d . . . 1 . .
N N3A 0.3282(2) 0.3865(3) 0.38726(13) 0.0276(9) Uani d . . . 1 . .
N N4A 0.3051(2) 0.3142(2) 0.32465(13) 0.0269(9) Uani d . . . 1 . .
C C1A 0.3015(2) 0.1372(3) 0.41087(16) 0.0260(10) Uani d . . . 1 . .
C C2A 0.2753(3) 0.0595(3) 0.43444(18) 0.0404(14) Uani d . . . 1 . .
H H201 0.2754 0.0122 0.4122 0.061 Uiso calc U . R 1 . .
H H202 0.3042 0.0457 0.4613 0.061 Uiso calc U . R 1 . .
H H203 0.2288 0.0696 0.4453 0.061 Uiso calc U . R 1 . .
C C3A 0.3029(3) 0.3909(3) 0.34412(17) 0.0302(11) Uani d . . . 1 . .
C C4A 0.2760(3) 0.4686(3) 0.32063(18) 0.0380(13) Uani d . . . 1 . .
H H401 0.2605 0.4543 0.289 0.057 Uiso calc U . R 1 . .
H H402 0.2379 0.4912 0.3388 0.057 Uiso calc U . R 1 . .
H H403 0.312 0.5113 0.3188 0.057 Uiso calc U . R 1 . .
C C5A 0.4520(2) 0.2595(3) 0.37396(18) 0.0263(10) Uani d . . . 1 . .
H H501 0.4674 0.2869 0.3451 0.039 Uiso calc U . R 1 . .
H H502 0.4711 0.2893 0.4011 0.039 Uiso calc U . R 1 . .
H H503 0.4673 0.2004 0.3742 0.039 Uiso calc U . R 1 . .
C C11A 0.3277(3) 0.0767(3) 0.33374(16) 0.0280(11) Uani d . . . 1 . .
C C12A 0.3013(3) -0.0070(3) 0.33276(17) 0.0341(12) Uani d . . . 1 . .
H H12A 0.2749 -0.0328 0.3566 0.041 Uiso calc U . R 1 . .
C C13A 0.3212(3) -0.0455(4) 0.28978(18) 0.0413(14) Uani d . . . 1 . .
H H13A 0.3106 -0.1015 0.2802 0.05 Uiso calc U . R 1 . .
C C14A 0.3593(3) 0.0137(3) 0.26407(17) 0.0396(14) Uani d . . . 1 . .
H H14A 0.3785 0.0048 0.234 0.048 Uiso calc U . R 1 . .
C C15A 0.3638(3) 0.0891(3) 0.29086(17) 0.0358(13) Uani d . . . 1 . .
H H15A 0.3869 0.1392 0.2819 0.043 Uiso calc U . R 1 . .
C C16A 0.4712(4) 0.0073(5) 0.3814(2) 0.0595(19) Uani d . . . 1 . .
H H16A 0.4679 0.049 0.4053 0.071 Uiso calc U . R 1 . .
C C17A 0.4430(3) -0.0754(5) 0.3827(2) 0.0591(19) Uani d . . . 1 . .
H H17A 0.4168 -0.0988 0.4074 0.071 Uiso calc U . R 1 . .
C C18A 0.4611(3) -0.1169(4) 0.3402(3) 0.0574(17) Uani d . . . 1 . .
H H18A 0.4497 -0.1733 0.3317 0.069 Uiso calc U . R 1 . .
C C19A 0.4989(4) -0.0594(4) 0.3131(3) 0.0608(19) Uani d . . . 1 . .
H H19A 0.5172 -0.0699 0.2829 0.073 Uiso calc U . R 1 . .
C C20A 0.5047(3) 0.0163(4) 0.3387(3) 0.0591(19) Uani d . . . 1 . .
H H20A 0.5277 0.0657 0.3284 0.071 Uiso calc U . R 1 . .
C C21A 0.3436(3) 0.4539(3) 0.41743(17) 0.0310(11) Uani d . . . 1 . .
C C22A 0.3199(3) 0.5396(3) 0.41869(19) 0.0375(13) Uani d . . . 1 . .
H H22A 0.2885 0.5645 0.3975 0.045 Uiso calc U . R 1 . .
C C23A 0.3516(3) 0.5810(4) 0.45726(19) 0.0461(15) Uani d . . . 1 . .
H H23A 0.3451 0.6384 0.4661 0.055 Uiso calc U . R 1 . .
C C24A 0.3944(3) 0.5223(3) 0.48020(17) 0.0438(14) Uani d . . . 1 . .
H H24A 0.421 0.5332 0.5073 0.053 Uiso calc U . R 1 . .
C C25A 0.3907(3) 0.4436(3) 0.45551(16) 0.0367(13) Uani d . . . 1 . .
H H25A 0.415 0.3935 0.463 0.044 Uiso calc U . R 1 . .
C C26A 0.4731(3) 0.5092(4) 0.3519(2) 0.0475(15) Uani d . . . 1 . .
H H26A 0.4625 0.4639 0.3312 0.057 Uiso calc U . R 1 . .
C C27A 0.4461(3) 0.5923(4) 0.34952(19) 0.0485(16) Uani d . . . 1 . .
H H27A 0.4141 0.6124 0.3273 0.058 Uiso calc U . R 1 . .
C C28A 0.4758(3) 0.6404(4) 0.3867(2) 0.0459(15) Uani d . . . 1 . .
H H28A 0.4671 0.6983 0.3936 0.055 Uiso calc U . R 1 . .
C C29A 0.5205(3) 0.5866(4) 0.4115(2) 0.0483(15) Uani d . . . 1 . .
H H29A 0.5473 0.6018 0.4379 0.058 Uiso calc U . R 1 . .
C C30A 0.5179(3) 0.5052(4) 0.3898(2) 0.0470(15) Uani d . . . 1 . .
H H30A 0.5425 0.4565 0.3994 0.056 Uiso calc U . R 1 . .
C C31A 0.2942(3) 0.2323(3) 0.47876(16) 0.0277(11) Uani d . . . 1 . .
C C32A 0.2360(3) 0.2769(3) 0.49006(17) 0.0339(12) Uani d . . . 1 . .
C C33A 0.2260(3) 0.3015(4) 0.53642(19) 0.0451(15) Uani d . . . 1 . .
H H33A 0.1863 0.3321 0.5448 0.054 Uiso calc U . R 1 . .
C C34A 0.2739(4) 0.2816(4) 0.5704(2) 0.0503(17) Uani d . . . 1 . .
H H34A 0.2671 0.2994 0.6019 0.06 Uiso calc U . R 1 . .
C C35A 0.3306(3) 0.2368(4) 0.55902(18) 0.0434(15) Uani d . . . 1 . .
H H35A 0.3625 0.2231 0.5828 0.052 Uiso calc U . R 1 . .
C C36A 0.3428(3) 0.2107(3) 0.51345(17) 0.0332(12) Uani d . . . 1 . .
C C37A 0.1821(3) 0.2963(4) 0.4535(2) 0.0415(14) Uani d . . . 1 . .
H H37A 0.2045 0.2904 0.4223 0.05 Uiso calc U . R 1 . .
C C38A 0.1542(4) 0.3854(4) 0.4557(3) 0.067(2) Uani d . . . 1 . .
H H38A 0.1917 0.4261 0.4546 0.101 Uiso calc U . R 1 . .
H H38B 0.1239 0.395 0.4289 0.101 Uiso calc U . R 1 . .
H H38C 0.1288 0.3929 0.4849 0.101 Uiso calc U . R 1 . .
C C39A 0.1262(4) 0.2308(5) 0.4551(3) 0.072(2) Uani d . . . 1 . .
H H39A 0.1461 0.174 0.4536 0.108 Uiso calc U . R 1 . .
H H39B 0.1006 0.237 0.4843 0.108 Uiso calc U . R 1 . .
H H39C 0.0957 0.239 0.4283 0.108 Uiso calc U . R 1 . .
C C40A 0.4064(3) 0.1610(4) 0.50262(18) 0.0407(13) Uani d . . . 1 . .
H H40A 0.4074 0.151 0.468 0.049 Uiso calc U . R 1 . .
C C41A 0.4055(4) 0.0740(4) 0.5268(2) 0.0626(19) Uani d . . . 1 . .
H H41A 0.4472 0.0433 0.5192 0.094 Uiso calc U . R 1 . .
H H41B 0.4024 0.0818 0.5608 0.094 Uiso calc U . R 1 . .
H H41C 0.3662 0.0416 0.5158 0.094 Uiso calc U . R 1 . .
C C42A 0.4706(4) 0.2086(4) 0.5157(3) 0.0602(19) Uani d . . . 1 . .
H H42A 0.5103 0.1738 0.508 0.09 Uiso calc U . R 1 . .
H H42B 0.4726 0.2618 0.4981 0.09 Uiso calc U . R 1 . .
H H42C 0.4704 0.2208 0.5493 0.09 Uiso calc U . R 1 . .
C C51A 0.2819(3) 0.2915(3) 0.27912(16) 0.0283(11) Uani d . . . 1 . .
C C52A 0.2207(3) 0.2471(3) 0.27569(17) 0.0341(12) Uani d . . . 1 . .
C C53A 0.2013(3) 0.2169(4) 0.2319(2) 0.0498(16) Uani d . . . 1 . .
H H53A 0.16 0.1867 0.2286 0.06 Uiso calc U . R 1 . .
C C54A 0.2421(4) 0.2307(4) 0.1929(2) 0.0552(18) Uani d . . . 1 . .
H H54A 0.2285 0.2094 0.1631 0.066 Uiso calc U . R 1 . .
C C55A 0.3006(4) 0.2740(4) 0.19699(19) 0.0502(16) Uani d . . . 1 . .
H H55A 0.3273 0.2836 0.1698 0.06 Uiso calc U . R 1 . .
C C56A 0.3235(3) 0.3052(3) 0.23989(17) 0.0350(12) Uani d . . . 1 . .
C C57A 0.1745(3) 0.2360(4) 0.3175(2) 0.0393(13) Uani d . . . 1 . .
H H57A 0.2036 0.2409 0.3461 0.047 Uiso calc U . R 1 . .
C C58A 0.1399(4) 0.1496(4) 0.3200(3) 0.0619(19) Uani d . . . 1 . .
H H58A 0.1109 0.1472 0.3479 0.093 Uiso calc U . R 1 . .
H H58B 0.1121 0.1411 0.2919 0.093 Uiso calc U . R 1 . .
H H58C 0.1744 0.1051 0.3218 0.093 Uiso calc U . R 1 . .
C C59A 0.1228(3) 0.3087(4) 0.3197(2) 0.0531(16) Uani d . . . 1 . .
H H59A 0.0932 0.3009 0.3469 0.08 Uiso calc U . R 1 . .
H H59B 0.1469 0.3627 0.3225 0.08 Uiso calc U . R 1 . .
H H59C 0.0954 0.3089 0.291 0.08 Uiso calc U . R 1 . .
C C60A 0.3904(3) 0.3523(4) 0.2429(2) 0.0448(15) Uani d . . . 1 . .
H H60A 0.3974 0.3679 0.2765 0.054 Uiso calc U . R 1 . .
C C61A 0.4508(4) 0.2995(5) 0.2283(3) 0.066(2) Uani d . . . 1 . .
H H61A 0.4922 0.3335 0.231 0.099 Uiso calc U . R 1 . .
H H61B 0.4543 0.2498 0.2487 0.099 Uiso calc U . R 1 . .
H H61C 0.445 0.2811 0.1958 0.099 Uiso calc U . R 1 . .
C C62A 0.3894(4) 0.4347(4) 0.2148(3) 0.077(2) Uani d . . . 1 . .
H H62A 0.3502 0.4688 0.2243 0.116 Uiso calc U . R 1 . .
H H62B 0.4312 0.4664 0.2208 0.116 Uiso calc U . R 1 . .
H H62C 0.3861 0.4217 0.1813 0.116 Uiso calc U . R 1 . .
Fe Fe1B 0.60083(4) 1.03529(5) 0.16193(3) 0.03373(18) Uani d . . . 1 . .
Fe Fe2B 0.59767(4) 0.47885(5) 0.07980(3) 0.03568(19) Uani d . . . 1 . .
Al Al1B 0.65577(7) 0.75789(10) 0.11987(5) 0.0253(3) Uani d . . . 1 . .
N N1B 0.6844(2) 0.8793(2) 0.12526(13) 0.0270(9) Uani d . . . 1 . .
N N2B 0.7007(2) 0.8004(2) 0.06463(13) 0.0261(9) Uani d . . . 1 . .
N N3B 0.6818(2) 0.6349(2) 0.11518(13) 0.0259(9) Uani d . . . 1 . .
N N4B 0.6990(2) 0.7138(2) 0.17606(13) 0.0256(9) Uani d . . . 1 . .
C C1B 0.7077(2) 0.8787(3) 0.08165(16) 0.0252(10) Uani d . . . 1 . .
C C2B 0.7362(3) 0.9524(3) 0.05529(17) 0.0369(13) Uani d . . . 1 . .
H H211 0.7495 0.9341 0.0238 0.055 Uiso calc U . R 1 . .
H H212 0.7017 0.9969 0.0529 0.055 Uiso calc U . R 1 . .
H H213 0.7759 0.9745 0.0719 0.055 Uiso calc U . R 1 . .
C C3B 0.7025(3) 0.6352(3) 0.15971(16) 0.0266(11) Uani d . . . 1 . .
C C4B 0.7267(3) 0.5608(3) 0.18677(18) 0.0370(13) Uani d . . . 1 . .
H H411 0.7244 0.5101 0.167 0.055 Uiso calc U . R 1 . .
H H412 0.7737 0.5703 0.1967 0.055 Uiso calc U . R 1 . .
H H413 0.6979 0.5529 0.2144 0.055 Uiso calc U . R 1 . .
C C5B 0.5553(2) 0.7597(3) 0.11934(17) 0.0243(10) Uani d . . . 1 . .
H H511 0.5382 0.7368 0.149 0.036 Uiso calc U . R 1 . .
H H512 0.5394 0.8181 0.1155 0.036 Uiso calc U . R 1 . .
H H513 0.5385 0.7251 0.0933 0.036 Uiso calc U . R 1 . .
C C11B 0.6788(3) 0.9482(3) 0.15605(16) 0.0282(11) Uani d . . . 1 . .
C C12B 0.6449(3) 0.9400(3) 0.19944(17) 0.0335(12) Uani d . . . 1 . .
H H12B 0.6223 0.8908 0.2104 0.04 Uiso calc U . R 1 . .
C C13B 0.6507(3) 1.0187(3) 0.22393(18) 0.0415(14) Uani d . . . 1 . .
H H13B 0.6335 1.0304 0.2543 0.05 Uiso calc U . R 1 . .
C C14B 0.6861(3) 1.0758(3) 0.19510(19) 0.0402(13) Uani d . . . 1 . .
H H14B 0.6966 1.133 0.2026 0.048 Uiso calc U . R 1 . .
C C15B 0.7037(3) 1.0334(3) 0.15288(19) 0.0349(12) Uani d . . . 1 . .
H H15B 0.7277 1.0571 0.1272 0.042 Uiso calc U . R 1 . .
C C16B 0.5027(4) 1.0012(5) 0.1521(3) 0.062(2) Uani d . . . 1 . .
H H16B 0.4825 0.9504 0.1631 0.074 Uiso calc U . R 1 . .
C C17B 0.5350(4) 1.0115(5) 0.1088(3) 0.062(2) Uani d . . . 1 . .
H H17B 0.5408 0.9692 0.0855 0.074 Uiso calc U . R 1 . .
C C18B 0.5575(4) 1.0958(5) 0.1062(3) 0.064(2) Uani d . . . 1 . .
H H18B 0.5802 1.1207 0.0803 0.077 Uiso calc U . R 1 . .
C C19B 0.5406(3) 1.1375(4) 0.1486(3) 0.0602(19) Uani d . . . 1 . .
H H19B 0.5511 1.1943 0.1568 0.072 Uiso calc U . R 1 . .
C C20B 0.5049(3) 1.0776(4) 0.1763(3) 0.0612(19) Uani d . . . 1 . .
H H20B 0.4858 1.0879 0.2063 0.073 Uiso calc U . R 1 . .
C C21B 0.6763(3) 0.5652(3) 0.08554(17) 0.0283(11) Uani d . . . 1 . .
C C22B 0.7005(3) 0.4803(3) 0.0886(2) 0.0379(13) Uani d . . . 1 . .
H H22B 0.7249 0.4567 0.1142 0.045 Uiso calc U . R 1 . .
C C23B 0.6821(3) 0.4371(4) 0.0472(2) 0.0426(14) Uani d . . . 1 . .
H H23B 0.6922 0.3796 0.0403 0.051 Uiso calc U . R 1 . .
C C24B 0.6463(3) 0.4932(3) 0.01764(18) 0.0391(13) Uani d . . . 1 . .
H H24B 0.6282 0.4804 -0.0124 0.047 Uiso calc U . R 1 . .
C C25B 0.6422(3) 0.5719(3) 0.04110(17) 0.0348(12) Uani d . . . 1 . .
H H25B 0.6206 0.6213 0.0294 0.042 Uiso calc U . R 1 . .
C C26B 0.5319(4) 0.5050(6) 0.1321(3) 0.070(2) Uani d . . . 1 . .
H H26B 0.5372 0.5482 0.1549 0.084 Uiso calc U . R 1 . .
C C27B 0.5559(4) 0.4205(6) 0.1359(3) 0.071(2) Uani d . . . 1 . .
H H27B 0.5799 0.397 0.1617 0.085 Uiso calc U . R 1 . .
C C28B 0.5374(4) 0.3777(5) 0.0940(3) 0.064(2) Uani d . . . 1 . .
H H28B 0.5473 0.3204 0.0867 0.077 Uiso calc U . R 1 . .
C C29B 0.5020(3) 0.4346(4) 0.0657(3) 0.0608(19) Uani d . . . 1 . .
H H29B 0.4831 0.4225 0.0358 0.073 Uiso calc U . R 1 . .
C C30B 0.4992(4) 0.5136(5) 0.0892(3) 0.066(2) Uani d . . . 1 . .
H H30B 0.4785 0.5638 0.0776 0.079 Uiso calc U . R 1 . .
C C31B 0.7266(3) 0.7694(3) 0.02137(16) 0.0267(11) Uani d . . . 1 . .
C C32B 0.7856(3) 0.7206(3) 0.02151(17) 0.0317(12) Uani d . . . 1 . .
C C33B 0.8078(3) 0.6842(4) -0.01957(19) 0.0460(15) Uani d . . . 1 . .
H H33B 0.8482 0.6514 -0.0196 0.055 Uiso calc U . R 1 . .
C C34B 0.7716(4) 0.6950(4) -0.0609(2) 0.0555(18) Uani d . . . 1 . .
H H34B 0.7869 0.6688 -0.089 0.067 Uiso calc U . R 1 . .
C C35B 0.7133(4) 0.7436(4) -0.06155(19) 0.0516(18) Uani d . . . 1 . .
H H35B 0.6891 0.7507 -0.0901 0.062 Uiso calc U . R 1 . .
C C36B 0.6896(3) 0.7826(3) -0.02091(17) 0.0389(13) Uani d . . . 1 . .
C C37B 0.8278(3) 0.7145(3) 0.06615(18) 0.0352(12) Uani d . . . 1 . .
H H37B 0.7959 0.7208 0.0931 0.042 Uiso calc U . R 1 . .
C C38B 0.8784(3) 0.7890(4) 0.0686(2) 0.0456(15) Uani d . . . 1 . .
H H38D 0.8539 0.8425 0.0646 0.068 Uiso calc U . R 1 . .
H H38E 0.9012 0.7888 0.0991 0.068 Uiso calc U . R 1 . .
H H38F 0.9122 0.783 0.0437 0.068 Uiso calc U . R 1 . .
C C39B 0.8641(3) 0.6301(4) 0.0723(2) 0.0550(17) Uani d . . . 1 . .
H H39D 0.89 0.6308 0.1016 0.083 Uiso calc U . R 1 . .
H H39E 0.8306 0.5843 0.0733 0.083 Uiso calc U . R 1 . .
H H39F 0.895 0.6209 0.0459 0.083 Uiso calc U . R 1 . .
C C40B 0.6249(3) 0.8359(4) -0.0223(2) 0.0488(16) Uani d . . . 1 . .
H H40B 0.6245 0.8729 0.0062 0.059 Uiso calc U . R 1 . .
C C41B 0.6238(4) 0.8938(4) -0.0660(3) 0.072(2) Uani d . . . 1 . .
H H41D 0.6647 0.929 -0.0664 0.108 Uiso calc U . R 1 . .
H H41E 0.6223 0.8588 -0.0944 0.108 Uiso calc U . R 1 . .
H H41F 0.5836 0.9303 -0.065 0.108 Uiso calc U . R 1 . .
C C42B 0.5619(4) 0.7811(5) -0.0212(3) 0.071(2) Uani d . . . 1 . .
H H42D 0.5215 0.8173 -0.0221 0.107 Uiso calc U . R 1 . .
H H42E 0.5618 0.7433 -0.0484 0.107 Uiso calc U . R 1 . .
H H42F 0.5616 0.7474 0.0076 0.107 Uiso calc U . R 1 . .
C C51B 0.7107(3) 0.7396(3) 0.22334(15) 0.0267(11) Uani d . . . 1 . .
C C52B 0.7695(3) 0.7850(3) 0.23420(17) 0.0317(12) Uani d . . . 1 . .
C C53B 0.7769(4) 0.8172(4) 0.2790(2) 0.0476(16) Uani d . . . 1 . .
H H53B 0.8164 0.8488 0.2867 0.057 Uiso calc U . R 1 . .
C C54B 0.7282(4) 0.8045(4) 0.31271(19) 0.0502(16) Uani d . . . 1 . .
H H54B 0.7344 0.8271 0.3433 0.06 Uiso calc U . R 1 . .
C C55B 0.6707(4) 0.7595(4) 0.30250(19) 0.0476(16) Uani d . . . 1 . .
H H55B 0.6372 0.7512 0.326 0.057 Uiso calc U . R 1 . .
C C56B 0.6610(3) 0.7253(3) 0.25743(17) 0.0343(12) Uani d . . . 1 . .
C C57B 0.8253(3) 0.7954(3) 0.19797(18) 0.0366(13) Uani d . . . 1 . .
H H57B 0.804 0.789 0.1663 0.044 Uiso calc U . R 1 . .
C C58B 0.8602(4) 0.8826(4) 0.1993(2) 0.0577(18) Uani d . . . 1 . .
H H58D 0.8955 0.8849 0.1752 0.087 Uiso calc U . R 1 . .
H H58E 0.8266 0.927 0.1935 0.087 Uiso calc U . R 1 . .
H H58F 0.8809 0.8913 0.2302 0.087 Uiso calc U . R 1 . .
C C59B 0.8781(3) 0.7248(4) 0.2033(3) 0.0586(18) Uani d . . . 1 . .
H H59D 0.9138 0.7321 0.1798 0.088 Uiso calc U . R 1 . .
H H59E 0.8981 0.7274 0.2347 0.088 Uiso calc U . R 1 . .
H H59F 0.8561 0.6697 0.1989 0.088 Uiso calc U . R 1 . .
C C60B 0.5976(3) 0.6744(3) 0.24741(19) 0.0417(13) Uani d . . . 1 . .
H H60B 0.5978 0.6587 0.2135 0.05 Uiso calc U . R 1 . .
C C61B 0.5958(4) 0.5933(4) 0.2758(3) 0.070(2) Uani d . . . 1 . .
H H61D 0.5542 0.562 0.2685 0.104 Uiso calc U . R 1 . .
H H61E 0.6354 0.5585 0.268 0.104 Uiso calc U . R 1 . .
H H61F 0.5967 0.6071 0.3093 0.104 Uiso calc U . R 1 . .
C C62B 0.5337(4) 0.7260(5) 0.2568(3) 0.0620(19) Uani d . . . 1 . .
H H62D 0.4936 0.6915 0.25 0.093 Uiso calc U . R 1 . .
H H62E 0.533 0.7435 0.2898 0.093 Uiso calc U . R 1 . .
H H62F 0.5335 0.7763 0.2367 0.093 Uiso calc U . R 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1A C20A . 2.035(6) ?
Fe1A C17A . 2.038(7) ?
Fe1A C13A . 2.036(6) ?
Fe1A C14A . 2.039(5) ?
Fe1A C19A . 2.039(7) ?
Fe1A C18A . 2.043(6) ?
Fe1A C15A . 2.048(5) ?
Fe1A C16A . 2.051(6) ?
Fe1A C12A . 2.056(6) ?
Fe1A C11A . 2.070(5) ?
Fe2A C23A . 2.028(6) ?
Fe2A C24A . 2.037(5) ?
Fe2A C27A . 2.036(6) ?
Fe2A C30A . 2.039(6) ?
Fe2A C26A . 2.037(6) ?
Fe2A C25A . 2.043(5) ?
Fe2A C22A . 2.050(6) ?
Fe2A C28A . 2.051(6) ?
Fe2A C29A . 2.060(6) ?
Fe2A C21A . 2.067(5) ?
Al1A N2A . 1.926(4) ?
Al1A N4A . 1.930(4) ?
Al1A C5A . 1.982(5) ?
Al1A N1A . 2.019(4) ?
Al1A N3A . 2.026(4) ?
Al1A C1A . 2.420(5) ?
Al1A C3A . 2.425(5) ?
N1A C1A . 1.333(6) ?
N1A C11A . 1.396(6) ?
N2A C1A . 1.329(6) ?
N2A C31A . 1.432(6) ?
N3A C3A . 1.329(6) ?
N3A C21A . 1.402(6) ?
N4A C3A . 1.333(6) ?
N4A C51A . 1.423(6) ?
C1A C2A . 1.493(7) ?
C2A H201 . 0.98 ?
C2A H202 . 0.98 ?
C2A H203 . 0.98 ?
C3A C4A . 1.496(7) ?
C4A H401 . 0.98 ?
C4A H402 . 0.98 ?
C4A H403 . 0.98 ?
C5A H501 . 0.98 ?
C5A H502 . 0.98 ?
C5A H503 . 0.98 ?
C11A C12A . 1.420(7) ?
C11A C15A . 1.430(7) ?
C12A C13A . 1.425(7) ?
C12A H12A . 0.95 ?
C13A C14A . 1.406(8) ?
C13A H13A . 0.95 ?
C14A C15A . 1.417(7) ?
C14A H14A . 0.95 ?
C15A H15A . 0.95 ?
C16A C20A . 1.395(10) ?
C16A C17A . 1.421(10) ?
C16A H16A . 0.95 ?
C17A C18A . 1.425(9) ?
C17A H17A . 0.95 ?
C18A C19A . 1.407(10) ?
C18A H18A . 0.95 ?
C19A C20A . 1.406(9) ?
C19A H19A . 0.95 ?
C20A H20A . 0.95 ?
C21A C25A . 1.437(7) ?
C21A C22A . 1.434(7) ?
C22A C23A . 1.424(8) ?
C22A H22A . 0.95 ?
C23A C24A . 1.414(8) ?
C23A H23A . 0.95 ?
C24A C25A . 1.430(7) ?
C24A H24A . 0.95 ?
C25A H25A . 0.95 ?
C26A C30A . 1.397(8) ?
C26A C27A . 1.419(9) ?
C26A H26A . 0.95 ?
C27A C28A . 1.431(8) ?
C27A H27A . 0.95 ?
C28A C29A . 1.413(8) ?
C28A H28A . 0.95 ?
C29A C30A . 1.430(8) ?
C29A H29A . 0.95 ?
C30A H30A . 0.95 ?
C31A C32A . 1.385(7) ?
C31A C36A . 1.419(7) ?
C32A C33A . 1.393(7) ?
C32A C37A . 1.517(8) ?
C33A C34A . 1.389(9) ?
C33A H33A . 0.95 ?
C34A C35A . 1.363(9) ?
C34A H34A . 0.95 ?
C35A C36A . 1.386(7) ?
C35A H35A . 0.95 ?
C36A C40A . 1.511(7) ?
C37A C39A . 1.513(9) ?
C37A C38A . 1.513(8) ?
C37A H37A . 1.0 ?
C38A H38A . 0.98 ?
C38A H38B . 0.98 ?
C38A H38C . 0.98 ?
C39A H39A . 0.98 ?
C39A H39B . 0.98 ?
C39A H39C . 0.98 ?
C40A C42A . 1.518(9) ?
C40A C41A . 1.538(8) ?
C40A H40A . 1.0 ?
C41A H41A . 0.98 ?
C41A H41B . 0.98 ?
C41A H41C . 0.98 ?
C42A H42A . 0.98 ?
C42A H42B . 0.98 ?
C42A H42C . 0.98 ?
C51A C52A . 1.401(7) ?
C51A C56A . 1.405(7) ?
C52A C53A . 1.391(7) ?
C52A C57A . 1.513(8) ?
C53A C54A . 1.391(9) ?
C53A H53A . 0.95 ?
C54A C55A . 1.347(9) ?
C54A H54A . 0.95 ?
C55A C56A . 1.394(7) ?
C55A H55A . 0.95 ?
C56A C60A . 1.517(8) ?
C57A C58A . 1.527(8) ?
C57A C59A . 1.537(8) ?
C57A H57A . 1.0 ?
C58A H58A . 0.98 ?
C58A H58B . 0.98 ?
C58A H58C . 0.98 ?
C59A H59A . 0.98 ?
C59A H59B . 0.98 ?
C59A H59C . 0.98 ?
C60A C61A . 1.511(9) ?
C60A C62A . 1.529(8) ?
C60A H60A . 1.0 ?
C61A H61A . 0.98 ?
C61A H61B . 0.98 ?
C61A H61C . 0.98 ?
C62A H62A . 0.98 ?
C62A H62B . 0.98 ?
C62A H62C . 0.98 ?
Fe1B C16B . 2.028(7) ?
Fe1B C17B . 2.029(7) ?
Fe1B C14B . 2.032(6) ?
Fe1B C19B . 2.040(6) ?
Fe1B C13B . 2.040(5) ?
Fe1B C18B . 2.042(6) ?
Fe1B C12B . 2.040(5) ?
Fe1B C15B . 2.046(6) ?
Fe1B C20B . 2.048(7) ?
Fe1B C11B . 2.070(5) ?
Fe2B C23B . 2.019(6) ?
Fe2B C26B . 2.021(7) ?
Fe2B C27B . 2.024(7) ?
Fe2B C24B . 2.030(5) ?
Fe2B C28B . 2.032(6) ?
Fe2B C30B . 2.036(7) ?
Fe2B C25B . 2.039(5) ?
Fe2B C22B . 2.043(6) ?
Fe2B C29B . 2.051(6) ?
Fe2B C21B . 2.071(5) ?
Al1B N2B . 1.931(4) ?
Al1B N4B . 1.943(4) ?
Al1B C5B . 1.982(4) ?
Al1B N1B . 2.004(4) ?
Al1B N3B . 2.013(4) ?
Al1B C1B . 2.426(5) ?
Al1B C3B . 2.427(5) ?
N1B C1B . 1.327(6) ?
N1B C11B . 1.404(6) ?
N2B C1B . 1.336(6) ?
N2B C31B . 1.423(6) ?
N3B C3B . 1.334(6) ?
N3B C21B . 1.393(6) ?
N4B C3B . 1.328(6) ?
N4B C51B . 1.428(6) ?
C1B C2B . 1.496(7) ?
C2B H211 . 0.98 ?
C2B H212 . 0.98 ?
C2B H213 . 0.98 ?
C3B C4B . 1.485(7) ?
C4B H411 . 0.98 ?
C4B H412 . 0.98 ?
C4B H413 . 0.98 ?
C5B H511 . 0.98 ?
C5B H512 . 0.98 ?
C5B H513 . 0.98 ?
C11B C12B . 1.414(7) ?
C11B C15B . 1.435(7) ?
C12B C13B . 1.431(7) ?
C12B H12B . 0.95 ?
C13B C14B . 1.407(8) ?
C13B H13B . 0.95 ?
C14B C15B . 1.423(7) ?
C14B H14B . 0.95 ?
C15B H15B . 0.95 ?
C16B C20B . 1.391(10) ?
C16B C17B . 1.400(11) ?
C16B H16B . 0.95 ?
C17B C18B . 1.406(10) ?
C17B H17B . 0.95 ?
C18B C19B . 1.417(10) ?
C18B H18B . 0.95 ?
C19B C20B . 1.421(9) ?
C19B H19B . 0.95 ?
C20B H20B . 0.95 ?
C21B C22B . 1.427(7) ?
C21B C25B . 1.438(7) ?
C22B C23B . 1.413(8) ?
C22B H22B . 0.95 ?
C23B C24B . 1.412(8) ?
C23B H23B . 0.95 ?
C24B C25B . 1.415(7) ?
C24B H24B . 0.95 ?
C25B H25B . 0.95 ?
C26B C30B . 1.389(11) ?
C26B C27B . 1.420(11) ?
C26B H26B . 0.95 ?
C27B C28B . 1.420(10) ?
C27B H27B . 0.95 ?
C28B C29B . 1.395(10) ?
C28B H28B . 0.95 ?
C29B C30B . 1.419(10) ?
C29B H29B . 0.95 ?
C30B H30B . 0.95 ?
C31B C32B . 1.396(7) ?
C31B C36B . 1.425(7) ?
C32B C33B . 1.378(7) ?
C32B C37B . 1.523(7) ?
C33B C34B . 1.390(9) ?
C33B H33B . 0.95 ?
C34B C35B . 1.382(9) ?
C34B H34B . 0.95 ?
C35B C36B . 1.395(8) ?
C35B H35B . 0.95 ?
C36B C40B . 1.528(8) ?
C37B C39B . 1.522(8) ?
C37B C38B . 1.545(8) ?
C37B H37B . 1.0 ?
C38B H38D . 0.98 ?
C38B H38E . 0.98 ?
C38B H38F . 0.98 ?
C39B H39D . 0.98 ?
C39B H39E . 0.98 ?
C39B H39F . 0.98 ?
C40B C42B . 1.514(9) ?
C40B C41B . 1.548(8) ?
C40B H40B . 1.0 ?
C41B H41D . 0.98 ?
C41B H41E . 0.98 ?
C41B H41F . 0.98 ?
C42B H42D . 0.98 ?
C42B H42E . 0.98 ?
C42B H42F . 0.98 ?
C51B C56B . 1.400(7) ?
C51B C52B . 1.399(7) ?
C52B C53B . 1.385(7) ?
C52B C57B . 1.519(8) ?
C53B C54B . 1.374(9) ?
C53B H53B . 0.95 ?
C54B C55B . 1.368(9) ?
C54B H54B . 0.95 ?
C55B C56B . 1.408(7) ?
C55B H55B . 0.95 ?
C56B C60B . 1.514(8) ?
C57B C59B . 1.532(8) ?
C57B C58B . 1.540(7) ?
C57B H57B . 1.0 ?
C58B H58D . 0.98 ?
C58B H58E . 0.98 ?
C58B H58F . 0.98 ?
C59B H59D . 0.98 ?
C59B H59E . 0.98 ?
C59B H59F . 0.98 ?
C60B C61B . 1.516(8) ?
C60B C62B . 1.524(9) ?
C60B H60B . 1.0 ?
C61B H61D . 0.98 ?
C61B H61E . 0.98 ?
C61B H61F . 0.98 ?
C62B H62D . 0.98 ?
C62B H62E . 0.98 ?
C62B H62F . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C20A Fe1A C17A . . 67.8(3) ?
C20A Fe1A C13A . . 157.8(3) ?
C17A Fe1A C13A . . 124.5(3) ?
C20A Fe1A C14A . . 122.3(3) ?
C17A Fe1A C14A . . 160.8(3) ?
C13A Fe1A C14A . . 40.4(2) ?
C20A Fe1A C19A . . 40.4(3) ?
C17A Fe1A C19A . . 68.3(3) ?
C13A Fe1A C19A . . 122.4(3) ?
C14A Fe1A C19A . . 107.8(3) ?
C20A Fe1A C18A . . 67.7(3) ?
C17A Fe1A C18A . . 40.9(3) ?
C13A Fe1A C18A . . 108.3(3) ?
C14A Fe1A C18A . . 124.0(3) ?
C19A Fe1A C18A . . 40.3(3) ?
C20A Fe1A C15A . . 107.8(3) ?
C17A Fe1A C15A . . 157.3(2) ?
C13A Fe1A C15A . . 68.1(2) ?
C14A Fe1A C15A . . 40.6(2) ?
C19A Fe1A C15A . . 123.8(3) ?
C18A Fe1A C15A . . 160.1(3) ?
C20A Fe1A C16A . . 39.9(3) ?
C17A Fe1A C16A . . 40.7(3) ?
C13A Fe1A C16A . . 161.0(3) ?
C14A Fe1A C16A . . 157.1(3) ?
C19A Fe1A C16A . . 67.9(3) ?
C18A Fe1A C16A . . 68.2(3) ?
C15A Fe1A C16A . . 121.7(3) ?
C20A Fe1A C12A . . 159.9(2) ?
C17A Fe1A C12A . . 108.1(3) ?
C13A Fe1A C12A . . 40.8(2) ?
C14A Fe1A C12A . . 68.1(2) ?
C19A Fe1A C12A . . 158.4(3) ?
C18A Fe1A C12A . . 123.0(3) ?
C15A Fe1A C12A . . 67.9(2) ?
C16A Fe1A C12A . . 124.2(3) ?
C20A Fe1A C11A . . 123.7(2) ?
C17A Fe1A C11A . . 121.8(2) ?
C13A Fe1A C11A . . 68.3(2) ?
C14A Fe1A C11A . . 68.4(2) ?
C19A Fe1A C11A . . 160.0(3) ?
C18A Fe1A C11A . . 158.0(2) ?
C15A Fe1A C11A . . 40.66(19) ?
C16A Fe1A C11A . . 107.5(2) ?
C12A Fe1A C11A . . 40.3(2) ?
C23A Fe2A C24A . . 40.7(2) ?
C23A Fe2A C27A . . 124.8(3) ?
C24A Fe2A C27A . . 162.2(2) ?
C23A Fe2A C30A . . 157.5(3) ?
C24A Fe2A C30A . . 121.8(3) ?
C27A Fe2A C30A . . 68.2(3) ?
C23A Fe2A C26A . . 161.4(3) ?
C24A Fe2A C26A . . 156.0(3) ?
C27A Fe2A C26A . . 40.8(3) ?
C30A Fe2A C26A . . 40.1(2) ?
C23A Fe2A C25A . . 68.9(2) ?
C24A Fe2A C25A . . 41.04(19) ?
C27A Fe2A C25A . . 155.3(2) ?
C30A Fe2A C25A . . 107.0(2) ?
C26A Fe2A C25A . . 119.9(2) ?
C23A Fe2A C22A . . 40.9(2) ?
C24A Fe2A C22A . . 68.6(2) ?
C27A Fe2A C22A . . 107.0(2) ?
C30A Fe2A C22A . . 160.2(2) ?
C26A Fe2A C22A . . 123.9(2) ?
C25A Fe2A C22A . . 68.8(2) ?
C23A Fe2A C28A . . 108.4(3) ?
C24A Fe2A C28A . . 125.3(2) ?
C27A Fe2A C28A . . 41.0(2) ?
C30A Fe2A C28A . . 68.2(3) ?
C26A Fe2A C28A . . 68.5(3) ?
C25A Fe2A C28A . . 161.9(2) ?
C22A Fe2A C28A . . 121.7(2) ?
C23A Fe2A C29A . . 122.2(3) ?
C24A Fe2A C29A . . 108.6(3) ?
C27A Fe2A C29A . . 68.3(2) ?
C30A Fe2A C29A . . 40.8(2) ?
C26A Fe2A C29A . . 68.1(3) ?
C25A Fe2A C29A . . 124.9(2) ?
C22A Fe2A C29A . . 157.2(2) ?
C28A Fe2A C29A . . 40.2(2) ?
C23A Fe2A C21A . . 68.8(2) ?
C24A Fe2A C21A . . 68.8(2) ?
C27A Fe2A C21A . . 120.0(2) ?
C30A Fe2A C21A . . 123.5(2) ?
C26A Fe2A C21A . . 106.3(2) ?
C25A Fe2A C21A . . 40.9(2) ?
C22A Fe2A C21A . . 40.8(2) ?
C28A Fe2A C21A . . 156.4(2) ?
C29A Fe2A C21A . . 161.2(2) ?
N2A Al1A N4A . . 125.24(18) ?
N2A Al1A C5A . . 117.9(2) ?
N4A Al1A C5A . . 116.8(2) ?
N2A Al1A N1A . . 66.54(16) ?
N4A Al1A N1A . . 98.53(17) ?
C5A Al1A N1A . . 104.5(2) ?
N2A Al1A N3A . . 100.33(17) ?
N4A Al1A N3A . . 66.43(16) ?
C5A Al1A N3A . . 105.1(2) ?
N1A Al1A N3A . . 150.36(18) ?
N2A Al1A C1A . . 33.20(16) ?
N4A Al1A C1A . . 117.36(18) ?
C5A Al1A C1A . . 113.7(2) ?
N1A Al1A C1A . . 33.42(15) ?
N3A Al1A C1A . . 129.78(18) ?
N2A Al1A C3A . . 118.31(18) ?
N4A Al1A C3A . . 33.25(16) ?
C5A Al1A C3A . . 113.6(2) ?
N1A Al1A C3A . . 128.32(18) ?
N3A Al1A C3A . . 33.25(16) ?
C1A Al1A C3A . . 132.61(17) ?
C1A N1A C11A . . 128.2(4) ?
C1A N1A Al1A . . 90.0(3) ?
C11A N1A Al1A . . 141.0(3) ?
C1A N2A C31A . . 125.5(4) ?
C1A N2A Al1A . . 94.2(3) ?
C31A N2A Al1A . . 139.5(3) ?
C3A N3A C21A . . 127.6(4) ?
C3A N3A Al1A . . 90.1(3) ?
C21A N3A Al1A . . 140.4(3) ?
C3A N4A C51A . . 126.8(4) ?
C3A N4A Al1A . . 94.2(3) ?
C51A N4A Al1A . . 138.9(3) ?
N2A C1A N1A . . 108.9(4) ?
N2A C1A C2A . . 125.6(4) ?
N1A C1A C2A . . 125.5(4) ?
N2A C1A Al1A . . 52.5(2) ?
N1A C1A Al1A . . 56.6(2) ?
C2A C1A Al1A . . 175.4(4) ?
C1A C2A H201 . . 109.5 ?
C1A C2A H202 . . 109.5 ?
H201 C2A H202 . . 109.5 ?
C1A C2A H203 . . 109.5 ?
H201 C2A H203 . . 109.5 ?
H202 C2A H203 . . 109.5 ?
N3A C3A N4A . . 109.1(4) ?
N3A C3A C4A . . 126.2(5) ?
N4A C3A C4A . . 124.8(4) ?
N3A C3A Al1A . . 56.7(3) ?
N4A C3A Al1A . . 52.6(2) ?
C4A C3A Al1A . . 175.7(4) ?
C3A C4A H401 . . 109.5 ?
C3A C4A H402 . . 109.5 ?
H401 C4A H402 . . 109.5 ?
C3A C4A H403 . . 109.5 ?
H401 C4A H403 . . 109.5 ?
H402 C4A H403 . . 109.5 ?
Al1A C5A H501 . . 109.5 ?
Al1A C5A H502 . . 109.5 ?
H501 C5A H502 . . 109.5 ?
Al1A C5A H503 . . 109.5 ?
H501 C5A H503 . . 109.5 ?
H502 C5A H503 . . 109.5 ?
N1A C11A C12A . . 132.3(5) ?
N1A C11A C15A . . 120.7(4) ?
C12A C11A C15A . . 107.0(4) ?
N1A C11A Fe1A . . 127.7(3) ?
C12A C11A Fe1A . . 69.3(3) ?
C15A C11A Fe1A . . 68.8(3) ?
C11A C12A C13A . . 108.3(5) ?
C11A C12A Fe1A . . 70.4(3) ?
C13A C12A Fe1A . . 68.9(3) ?
C11A C12A H12A . . 125.9 ?
C13A C12A H12A . . 125.9 ?
Fe1A C12A H12A . . 126.4 ?
C14A C13A C12A . . 108.2(5) ?
C14A C13A Fe1A . . 69.9(3) ?
C12A C13A Fe1A . . 70.4(3) ?
C14A C13A H13A . . 125.9 ?
C12A C13A H13A . . 125.9 ?
Fe1A C13A H13A . . 125.4 ?
C13A C14A C15A . . 108.1(5) ?
C13A C14A Fe1A . . 69.7(3) ?
C15A C14A Fe1A . . 70.0(3) ?
C13A C14A H14A . . 126.0 ?
C15A C14A H14A . . 126.0 ?
Fe1A C14A H14A . . 125.9 ?
C14A C15A C11A . . 108.4(5) ?
C14A C15A Fe1A . . 69.4(3) ?
C11A C15A Fe1A . . 70.5(3) ?
C14A C15A H15A . . 125.8 ?
C11A C15A H15A . . 125.8 ?
Fe1A C15A H15A . . 125.9 ?
C20A C16A C17A . . 107.6(6) ?
C20A C16A Fe1A . . 69.4(4) ?
C17A C16A Fe1A . . 69.2(4) ?
C20A C16A H16A . . 126.2 ?
C17A C16A H16A . . 126.2 ?
Fe1A C16A H16A . . 126.8 ?
C16A C17A C18A . . 107.6(6) ?
C16A C17A Fe1A . . 70.2(4) ?
C18A C17A Fe1A . . 69.8(4) ?
C16A C17A H17A . . 126.2 ?
C18A C17A H17A . . 126.2 ?
Fe1A C17A H17A . . 125.4 ?
C19A C18A C17A . . 107.8(6) ?
C19A C18A Fe1A . . 69.7(4) ?
C17A C18A Fe1A . . 69.4(4) ?
C19A C18A H18A . . 126.1 ?
C17A C18A H18A . . 126.1 ?
Fe1A C18A H18A . . 126.4 ?
C18A C19A C20A . . 107.8(7) ?
C18A C19A Fe1A . . 70.0(4) ?
C20A C19A Fe1A . . 69.7(4) ?
C18A C19A H19A . . 126.1 ?
C20A C19A H19A . . 126.1 ?
Fe1A C19A H19A . . 125.8 ?
C16A C20A C19A . . 109.3(7) ?
C16A C20A Fe1A . . 70.7(4) ?
C19A C20A Fe1A . . 70.0(4) ?
C16A C20A H20A . . 125.4 ?
C19A C20A H20A . . 125.4 ?
Fe1A C20A H20A . . 125.6 ?
N3A C21A C25A . . 121.2(4) ?
N3A C21A C22A . . 131.5(5) ?
C25A C21A C22A . . 107.3(5) ?
N3A C21A Fe2A . . 127.6(3) ?
C25A C21A Fe2A . . 68.7(3) ?
C22A C21A Fe2A . . 69.0(3) ?
C23A C22A C21A . . 108.1(5) ?
C23A C22A Fe2A . . 68.7(3) ?
C21A C22A Fe2A . . 70.3(3) ?
C23A C22A H22A . . 126.0 ?
C21A C22A H22A . . 126.0 ?
Fe2A C22A H22A . . 126.6 ?
C24A C23A C22A . . 108.5(5) ?
C24A C23A Fe2A . . 70.0(3) ?
C22A C23A Fe2A . . 70.4(3) ?
C24A C23A H23A . . 125.7 ?
C22A C23A H23A . . 125.7 ?
Fe2A C23A H23A . . 125.5 ?
C23A C24A C25A . . 108.2(5) ?
C23A C24A Fe2A . . 69.3(3) ?
C25A C24A Fe2A . . 69.7(3) ?
C23A C24A H24A . . 125.9 ?
C25A C24A H24A . . 125.9 ?
Fe2A C24A H24A . . 126.6 ?
C24A C25A C21A . . 107.9(5) ?
C24A C25A Fe2A . . 69.2(3) ?
C21A C25A Fe2A . . 70.4(3) ?
C24A C25A H25A . . 126.1 ?
C21A C25A H25A . . 126.1 ?
Fe2A C25A H25A . . 125.8 ?
C30A C26A C27A . . 108.4(5) ?
C30A C26A Fe2A . . 70.0(3) ?
C27A C26A Fe2A . . 69.5(3) ?
C30A C26A H26A . . 125.8 ?
C27A C26A H26A . . 125.8 ?
Fe2A C26A H26A . . 126.2 ?
C26A C27A C28A . . 107.6(5) ?
C26A C27A Fe2A . . 69.7(3) ?
C28A C27A Fe2A . . 70.1(3) ?
C26A C27A H27A . . 126.2 ?
C28A C27A H27A . . 126.2 ?
Fe2A C27A H27A . . 125.7 ?
C29A C28A C27A . . 107.8(5) ?
C29A C28A Fe2A . . 70.2(3) ?
C27A C28A Fe2A . . 68.9(3) ?
C29A C28A H28A . . 126.1 ?
C27A C28A H28A . . 126.1 ?
Fe2A C28A H28A . . 126.3 ?
C28A C29A C30A . . 107.6(5) ?
C28A C29A Fe2A . . 69.6(3) ?
C30A C29A Fe2A . . 68.8(3) ?
C28A C29A H29A . . 126.2 ?
C30A C29A H29A . . 126.2 ?
Fe2A C29A H29A . . 127.0 ?
C26A C30A C29A . . 108.5(6) ?
C26A C30A Fe2A . . 69.9(4) ?
C29A C30A Fe2A . . 70.4(4) ?
C26A C30A H30A . . 125.7 ?
C29A C30A H30A . . 125.7 ?
Fe2A C30A H30A . . 125.6 ?
C32A C31A C36A . . 121.3(4) ?
C32A C31A N2A . . 119.5(4) ?
C36A C31A N2A . . 119.1(4) ?
C31A C32A C33A . . 118.7(5) ?
C31A C32A C37A . . 121.4(5) ?
C33A C32A C37A . . 119.8(5) ?
C34A C33A C32A . . 120.3(5) ?
C34A C33A H33A . . 119.9 ?
C32A C33A H33A . . 119.9 ?
C35A C34A C33A . . 120.5(5) ?
C35A C34A H34A . . 119.8 ?
C33A C34A H34A . . 119.8 ?
C34A C35A C36A . . 121.5(5) ?
C34A C35A H35A . . 119.3 ?
C36A C35A H35A . . 119.3 ?
C35A C36A C31A . . 117.8(5) ?
C35A C36A C40A . . 119.4(5) ?
C31A C36A C40A . . 122.8(4) ?
C39A C37A C38A . . 111.7(6) ?
C39A C37A C32A . . 110.5(5) ?
C38A C37A C32A . . 114.5(5) ?
C39A C37A H37A . . 106.5 ?
C38A C37A H37A . . 106.5 ?
C32A C37A H37A . . 106.5 ?
C37A C38A H38A . . 109.5 ?
C37A C38A H38B . . 109.5 ?
H38A C38A H38B . . 109.5 ?
C37A C38A H38C . . 109.5 ?
H38A C38A H38C . . 109.5 ?
H38B C38A H38C . . 109.5 ?
C37A C39A H39A . . 109.5 ?
C37A C39A H39B . . 109.5 ?
H39A C39A H39B . . 109.5 ?
C37A C39A H39C . . 109.5 ?
H39A C39A H39C . . 109.5 ?
H39B C39A H39C . . 109.5 ?
C36A C40A C42A . . 112.6(5) ?
C36A C40A C41A . . 111.2(5) ?
C42A C40A C41A . . 110.0(5) ?
C36A C40A H40A . . 107.6 ?
C42A C40A H40A . . 107.6 ?
C41A C40A H40A . . 107.6 ?
C40A C41A H41A . . 109.5 ?
C40A C41A H41B . . 109.5 ?
H41A C41A H41B . . 109.5 ?
C40A C41A H41C . . 109.5 ?
H41A C41A H41C . . 109.5 ?
H41B C41A H41C . . 109.5 ?
C40A C42A H42A . . 109.5 ?
C40A C42A H42B . . 109.5 ?
H42A C42A H42B . . 109.5 ?
C40A C42A H42C . . 109.5 ?
H42A C42A H42C . . 109.5 ?
H42B C42A H42C . . 109.5 ?
C52A C51A C56A . . 121.7(5) ?
C52A C51A N4A . . 117.8(4) ?
C56A C51A N4A . . 120.2(5) ?
C53A C52A C51A . . 118.0(5) ?
C53A C52A C57A . . 120.4(5) ?
C51A C52A C57A . . 121.5(4) ?
C54A C53A C52A . . 120.6(6) ?
C54A C53A H53A . . 119.7 ?
C52A C53A H53A . . 119.7 ?
C55A C54A C53A . . 120.3(5) ?
C55A C54A H54A . . 119.8 ?
C53A C54A H54A . . 119.8 ?
C54A C55A C56A . . 122.2(6) ?
C54A C55A H55A . . 118.9 ?
C56A C55A H55A . . 118.9 ?
C55A C56A C51A . . 117.2(5) ?
C55A C56A C60A . . 120.2(5) ?
C51A C56A C60A . . 122.6(5) ?
C52A C57A C58A . . 114.2(5) ?
C52A C57A C59A . . 110.2(5) ?
C58A C57A C59A . . 111.7(5) ?
C52A C57A H57A . . 106.8 ?
C58A C57A H57A . . 106.8 ?
C59A C57A H57A . . 106.8 ?
C57A C58A H58A . . 109.5 ?
C57A C58A H58B . . 109.5 ?
H58A C58A H58B . . 109.5 ?
C57A C58A H58C . . 109.5 ?
H58A C58A H58C . . 109.5 ?
H58B C58A H58C . . 109.5 ?
C57A C59A H59A . . 109.5 ?
C57A C59A H59B . . 109.5 ?
H59A C59A H59B . . 109.5 ?
C57A C59A H59C . . 109.5 ?
H59A C59A H59C . . 109.5 ?
H59B C59A H59C . . 109.5 ?
C61A C60A C56A . . 113.6(5) ?
C61A C60A C62A . . 109.6(5) ?
C56A C60A C62A . . 112.2(5) ?
C61A C60A H60A . . 107.0 ?
C56A C60A H60A . . 107.0 ?
C62A C60A H60A . . 107.0 ?
C60A C61A H61A . . 109.5 ?
C60A C61A H61B . . 109.5 ?
H61A C61A H61B . . 109.5 ?
C60A C61A H61C . . 109.5 ?
H61A C61A H61C . . 109.5 ?
H61B C61A H61C . . 109.5 ?
C60A C62A H62A . . 109.5 ?
C60A C62A H62B . . 109.5 ?
H62A C62A H62B . . 109.5 ?
C60A C62A H62C . . 109.5 ?
H62A C62A H62C . . 109.5 ?
H62B C62A H62C . . 109.5 ?
C16B Fe1B C17B . . 40.4(3) ?
C16B Fe1B C14B . . 159.6(3) ?
C17B Fe1B C14B . . 159.1(3) ?
C16B Fe1B C19B . . 68.2(3) ?
C17B Fe1B C19B . . 68.7(3) ?
C14B Fe1B C19B . . 108.6(3) ?
C16B Fe1B C13B . . 123.0(3) ?
C17B Fe1B C13B . . 158.6(3) ?
C14B Fe1B C13B . . 40.4(2) ?
C19B Fe1B C13B . . 122.9(3) ?
C16B Fe1B C18B . . 67.6(3) ?
C17B Fe1B C18B . . 40.4(3) ?
C14B Fe1B C18B . . 124.1(3) ?
C19B Fe1B C18B . . 40.6(3) ?
C13B Fe1B C18B . . 159.4(3) ?
C16B Fe1B C12B . . 106.4(3) ?
C17B Fe1B C12B . . 121.8(3) ?
C14B Fe1B C12B . . 68.7(2) ?
C19B Fe1B C12B . . 158.3(3) ?
C13B Fe1B C12B . . 41.0(2) ?
C18B Fe1B C12B . . 158.7(3) ?
C16B Fe1B C15B . . 157.7(3) ?
C17B Fe1B C15B . . 122.4(3) ?
C14B Fe1B C15B . . 40.8(2) ?
C19B Fe1B C15B . . 124.4(3) ?
C13B Fe1B C15B . . 68.3(2) ?
C18B Fe1B C15B . . 108.8(3) ?
C12B Fe1B C15B . . 68.5(2) ?
C16B Fe1B C20B . . 39.9(3) ?
C17B Fe1B C20B . . 67.7(3) ?
C14B Fe1B C20B . . 124.6(3) ?
C19B Fe1B C20B . . 40.7(3) ?
C13B Fe1B C20B . . 108.2(3) ?
C18B Fe1B C20B . . 67.5(3) ?
C12B Fe1B C20B . . 121.9(3) ?
C15B Fe1B C20B . . 161.2(3) ?
C16B Fe1B C11B . . 121.4(3) ?
C17B Fe1B C11B . . 106.9(2) ?
C14B Fe1B C11B . . 68.5(2) ?
C19B Fe1B C11B . . 160.6(3) ?
C13B Fe1B C11B . . 68.2(2) ?
C18B Fe1B C11B . . 123.9(2) ?
C12B Fe1B C11B . . 40.2(2) ?
C15B Fe1B C11B . . 40.8(2) ?
C20B Fe1B C11B . . 156.8(2) ?
C23B Fe2B C26B . . 159.6(3) ?
C23B Fe2B C27B . . 123.5(3) ?
C26B Fe2B C27B . . 41.1(3) ?
C23B Fe2B C24B . . 40.8(2) ?
C26B Fe2B C24B . . 157.9(3) ?
C27B Fe2B C24B . . 159.3(3) ?
C23B Fe2B C28B . . 108.6(3) ?
C26B Fe2B C28B . . 68.7(3) ?
C27B Fe2B C28B . . 41.0(3) ?
C24B Fe2B C28B . . 122.6(3) ?
C23B Fe2B C30B . . 159.4(3) ?
C26B Fe2B C30B . . 40.0(3) ?
C27B Fe2B C30B . . 68.2(4) ?
C24B Fe2B C30B . . 122.4(3) ?
C28B Fe2B C30B . . 68.1(3) ?
C23B Fe2B C25B . . 68.3(2) ?
C26B Fe2B C25B . . 122.0(3) ?
C27B Fe2B C25B . . 158.9(3) ?
C24B Fe2B C25B . . 40.7(2) ?
C28B Fe2B C25B . . 158.1(3) ?
C30B Fe2B C25B . . 106.8(3) ?
C23B Fe2B C22B . . 40.7(2) ?
C26B Fe2B C22B . . 123.0(3) ?
C27B Fe2B C22B . . 108.2(3) ?
C24B Fe2B C22B . . 68.7(2) ?
C28B Fe2B C22B . . 124.4(3) ?
C30B Fe2B C22B . . 158.0(3) ?
C25B Fe2B C22B . . 68.3(2) ?
C23B Fe2B C29B . . 123.8(3) ?
C26B Fe2B C29B . . 67.9(3) ?
C27B Fe2B C29B . . 68.0(3) ?
C24B Fe2B C29B . . 107.5(3) ?
C28B Fe2B C29B . . 40.0(3) ?
C30B Fe2B C29B . . 40.6(3) ?
C25B Fe2B C29B . . 122.4(3) ?
C22B Fe2B C29B . . 160.1(3) ?
C23B Fe2B C21B . . 68.5(2) ?
C26B Fe2B C21B . . 106.8(3) ?
C27B Fe2B C21B . . 122.9(3) ?
C24B Fe2B C21B . . 69.0(2) ?
C28B Fe2B C21B . . 160.0(3) ?
C30B Fe2B C21B . . 121.7(3) ?
C25B Fe2B C21B . . 40.95(19) ?
C22B Fe2B C21B . . 40.6(2) ?
C29B Fe2B C21B . . 158.1(3) ?
N2B Al1B N4B . . 126.69(18) ?
N2B Al1B C5B . . 116.7(2) ?
N4B Al1B C5B . . 116.6(2) ?
N2B Al1B N1B . . 66.44(16) ?
N4B Al1B N1B . . 99.00(17) ?
C5B Al1B N1B . . 105.6(2) ?
N2B Al1B N3B . . 99.45(17) ?
N4B Al1B N3B . . 66.31(16) ?
C5B Al1B N3B . . 105.5(2) ?
N1B Al1B N3B . . 148.91(17) ?
N2B Al1B C1B . . 33.32(16) ?
N4B Al1B C1B . . 117.93(17) ?
C5B Al1B C1B . . 114.08(19) ?
N1B Al1B C1B . . 33.17(15) ?
N3B Al1B C1B . . 128.43(17) ?
N2B Al1B C3B . . 119.08(18) ?
N4B Al1B C3B . . 33.09(16) ?
C5B Al1B C3B . . 113.2(2) ?
N1B Al1B C3B . . 128.39(17) ?
N3B Al1B C3B . . 33.35(15) ?
C1B Al1B C3B . . 132.74(17) ?
C1B N1B C11B . . 128.3(4) ?
C1B N1B Al1B . . 91.1(3) ?
C11B N1B Al1B . . 140.2(3) ?
C1B N2B C31B . . 126.7(4) ?
C1B N2B Al1B . . 94.1(3) ?
C31B N2B Al1B . . 139.0(3) ?
C3B N3B C21B . . 127.2(4) ?
C3B N3B Al1B . . 90.6(3) ?
C21B N3B Al1B . . 141.6(3) ?
C3B N4B C51B . . 126.2(4) ?
C3B N4B Al1B . . 93.9(3) ?
C51B N4B Al1B . . 138.4(3) ?
N1B C1B N2B . . 108.2(4) ?
N1B C1B C2B . . 126.7(4) ?
N2B C1B C2B . . 125.2(4) ?
N1B C1B Al1B . . 55.7(2) ?
N2B C1B Al1B . . 52.5(2) ?
C2B C1B Al1B . . 175.9(4) ?
C1B C2B H211 . . 109.5 ?
C1B C2B H212 . . 109.5 ?
H211 C2B H212 . . 109.5 ?
C1B C2B H213 . . 109.5 ?
H211 C2B H213 . . 109.5 ?
H212 C2B H213 . . 109.5 ?
N4B C3B N3B . . 108.8(4) ?
N4B C3B C4B . . 125.0(4) ?
N3B C3B C4B . . 126.2(4) ?
N4B C3B Al1B . . 53.0(2) ?
N3B C3B Al1B . . 56.0(2) ?
C4B C3B Al1B . . 175.5(4) ?
C3B C4B H411 . . 109.5 ?
C3B C4B H412 . . 109.5 ?
H411 C4B H412 . . 109.5 ?
C3B C4B H413 . . 109.5 ?
H411 C4B H413 . . 109.5 ?
H412 C4B H413 . . 109.5 ?
Al1B C5B H511 . . 109.5 ?
Al1B C5B H512 . . 109.5 ?
H511 C5B H512 . . 109.5 ?
Al1B C5B H513 . . 109.5 ?
H511 C5B H513 . . 109.5 ?
H512 C5B H513 . . 109.5 ?
N1B C11B C12B . . 121.0(4) ?
N1B C11B C15B . . 131.4(5) ?
C12B C11B C15B . . 107.6(4) ?
N1B C11B Fe1B . . 128.7(3) ?
C12B C11B Fe1B . . 68.8(3) ?
C15B C11B Fe1B . . 68.7(3) ?
C11B C12B C13B . . 108.2(5) ?
C11B C12B Fe1B . . 71.0(3) ?
C13B C12B Fe1B . . 69.4(3) ?
C11B C12B H12B . . 125.9 ?
C13B C12B H12B . . 125.9 ?
Fe1B C12B H12B . . 125.2 ?
C14B C13B C12B . . 108.1(5) ?
C14B C13B Fe1B . . 69.5(3) ?
C12B C13B Fe1B . . 69.5(3) ?
C14B C13B H13B . . 126.0 ?
C12B C13B H13B . . 126.0 ?
Fe1B C13B H13B . . 126.6 ?
C13B C14B C15B . . 108.4(5) ?
C13B C14B Fe1B . . 70.1(3) ?
C15B C14B Fe1B . . 70.1(3) ?
C13B C14B H14B . . 125.8 ?
C15B C14B H14B . . 125.8 ?
Fe1B C14B H14B . . 125.6 ?
C14B C15B C11B . . 107.7(5) ?
C14B C15B Fe1B . . 69.1(3) ?
C11B C15B Fe1B . . 70.5(3) ?
C14B C15B H15B . . 126.1 ?
C11B C15B H15B . . 126.1 ?
Fe1B C15B H15B . . 125.9 ?
C20B C16B C17B . . 108.9(7) ?
C20B C16B Fe1B . . 70.8(4) ?
C17B C16B Fe1B . . 69.8(4) ?
C20B C16B H16B . . 125.6 ?
C17B C16B H16B . . 125.6 ?
Fe1B C16B H16B . . 125.4 ?
C16B C17B C18B . . 107.5(6) ?
C16B C17B Fe1B . . 69.8(4) ?
C18B C17B Fe1B . . 70.3(4) ?
C16B C17B H17B . . 126.3 ?
C18B C17B H17B . . 126.3 ?
Fe1B C17B H17B . . 125.3 ?
C17B C18B C19B . . 108.7(7) ?
C17B C18B Fe1B . . 69.3(4) ?
C19B C18B Fe1B . . 69.6(4) ?
C17B C18B H18B . . 125.6 ?
C19B C18B H18B . . 125.6 ?
Fe1B C18B H18B . . 127.0 ?
C18B C19B C20B . . 106.4(7) ?
C18B C19B Fe1B . . 69.8(4) ?
C20B C19B Fe1B . . 70.0(4) ?
C18B C19B H19B . . 126.8 ?
C20B C19B H19B . . 126.8 ?
Fe1B C19B H19B . . 125.1 ?
C16B C20B C19B . . 108.4(7) ?
C16B C20B Fe1B . . 69.3(4) ?
C19B C20B Fe1B . . 69.3(4) ?
C16B C20B H20B . . 125.8 ?
C19B C20B H20B . . 125.8 ?
Fe1B C20B H20B . . 127.2 ?
N3B C21B C22B . . 132.9(5) ?
N3B C21B C25B . . 120.8(4) ?
C22B C21B C25B . . 106.3(4) ?
N3B C21B Fe2B . . 128.8(4) ?
C22B C21B Fe2B . . 68.7(3) ?
C25B C21B Fe2B . . 68.3(3) ?
C23B C22B C21B . . 108.4(5) ?
C23B C22B Fe2B . . 68.7(3) ?
C21B C22B Fe2B . . 70.7(3) ?
C23B C22B H22B . . 125.8 ?
C21B C22B H22B . . 125.8 ?
Fe2B C22B H22B . . 126.3 ?
C22B C23B C24B . . 109.0(5) ?
C22B C23B Fe2B . . 70.6(3) ?
C24B C23B Fe2B . . 70.0(3) ?
C22B C23B H23B . . 125.5 ?
C24B C23B H23B . . 125.5 ?
Fe2B C23B H23B . . 125.5 ?
C23B C24B C25B . . 107.3(5) ?
C23B C24B Fe2B . . 69.2(3) ?
C25B C24B Fe2B . . 70.0(3) ?
C23B C24B H24B . . 126.4 ?
C25B C24B H24B . . 126.4 ?
Fe2B C24B H24B . . 126.1 ?
C24B C25B C21B . . 109.0(5) ?
C24B C25B Fe2B . . 69.3(3) ?
C21B C25B Fe2B . . 70.7(3) ?
C24B C25B H25B . . 125.5 ?
C21B C25B H25B . . 125.5 ?
Fe2B C25B H25B . . 126.1 ?
C30B C26B C27B . . 108.3(7) ?
C30B C26B Fe2B . . 70.6(4) ?
C27B C26B Fe2B . . 69.6(4) ?
C30B C26B H26B . . 125.8 ?
C27B C26B H26B . . 125.8 ?
Fe2B C26B H26B . . 125.6 ?
C28B C27B C26B . . 107.3(7) ?
C28B C27B Fe2B . . 69.8(4) ?
C26B C27B Fe2B . . 69.3(4) ?
C28B C27B H27B . . 126.4 ?
C26B C27B H27B . . 126.4 ?
Fe2B C27B H27B . . 126.0 ?
C29B C28B C27B . . 108.1(7) ?
C29B C28B Fe2B . . 70.7(4) ?
C27B C28B Fe2B . . 69.2(4) ?
C29B C28B H28B . . 126.0 ?
C27B C28B H28B . . 126.0 ?
Fe2B C28B H28B . . 125.7 ?
C28B C29B C30B . . 108.1(7) ?
C28B C29B Fe2B . . 69.3(4) ?
C30B C29B Fe2B . . 69.1(4) ?
C28B C29B H29B . . 125.9 ?
C30B C29B H29B . . 125.9 ?
Fe2B C29B H29B . . 127.2 ?
C26B C30B C29B . . 108.2(7) ?
C26B C30B Fe2B . . 69.4(4) ?
C29B C30B Fe2B . . 70.2(4) ?
C26B C30B H30B . . 125.9 ?
C29B C30B H30B . . 125.9 ?
Fe2B C30B H30B . . 126.0 ?
C32B C31B N2B . . 119.1(4) ?
C32B C31B C36B . . 120.6(5) ?
N2B C31B C36B . . 120.1(5) ?
C33B C32B C31B . . 119.6(5) ?
C33B C32B C37B . . 120.8(5) ?
C31B C32B C37B . . 119.4(4) ?
C32B C33B C34B . . 120.5(6) ?
C32B C33B H33B . . 119.7 ?
C34B C33B H33B . . 119.7 ?
C35B C34B C33B . . 120.3(5) ?
C35B C34B H34B . . 119.8 ?
C33B C34B H34B . . 119.8 ?
C34B C35B C36B . . 121.0(5) ?
C34B C35B H35B . . 119.5 ?
C36B C35B H35B . . 119.5 ?
C35B C36B C31B . . 117.9(5) ?
C35B C36B C40B . . 120.2(5) ?
C31B C36B C40B . . 121.9(5) ?
C39B C37B C32B . . 114.1(5) ?
C39B C37B C38B . . 111.0(5) ?
C32B C37B C38B . . 109.9(4) ?
C39B C37B H37B . . 107.2 ?
C32B C37B H37B . . 107.2 ?
C38B C37B H37B . . 107.2 ?
C37B C38B H38D . . 109.5 ?
C37B C38B H38E . . 109.5 ?
H38D C38B H38E . . 109.5 ?
C37B C38B H38F . . 109.5 ?
H38D C38B H38F . . 109.5 ?
H38E C38B H38F . . 109.5 ?
C37B C39B H39D . . 109.5 ?
C37B C39B H39E . . 109.5 ?
H39D C39B H39E . . 109.5 ?
C37B C39B H39F . . 109.5 ?
H39D C39B H39F . . 109.5 ?
H39E C39B H39F . . 109.5 ?
C42B C40B C36B . . 111.6(5) ?
C42B C40B C41B . . 110.1(5) ?
C36B C40B C41B . . 110.9(6) ?
C42B C40B H40B . . 108.0 ?
C36B C40B H40B . . 108.0 ?
C41B C40B H40B . . 108.0 ?
C40B C41B H41D . . 109.5 ?
C40B C41B H41E . . 109.5 ?
H41D C41B H41E . . 109.5 ?
C40B C41B H41F . . 109.5 ?
H41D C41B H41F . . 109.5 ?
H41E C41B H41F . . 109.5 ?
C40B C42B H42D . . 109.5 ?
C40B C42B H42E . . 109.5 ?
H42D C42B H42E . . 109.5 ?
C40B C42B H42F . . 109.5 ?
H42D C42B H42F . . 109.5 ?
H42E C42B H42F . . 109.5 ?
C56B C51B C52B . . 120.6(4) ?
C56B C51B N4B . . 119.9(5) ?
C52B C51B N4B . . 119.3(4) ?
C53B C52B C51B . . 118.6(5) ?
C53B C52B C57B . . 121.0(5) ?
C51B C52B C57B . . 120.4(4) ?
C54B C53B C52B . . 121.4(6) ?
C54B C53B H53B . . 119.3 ?
C52B C53B H53B . . 119.3 ?
C55B C54B C53B . . 120.4(5) ?
C55B C54B H54B . . 119.8 ?
C53B C54B H54B . . 119.8 ?
C54B C55B C56B . . 120.4(6) ?
C54B C55B H55B . . 119.8 ?
C56B C55B H55B . . 119.8 ?
C51B C56B C55B . . 118.6(5) ?
C51B C56B C60B . . 122.2(4) ?
C55B C56B C60B . . 119.2(5) ?
C52B C57B C59B . . 110.2(5) ?
C52B C57B C58B . . 113.7(5) ?
C59B C57B C58B . . 110.2(5) ?
C52B C57B H57B . . 107.5 ?
C59B C57B H57B . . 107.5 ?
C58B C57B H57B . . 107.5 ?
C57B C58B H58D . . 109.5 ?
C57B C58B H58E . . 109.5 ?
H58D C58B H58E . . 109.5 ?
C57B C58B H58F . . 109.5 ?
H58D C58B H58F . . 109.5 ?
H58E C58B H58F . . 109.5 ?
C57B C59B H59D . . 109.5 ?
C57B C59B H59E . . 109.5 ?
H59D C59B H59E . . 109.5 ?
C57B C59B H59F . . 109.5 ?
H59D C59B H59F . . 109.5 ?
H59E C59B H59F . . 109.5 ?
C56B C60B C61B . . 111.5(5) ?
C56B C60B C62B . . 111.4(5) ?
C61B C60B C62B . . 109.8(5) ?
C56B C60B H60B . . 108.0 ?
C61B C60B H60B . . 108.0 ?
C62B C60B H60B . . 108.0 ?
C60B C61B H61D . . 109.5 ?
C60B C61B H61E . . 109.5 ?
H61D C61B H61E . . 109.5 ?
C60B C61B H61F . . 109.5 ?
H61D C61B H61F . . 109.5 ?
H61E C61B H61F . . 109.5 ?
C60B C62B H62D . . 109.5 ?
C60B C62B H62E . . 109.5 ?
H62D C62B H62E . . 109.5 ?
C60B C62B H62F . . 109.5 ?
H62D C62B H62F . . 109.5 ?
H62E C62B H62F . . 109.5 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C31A N2A C1A N1A . . . . -176.7(4) ?
Al1A N2A C1A N1A . . . . -4.8(4) ?
C31A N2A C1A C2A . . . . 3.0(8) ?
Al1A N2A C1A C2A . . . . 174.8(5) ?
C31A N2A C1A Al1A . . . . -171.9(6) ?
C11A N1A C1A N2A . . . . 176.5(5) ?
Al1A N1A C1A N2A . . . . 4.6(4) ?
C11A N1A C1A C2A . . . . -3.2(8) ?
Al1A N1A C1A C2A . . . . -175.1(5) ?
C11A N1A C1A Al1A . . . . 171.9(6) ?
C21A N3A C3A N4A . . . . 170.8(5) ?
Al1A N3A C3A N4A . . . . 4.0(4) ?
C21A N3A C3A C4A . . . . -9.3(9) ?
Al1A N3A C3A C4A . . . . -176.1(5) ?
C21A N3A C3A Al1A . . . . 166.8(6) ?
C51A N4A C3A N3A . . . . 178.9(4) ?
Al1A N4A C3A N3A . . . . -4.2(4) ?
C51A N4A C3A C4A . . . . -0.9(8) ?
Al1A N4A C3A C4A . . . . 175.9(5) ?
C51A N4A C3A Al1A . . . . -176.8(6) ?
C1A N1A C11A C12A . . . . 14.3(9) ?
Al1A N1A C11A C12A . . . . -178.6(4) ?
C1A N1A C11A C15A . . . . -167.3(5) ?
Al1A N1A C11A C15A . . . . -0.3(8) ?
C1A N1A C11A Fe1A . . . . -81.4(6) ?
Al1A N1A C11A Fe1A . . . . 85.6(6) ?
N1A C11A C12A C13A . . . . 178.7(5) ?
C15A C11A C12A C13A . . . . 0.1(6) ?
Fe1A C11A C12A C13A . . . . -58.6(4) ?
N1A C11A C12A Fe1A . . . . -122.7(6) ?
C15A C11A C12A Fe1A . . . . 58.8(4) ?
C11A C12A C13A C14A . . . . -0.4(6) ?
Fe1A C12A C13A C14A . . . . -59.9(4) ?
C11A C12A C13A Fe1A . . . . 59.6(4) ?
C12A C13A C14A C15A . . . . 0.5(7) ?
Fe1A C13A C14A C15A . . . . -59.7(4) ?
C12A C13A C14A Fe1A . . . . 60.2(4) ?
C13A C14A C15A C11A . . . . -0.4(7) ?
Fe1A C14A C15A C11A . . . . -59.9(4) ?
C13A C14A C15A Fe1A . . . . 59.5(4) ?
N1A C11A C15A C14A . . . . -178.6(5) ?
C12A C11A C15A C14A . . . . 0.2(6) ?
Fe1A C11A C15A C14A . . . . 59.2(4) ?
N1A C11A C15A Fe1A . . . . 122.2(5) ?
C12A C11A C15A Fe1A . . . . -59.1(4) ?
C20A C16A C17A C18A . . . . 1.0(7) ?
Fe1A C16A C17A C18A . . . . 60.0(5) ?
C20A C16A C17A Fe1A . . . . -59.0(4) ?
C16A C17A C18A C19A . . . . -1.0(7) ?
Fe1A C17A C18A C19A . . . . 59.3(5) ?
C16A C17A C18A Fe1A . . . . -60.3(4) ?
C17A C18A C19A C20A . . . . 0.6(8) ?
Fe1A C18A C19A C20A . . . . 59.7(5) ?
C17A C18A C19A Fe1A . . . . -59.1(5) ?
C17A C16A C20A C19A . . . . -0.7(7) ?
Fe1A C16A C20A C19A . . . . -59.5(5) ?
C17A C16A C20A Fe1A . . . . 58.8(4) ?
C18A C19A C20A C16A . . . . 0.0(8) ?
Fe1A C19A C20A C16A . . . . 59.9(5) ?
C18A C19A C20A Fe1A . . . . -59.9(5) ?
C3A N3A C21A C25A . . . . -158.6(5) ?
Al1A N3A C21A C25A . . . . 0.3(8) ?
C3A N3A C21A C22A . . . . 21.7(9) ?
Al1A N3A C21A C22A . . . . -179.4(4) ?
C3A N3A C21A Fe2A . . . . -72.7(7) ?
Al1A N3A C21A Fe2A . . . . 86.3(6) ?
N3A C21A C22A C23A . . . . 179.3(5) ?
C25A C21A C22A C23A . . . . -0.5(6) ?
Fe2A C21A C22A C23A . . . . -58.5(4) ?
N3A C21A C22A Fe2A . . . . -122.2(6) ?
C25A C21A C22A Fe2A . . . . 58.1(4) ?
C21A C22A C23A C24A . . . . -0.3(7) ?
Fe2A C22A C23A C24A . . . . -59.8(4) ?
C21A C22A C23A Fe2A . . . . 59.5(4) ?
C22A C23A C24A C25A . . . . 1.0(7) ?
Fe2A C23A C24A C25A . . . . -59.1(4) ?
C22A C23A C24A Fe2A . . . . 60.1(4) ?
C23A C24A C25A C21A . . . . -1.3(7) ?
Fe2A C24A C25A C21A . . . . -60.1(4) ?
C23A C24A C25A Fe2A . . . . 58.8(4) ?
N3A C21A C25A C24A . . . . -178.7(5) ?
C22A C21A C25A C24A . . . . 1.1(6) ?
Fe2A C21A C25A C24A . . . . 59.3(4) ?
N3A C21A C25A Fe2A . . . . 122.0(5) ?
C22A C21A C25A Fe2A . . . . -58.3(4) ?
C30A C26A C27A C28A . . . . 0.6(7) ?
Fe2A C26A C27A C28A . . . . 60.1(4) ?
C30A C26A C27A Fe2A . . . . -59.5(4) ?
C26A C27A C28A C29A . . . . -0.1(7) ?
Fe2A C27A C28A C29A . . . . 59.7(4) ?
C26A C27A C28A Fe2A . . . . -59.8(4) ?
C27A C28A C29A C30A . . . . -0.4(7) ?
Fe2A C28A C29A C30A . . . . 58.5(4) ?
C27A C28A C29A Fe2A . . . . -58.9(4) ?
C27A C26A C30A C29A . . . . -0.8(7) ?
Fe2A C26A C30A C29A . . . . -60.0(4) ?
C27A C26A C30A Fe2A . . . . 59.2(4) ?
C28A C29A C30A C26A . . . . 0.7(7) ?
Fe2A C29A C30A C26A . . . . 59.7(4) ?
C28A C29A C30A Fe2A . . . . -59.0(4) ?
C1A N2A C31A C32A . . . . -105.5(6) ?
Al1A N2A C31A C32A . . . . 87.0(7) ?
C1A N2A C31A C36A . . . . 79.1(7) ?
Al1A N2A C31A C36A . . . . -88.4(6) ?
C36A C31A C32A C33A . . . . 0.8(8) ?
N2A C31A C32A C33A . . . . -174.5(5) ?
C36A C31A C32A C37A . . . . -176.9(5) ?
N2A C31A C32A C37A . . . . 7.8(8) ?
C31A C32A C33A C34A . . . . 0.1(9) ?
C37A C32A C33A C34A . . . . 177.9(6) ?
C32A C33A C34A C35A . . . . -0.9(10) ?
C33A C34A C35A C36A . . . . 0.8(10) ?
C34A C35A C36A C31A . . . . 0.1(9) ?
C34A C35A C36A C40A . . . . -179.9(6) ?
C32A C31A C36A C35A . . . . -0.9(8) ?
N2A C31A C36A C35A . . . . 174.4(5) ?
C32A C31A C36A C40A . . . . 179.1(5) ?
N2A C31A C36A C40A . . . . -5.6(8) ?
C31A C32A C37A C39A . . . . 95.7(7) ?
C33A C32A C37A C39A . . . . -82.0(7) ?
C31A C32A C37A C38A . . . . -137.1(6) ?
C33A C32A C37A C38A . . . . 45.2(8) ?
C35A C36A C40A C42A . . . . -58.4(7) ?
C31A C36A C40A C42A . . . . 121.6(6) ?
C35A C36A C40A C41A . . . . 65.6(7) ?
C31A C36A C40A C41A . . . . -114.4(6) ?
C3A N4A C51A C52A . . . . -104.5(6) ?
Al1A N4A C51A C52A . . . . 80.3(7) ?
C3A N4A C51A C56A . . . . 82.5(7) ?
Al1A N4A C51A C56A . . . . -92.6(6) ?
C56A C51A C52A C53A . . . . -0.5(8) ?
N4A C51A C52A C53A . . . . -173.3(5) ?
C56A C51A C52A C57A . . . . -177.1(5) ?
N4A C51A C52A C57A . . . . 10.1(7) ?
C51A C52A C53A C54A . . . . 0.1(9) ?
C57A C52A C53A C54A . . . . 176.8(6) ?
C52A C53A C54A C55A . . . . -0.5(10) ?
C53A C54A C55A C56A . . . . 1.2(10) ?
C54A C55A C56A C51A . . . . -1.5(9) ?
C54A C55A C56A C60A . . . . 178.9(6) ?
C52A C51A C56A C55A . . . . 1.2(8) ?
N4A C51A C56A C55A . . . . 173.8(5) ?
C52A C51A C56A C60A . . . . -179.3(5) ?
N4A C51A C56A C60A . . . . -6.6(8) ?
C53A C52A C57A C58A . . . . 41.1(7) ?
C51A C52A C57A C58A . . . . -142.4(5) ?
C53A C52A C57A C59A . . . . -85.5(6) ?
C51A C52A C57A C59A . . . . 91.0(6) ?
C55A C56A C60A C61A . . . . -61.1(7) ?
C51A C56A C60A C61A . . . . 119.4(6) ?
C55A C56A C60A C62A . . . . 63.9(7) ?
C51A C56A C60A C62A . . . . -115.7(6) ?
C11B N1B C1B N2B . . . . -177.0(5) ?
Al1B N1B C1B N2B . . . . -3.4(4) ?
C11B N1B C1B C2B . . . . 2.3(8) ?
Al1B N1B C1B C2B . . . . 175.9(5) ?
C11B N1B C1B Al1B . . . . -173.6(6) ?
C31B N2B C1B N1B . . . . -171.9(4) ?
Al1B N2B C1B N1B . . . . 3.5(4) ?
C31B N2B C1B C2B . . . . 8.8(8) ?
Al1B N2B C1B C2B . . . . -175.8(4) ?
C31B N2B C1B Al1B . . . . -175.4(6) ?
C51B N4B C3B N3B . . . . 173.9(5) ?
Al1B N4B C3B N3B . . . . 5.9(4) ?
C51B N4B C3B C4B . . . . -7.0(8) ?
Al1B N4B C3B C4B . . . . -175.0(5) ?
C51B N4B C3B Al1B . . . . 168.0(6) ?
C21B N3B C3B N4B . . . . -178.5(5) ?
Al1B N3B C3B N4B . . . . -5.7(4) ?
C21B N3B C3B C4B . . . . 2.4(8) ?
Al1B N3B C3B C4B . . . . 175.3(5) ?
C21B N3B C3B Al1B . . . . -172.9(6) ?
C1B N1B C11B C12B . . . . 172.0(5) ?
Al1B N1B C11B C12B . . . . 2.0(8) ?
C1B N1B C11B C15B . . . . -9.4(9) ?
Al1B N1B C11B C15B . . . . -179.4(4) ?
C1B N1B C11B Fe1B . . . . 85.4(6) ?
Al1B N1B C11B Fe1B . . . . -84.6(6) ?
N1B C11B C12B C13B . . . . 177.0(5) ?
C15B C11B C12B C13B . . . . -1.9(6) ?
Fe1B C11B C12B C13B . . . . -59.8(4) ?
N1B C11B C12B Fe1B . . . . -123.3(5) ?
C15B C11B C12B Fe1B . . . . 57.8(4) ?
C11B C12B C13B C14B . . . . 1.8(7) ?
Fe1B C12B C13B C14B . . . . -59.0(4) ?
C11B C12B C13B Fe1B . . . . 60.7(4) ?
C12B C13B C14B C15B . . . . -0.9(7) ?
Fe1B C13B C14B C15B . . . . -59.9(4) ?
C12B C13B C14B Fe1B . . . . 59.0(4) ?
C13B C14B C15B C11B . . . . -0.3(6) ?
Fe1B C14B C15B C11B . . . . -60.2(4) ?
C13B C14B C15B Fe1B . . . . 59.8(4) ?
N1B C11B C15B C14B . . . . -177.3(5) ?
C12B C11B C15B C14B . . . . 1.4(6) ?
Fe1B C11B C15B C14B . . . . 59.3(4) ?
N1B C11B C15B Fe1B . . . . 123.4(6) ?
C12B C11B C15B Fe1B . . . . -57.9(4) ?
C20B C16B C17B C18B . . . . -0.2(8) ?
Fe1B C16B C17B C18B . . . . -60.5(5) ?
C20B C16B C17B Fe1B . . . . 60.3(5) ?
C16B C17B C18B C19B . . . . 1.6(8) ?
Fe1B C17B C18B C19B . . . . -58.6(5) ?
C16B C17B C18B Fe1B . . . . 60.2(5) ?
C17B C18B C19B C20B . . . . -2.3(8) ?
Fe1B C18B C19B C20B . . . . -60.7(5) ?
C17B C18B C19B Fe1B . . . . 58.4(5) ?
C17B C16B C20B C19B . . . . -1.3(8) ?
Fe1B C16B C20B C19B . . . . 58.4(5) ?
C17B C16B C20B Fe1B . . . . -59.7(5) ?
C18B C19B C20B C16B . . . . 2.2(8) ?
Fe1B C19B C20B C16B . . . . -58.4(5) ?
C18B C19B C20B Fe1B . . . . 60.6(4) ?
C3B N3B C21B C22B . . . . -12.9(9) ?
Al1B N3B C21B C22B . . . . 178.6(4) ?
C3B N3B C21B C25B . . . . 169.1(5) ?
Al1B N3B C21B C25B . . . . 0.7(8) ?
C3B N3B C21B Fe2B . . . . 83.3(6) ?
Al1B N3B C21B Fe2B . . . . -85.2(6) ?
N3B C21B C22B C23B . . . . -177.8(5) ?
C25B C21B C22B C23B . . . . 0.4(6) ?
Fe2B C21B C22B C23B . . . . 58.6(4) ?
N3B C21B C22B Fe2B . . . . 123.7(6) ?
C25B C21B C22B Fe2B . . . . -58.2(4) ?
C21B C22B C23B C24B . . . . -0.1(7) ?
Fe2B C22B C23B C24B . . . . 59.7(4) ?
C21B C22B C23B Fe2B . . . . -59.8(4) ?
C22B C23B C24B C25B . . . . -0.2(7) ?
Fe2B C23B C24B C25B . . . . 59.9(4) ?
C22B C23B C24B Fe2B . . . . -60.0(4) ?
C23B C24B C25B C21B . . . . 0.4(7) ?
Fe2B C24B C25B C21B . . . . 59.8(4) ?
C23B C24B C25B Fe2B . . . . -59.3(4) ?
N3B C21B C25B C24B . . . . 177.9(5) ?
C22B C21B C25B C24B . . . . -0.5(6) ?
Fe2B C21B C25B C24B . . . . -58.9(4) ?
N3B C21B C25B Fe2B . . . . -123.2(5) ?
C22B C21B C25B Fe2B . . . . 58.4(4) ?
C30B C26B C27B C28B . . . . 0.4(8) ?
Fe2B C26B C27B C28B . . . . -59.8(5) ?
C30B C26B C27B Fe2B . . . . 60.2(5) ?
C26B C27B C28B C29B . . . . -0.8(8) ?
Fe2B C27B C28B C29B . . . . -60.3(5) ?
C26B C27B C28B Fe2B . . . . 59.5(5) ?
C27B C28B C29B C30B . . . . 1.0(8) ?
Fe2B C28B C29B C30B . . . . -58.4(5) ?
C27B C28B C29B Fe2B . . . . 59.3(5) ?
C27B C26B C30B C29B . . . . 0.2(8) ?
Fe2B C26B C30B C29B . . . . 59.8(5) ?
C27B C26B C30B Fe2B . . . . -59.5(5) ?
C28B C29B C30B C26B . . . . -0.8(8) ?
Fe2B C29B C30B C26B . . . . -59.2(5) ?
C28B C29B C30B Fe2B . . . . 58.5(5) ?
C1B N2B C31B C32B . . . . 101.0(6) ?
Al1B N2B C31B C32B . . . . -71.9(7) ?
C1B N2B C31B C36B . . . . -83.9(6) ?
Al1B N2B C31B C36B . . . . 103.2(6) ?
N2B C31B C32B C33B . . . . 174.4(5) ?
C36B C31B C32B C33B . . . . -0.7(8) ?
N2B C31B C32B C37B . . . . -10.7(7) ?
C36B C31B C32B C37B . . . . 174.2(5) ?
C31B C32B C33B C34B . . . . -0.6(9) ?
C37B C32B C33B C34B . . . . -175.5(5) ?
C32B C33B C34B C35B . . . . 1.1(10) ?
C33B C34B C35B C36B . . . . -0.2(10) ?
C34B C35B C36B C31B . . . . -1.0(9) ?
C34B C35B C36B C40B . . . . -179.8(6) ?
C32B C31B C36B C35B . . . . 1.5(8) ?
N2B C31B C36B C35B . . . . -173.5(5) ?
C32B C31B C36B C40B . . . . -179.8(5) ?
N2B C31B C36B C40B . . . . 5.2(8) ?
C33B C32B C37B C39B . . . . -37.1(7) ?
C31B C32B C37B C39B . . . . 148.0(5) ?
C33B C32B C37B C38B . . . . 88.4(6) ?
C31B C32B C37B C38B . . . . -86.5(6) ?
C35B C36B C40B C42B . . . . 79.7(7) ?
C31B C36B C40B C42B . . . . -99.1(7) ?
C35B C36B C40B C41B . . . . -43.5(8) ?
C31B C36B C40B C41B . . . . 137.8(6) ?
C3B N4B C51B C56B . . . . -76.5(7) ?
Al1B N4B C51B C56B . . . . 85.3(6) ?
C3B N4B C51B C52B . . . . 108.7(6) ?
Al1B N4B C51B C52B . . . . -89.6(6) ?
C56B C51B C52B C53B . . . . -1.5(7) ?
N4B C51B C52B C53B . . . . 173.3(5) ?
C56B C51B C52B C57B . . . . 176.0(5) ?
N4B C51B C52B C57B . . . . -9.2(7) ?
C51B C52B C53B C54B . . . . 0.7(8) ?
C57B C52B C53B C54B . . . . -176.7(5) ?
C52B C53B C54B C55B . . . . -0.2(10) ?
C53B C54B C55B C56B . . . . 0.3(9) ?
C52B C51B C56B C55B . . . . 1.6(8) ?
N4B C51B C56B C55B . . . . -173.2(5) ?
C52B C51B C56B C60B . . . . -178.3(5) ?
N4B C51B C56B C60B . . . . 6.9(7) ?
C54B C55B C56B C51B . . . . -1.0(8) ?
C54B C55B C56B C60B . . . . 178.9(5) ?
C53B C52B C57B C59B . . . . 84.8(6) ?
C51B C52B C57B C59B . . . . -92.6(6) ?
C53B C52B C57B C58B . . . . -39.5(7) ?
C51B C52B C57B C58B . . . . 143.1(5) ?
C51B C56B C60B C61B . . . . 114.7(6) ?
C55B C56B C60B C61B . . . . -65.2(7) ?
C51B C56B C60B C62B . . . . -122.3(6) ?
C55B C56B C60B C62B . . . . 57.8(7) ?

####################################################################### 
# 
# 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_dan9448
_database_code_depnum_ccdc_archive 'CCDC 1923171'
loop_
_audit_author_name
_audit_author_address
'Constantin G. Daniliuc'
;Organisch Chemisches Institut WWU University of Muenster
Germany
;
_audit_update_record             
;
2019-06-15 deposited with the CCDC.	2019-12-17 downloaded from the CCDC.
;

_audit_creation_method           'APEX3 v2016.1-0'
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H45 Al Fe2 N4'
_chemical_formula_iupac          ?
_chemical_formula_weight         732.49

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   20.6079(19)
_cell_length_b                   8.0992(7)
_cell_length_c                   43.270(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.284(4)
_cell_angle_gamma                90
_cell_volume                     7082.5(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8476
_cell_measurement_theta_min      4.1674
_cell_measurement_theta_max      66.6562
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3072

_exptl_absorpt_coefficient_mu    7.074
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Bruker AXS (2014). SADABS, Version 2014/5, Bruker AXS Inc., Madison, Wisconsin,
USA.
;
_exptl_absorpt_correction_T_min  0.42
_exptl_absorpt_correction_T_max  0.54

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'fine-focus sealed tube'

_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Kappa CCD APEXII'
_diffrn_measurement_method       'phi / omega scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            39924
_diffrn_reflns_av_R_equivalents  0.0793
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_theta_min         4.17
_diffrn_reflns_theta_max         66.83
_diffrn_reflns_theta_full        66.83
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_limit_l_max       51

_refine_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.
;

_reflns_number_total             6238
_reflns_number_gt                5041
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0430
_refine_ls_wR_factor_gt          0.1067
_refine_ls_wR_factor_ref         0.1104
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_restrained_S_all      1.113
_refine_ls_number_reflns         6238
_refine_ls_number_parameters     440
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0574P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.446
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
N N 0.0311 0.0180 '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'

_computing_data_collection       'APEX3 v2016.1-0 (Bruker AXS Inc., 2016)'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'APEX3 v2016.1-0 (Bruker AXS Inc., 2016)'
_computing_publication_material  'APEX3 v2016.1-0 (Bruker AXS Inc., 2016)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al Al1 0.31996(4) 0.32331(10) 0.36775(2) 0.0157(2) Uani d . . . 1 . .
Fe Fe1 0.49215(2) 0.35867(6) 0.31356(2) 0.01697(13) Uani d . . . 1 . .
Fe Fe2 0.15232(2) 0.30841(6) 0.43967(2) 0.01770(13) Uani d . . . 1 . .
N N1 0.38738(11) 0.4693(3) 0.35256(5) 0.0155(5) Uani d . . . 1 . .
N N2 0.36581(12) 0.4714(3) 0.39978(5) 0.0169(5) Uani d . . . 1 . .
N N3 0.23538(12) 0.2912(3) 0.38437(5) 0.0159(5) Uani d . . . 1 . .
N N4 0.24098(11) 0.3861(3) 0.33760(5) 0.0165(5) Uani d . . . 1 . .
C C1 0.40287(14) 0.5392(4) 0.38090(6) 0.0170(6) Uani d . . . 1 . .
C C2 0.45238(17) 0.6727(4) 0.39089(7) 0.0270(8) Uani d . . . 1 . .
H H2A 0.497 0.6295 0.3914 0.041 Uiso calc U . R 1 . .
H H2B 0.4489 0.7118 0.4119 0.041 Uiso calc U . R 1 . .
H H2C 0.4438 0.7645 0.3759 0.041 Uiso calc U . R 1 . .
C C3 0.20042(15) 0.3386(3) 0.35674(6) 0.0158(6) Uani d . . . 1 . .
C C4 0.12643(14) 0.3451(4) 0.34770(7) 0.0205(7) Uani d . . . 1 . .
H H4A 0.1095 0.2363 0.3401 0.031 Uiso calc U . R 1 . .
H H4B 0.1134 0.427 0.331 0.031 Uiso calc U . R 1 . .
H H4C 0.108 0.3762 0.3661 0.031 Uiso calc U . R 1 . .
C C5 0.35306(16) 0.0976(4) 0.36485(8) 0.0288(8) Uani d . . . 1 . .
H H5A 0.3776 0.0914 0.3476 0.043 Uiso calc U . R 1 . .
H H5B 0.3157 0.0206 0.3607 0.043 Uiso calc U . R 1 . .
H H5C 0.3825 0.0681 0.3847 0.043 Uiso calc U . R 1 . .
C C11 0.41711(14) 0.4974(3) 0.32678(6) 0.0159(6) Uani d . . . 1 . .
C C12 0.39430(15) 0.4130(4) 0.29745(6) 0.0186(6) Uani d . . . 1 . .
H H12 0.3592 0.3351 0.2933 0.022 Uiso calc U . R 1 . .
C C13 0.43343(15) 0.4663(4) 0.27556(7) 0.0215(7) Uani d . . . 1 . .
H H13 0.4286 0.4305 0.2543 0.026 Uiso calc U . R 1 . .
C C14 0.48044(16) 0.5812(4) 0.29076(7) 0.0224(7) Uani d . . . 1 . .
H H14 0.5127 0.6361 0.2815 0.027 Uiso calc U . R 1 . .
C C15 0.47127(15) 0.6008(4) 0.32252(7) 0.0192(6) Uani d . . . 1 . .
H H15 0.4966 0.6702 0.3381 0.023 Uiso calc U . R 1 . .
C C16 0.49581(17) 0.1095(4) 0.32125(9) 0.0355(9) Uani d . . . 1 . .
H H16 0.4589 0.0369 0.3183 0.043 Uiso calc U . R 1 . .
C C17 0.53338(19) 0.1516(4) 0.29853(8) 0.0343(9) Uani d . . . 1 . .
H H17 0.5259 0.1124 0.2774 0.041 Uiso calc U . R 1 . .
C C18 0.58349(17) 0.2606(4) 0.31215(8) 0.0338(9) Uani d . . . 1 . .
H H18 0.616 0.3077 0.302 0.041 Uiso calc U . R 1 . .
C C19 0.57712(18) 0.2884(4) 0.34365(8) 0.0360(9) Uani d . . . 1 . .
H H19 0.6044 0.3577 0.3585 0.043 Uiso calc U . R 1 . .
C C20 0.52285(19) 0.1944(5) 0.34906(8) 0.0363(9) Uani d . . . 1 . .
H H20 0.5072 0.1894 0.3683 0.044 Uiso calc U . R 1 . .
C C21 0.21026(15) 0.2173(4) 0.40867(6) 0.0171(6) Uani d . . . 1 . .
C C22 0.15075(15) 0.1215(4) 0.40708(7) 0.0204(7) Uani d . . . 1 . .
H H22 0.1174 0.1046 0.3888 0.025 Uiso calc U . R 1 . .
C C23 0.15056(15) 0.0562(4) 0.43779(7) 0.0227(7) Uani d . . . 1 . .
H H23 0.1174 -0.0126 0.4435 0.027 Uiso calc U . R 1 . .
C C24 0.20872(16) 0.1127(4) 0.45824(7) 0.0234(7) Uani d . . . 1 . .
H H24 0.2214 0.0875 0.48 0.028 Uiso calc U . R 1 . .
C C25 0.24487(15) 0.2135(4) 0.44060(7) 0.0199(7) Uani d . . . 1 . .
H H25 0.2852 0.2689 0.4487 0.024 Uiso calc U . R 1 . .
C C26 0.13104(16) 0.5530(4) 0.42955(7) 0.0260(7) Uani d . . . 1 . .
H H26 0.1444 0.6159 0.4133 0.031 Uiso calc U . R 1 . .
C C27 0.07180(16) 0.4619(4) 0.42688(7) 0.0234(7) Uani d . . . 1 . .
H H27 0.0384 0.4525 0.4084 0.028 Uiso calc U . R 1 . .
C C28 0.07047(16) 0.3866(4) 0.45649(7) 0.0249(7) Uani d . . . 1 . .
H H28 0.0361 0.3186 0.4612 0.03 Uiso calc U . R 1 . .
C C29 0.12939(16) 0.4311(4) 0.47758(7) 0.0266(7) Uani d . . . 1 . .
H H29 0.1415 0.3985 0.499 0.032 Uiso calc U . R 1 . .
C C30 0.16731(17) 0.5333(4) 0.46098(7) 0.0269(7) Uani d . . . 1 . .
H H30 0.2093 0.5802 0.4694 0.032 Uiso calc U . R 1 . .
C C31 0.36815(15) 0.5288(4) 0.43115(6) 0.0193(7) Uani d . . . 1 . .
C C32 0.40870(16) 0.4473(4) 0.45633(7) 0.0239(7) Uani d . . . 1 . .
C C33 0.41103(16) 0.5078(4) 0.48665(7) 0.0262(7) Uani d . . . 1 . .
H H33 0.438 0.4539 0.5041 0.031 Uiso calc U . R 1 . .
C C34 0.37448(17) 0.6458(4) 0.49179(7) 0.0251(7) Uani d . . . 1 . .
H H34 0.3778 0.6878 0.5125 0.03 Uiso calc U . R 1 . .
C C35 0.33331(16) 0.7221(4) 0.46679(7) 0.0243(7) Uani d . . . 1 . .
H H35 0.3079 0.8154 0.4705 0.029 Uiso calc U . R 1 . .
C C36 0.32878(16) 0.6629(4) 0.43611(7) 0.0203(7) Uani d . . . 1 . .
C C37 0.44952(17) 0.3003(4) 0.45059(7) 0.0310(8) Uani d . . . 1 . .
H H37A 0.4731 0.2566 0.4708 0.046 Uiso calc U . R 1 . .
H H37B 0.4816 0.334 0.4378 0.046 Uiso calc U . R 1 . .
H H37C 0.4205 0.2147 0.4394 0.046 Uiso calc U . R 1 . .
C C38 0.28289(17) 0.7433(4) 0.40889(7) 0.0272(7) Uani d . . . 1 . .
H H38A 0.2567 0.8286 0.4169 0.041 Uiso calc U . R 1 . .
H H38B 0.2532 0.6599 0.3974 0.041 Uiso calc U . R 1 . .
H H38C 0.3089 0.7938 0.3947 0.041 Uiso calc U . R 1 . .
C C41 0.21743(14) 0.4291(4) 0.30541(6) 0.0158(6) Uani d . . . 1 . .
C C42 0.22620(15) 0.5919(4) 0.29556(6) 0.0175(6) Uani d . . . 1 . .
C C43 0.20194(15) 0.6333(4) 0.26443(7) 0.0200(7) Uani d . . . 1 . .
H H43 0.2071 0.7431 0.2576 0.024 Uiso calc U . R 1 . .
C C44 0.17021(15) 0.5180(4) 0.24299(7) 0.0214(7) Uani d . . . 1 . .
H H44 0.1529 0.5495 0.2218 0.026 Uiso calc U . R 1 . .
C C45 0.16386(16) 0.3571(4) 0.25253(7) 0.0218(7) Uani d . . . 1 . .
H H45 0.1426 0.2781 0.2377 0.026 Uiso calc U . R 1 . .
C C46 0.18815(15) 0.3089(4) 0.28364(7) 0.0176(6) Uani d . . . 1 . .
C C47 0.25878(16) 0.7197(4) 0.31870(7) 0.0212(7) Uani d . . . 1 . .
H H47A 0.264 0.8225 0.3075 0.032 Uiso calc U . R 1 . .
H H47B 0.3023 0.6797 0.3293 0.032 Uiso calc U . R 1 . .
H H47C 0.2312 0.7403 0.3344 0.032 Uiso calc U . R 1 . .
C C48 0.18359(16) 0.1303(4) 0.29286(7) 0.0242(7) Uani d . . . 1 . .
H H48A 0.2172 0.1071 0.3117 0.036 Uiso calc U . R 1 . .
H H48B 0.1911 0.0593 0.2755 0.036 Uiso calc U . R 1 . .
H H48C 0.1395 0.1083 0.2973 0.036 Uiso calc U . R 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Al1 N2 . 1.934(2) ?
Al1 N4 . 1.944(2) ?
Al1 C5 . 1.964(3) ?
Al1 N3 . 2.028(2) ?
Al1 N1 . 2.029(2) ?
Al1 C3 . 2.419(3) ?
Al1 C1 . 2.433(3) ?
Fe1 C13 . 2.037(3) ?
Fe1 C20 . 2.037(3) ?
Fe1 C17 . 2.043(3) ?
Fe1 C16 . 2.044(3) ?
Fe1 C14 . 2.046(3) ?
Fe1 C19 . 2.048(3) ?
Fe1 C12 . 2.048(3) ?
Fe1 C18 . 2.055(3) ?
Fe1 C15 . 2.061(3) ?
Fe1 C11 . 2.080(3) ?
Fe2 C24 . 2.036(3) ?
Fe2 C30 . 2.038(3) ?
Fe2 C23 . 2.044(3) ?
Fe2 C25 . 2.049(3) ?
Fe2 C29 . 2.050(3) ?
Fe2 C26 . 2.057(3) ?
Fe2 C27 . 2.061(3) ?
Fe2 C28 . 2.063(3) ?
Fe2 C22 . 2.065(3) ?
Fe2 C21 . 2.097(3) ?
N1 C1 . 1.331(3) ?
N1 C11 . 1.392(3) ?
N2 C1 . 1.340(3) ?
N2 C31 . 1.427(3) ?
N3 C3 . 1.326(4) ?
N3 C21 . 1.395(3) ?
N4 C3 . 1.343(4) ?
N4 C41 . 1.426(3) ?
C1 C2 . 1.492(4) ?
C2 H2A . 0.98 ?
C2 H2B . 0.98 ?
C2 H2C . 0.98 ?
C3 C4 . 1.499(4) ?
C4 H4A . 0.98 ?
C4 H4B . 0.98 ?
C4 H4C . 0.98 ?
C5 H5A . 0.98 ?
C5 H5B . 0.98 ?
C5 H5C . 0.98 ?
C11 C15 . 1.436(4) ?
C11 C12 . 1.437(4) ?
C12 C13 . 1.426(4) ?
C12 H12 . 0.95 ?
C13 C14 . 1.410(4) ?
C13 H13 . 0.95 ?
C14 C15 . 1.432(4) ?
C14 H14 . 0.95 ?
C15 H15 . 0.95 ?
C16 C20 . 1.403(5) ?
C16 C17 . 1.407(5) ?
C16 H16 . 0.95 ?
C17 C18 . 1.398(5) ?
C17 H17 . 0.95 ?
C18 C19 . 1.413(5) ?
C18 H18 . 0.95 ?
C19 C20 . 1.410(5) ?
C19 H19 . 0.95 ?
C20 H20 . 0.95 ?
C21 C25 . 1.426(4) ?
C21 C22 . 1.441(4) ?
C22 C23 . 1.431(4) ?
C22 H22 . 0.95 ?
C23 C24 . 1.419(4) ?
C23 H23 . 0.95 ?
C24 C25 . 1.424(4) ?
C24 H24 . 0.95 ?
C25 H25 . 0.95 ?
C26 C27 . 1.411(4) ?
C26 C30 . 1.427(4) ?
C26 H26 . 0.95 ?
C27 C28 . 1.424(4) ?
C27 H27 . 0.95 ?
C28 C29 . 1.415(4) ?
C28 H28 . 0.95 ?
C29 C30 . 1.425(4) ?
C29 H29 . 0.95 ?
C30 H30 . 0.95 ?
C31 C36 . 1.397(4) ?
C31 C32 . 1.402(4) ?
C32 C33 . 1.392(4) ?
C32 C37 . 1.506(4) ?
C33 C34 . 1.390(4) ?
C33 H33 . 0.95 ?
C34 C35 . 1.383(4) ?
C34 H34 . 0.95 ?
C35 C36 . 1.397(4) ?
C35 H35 . 0.95 ?
C36 C38 . 1.506(4) ?
C37 H37A . 0.98 ?
C37 H37B . 0.98 ?
C37 H37C . 0.98 ?
C38 H38A . 0.98 ?
C38 H38B . 0.98 ?
C38 H38C . 0.98 ?
C41 C46 . 1.406(4) ?
C41 C42 . 1.408(4) ?
C42 C43 . 1.383(4) ?
C42 C47 . 1.504(4) ?
C43 C44 . 1.387(4) ?
C43 H43 . 0.95 ?
C44 C45 . 1.380(4) ?
C44 H44 . 0.95 ?
C45 C46 . 1.397(4) ?
C45 H45 . 0.95 ?
C46 C48 . 1.509(4) ?
C47 H47A . 0.98 ?
C47 H47B . 0.98 ?
C47 H47C . 0.98 ?
C48 H48A . 0.98 ?
C48 H48B . 0.98 ?
C48 H48C . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 Al1 N4 . . 123.09(11) ?
N2 Al1 C5 . . 119.75(13) ?
N4 Al1 C5 . . 117.16(13) ?
N2 Al1 N3 . . 99.12(10) ?
N4 Al1 N3 . . 66.84(10) ?
C5 Al1 N3 . . 103.70(12) ?
N2 Al1 N1 . . 66.50(9) ?
N4 Al1 N1 . . 99.59(10) ?
C5 Al1 N1 . . 104.68(12) ?
N3 Al1 N1 . . 151.63(11) ?
N2 Al1 C3 . . 116.43(10) ?
N4 Al1 C3 . . 33.67(9) ?
C5 Al1 C3 . . 112.85(12) ?
N3 Al1 C3 . . 33.24(9) ?
N1 Al1 C3 . . 129.92(10) ?
N2 Al1 C1 . . 33.32(9) ?
N4 Al1 C1 . . 115.23(10) ?
C5 Al1 C1 . . 116.55(12) ?
N3 Al1 C1 . . 128.47(10) ?
N1 Al1 C1 . . 33.17(9) ?
C3 Al1 C1 . . 130.60(10) ?
C13 Fe1 C20 . . 159.39(15) ?
C13 Fe1 C17 . . 108.23(13) ?
C20 Fe1 C17 . . 67.47(13) ?
C13 Fe1 C16 . . 123.44(14) ?
C20 Fe1 C16 . . 40.22(15) ?
C17 Fe1 C16 . . 40.28(14) ?
C13 Fe1 C14 . . 40.40(12) ?
C20 Fe1 C14 . . 158.24(15) ?
C17 Fe1 C14 . . 125.94(13) ?
C16 Fe1 C14 . . 160.94(14) ?
C13 Fe1 C19 . . 158.63(15) ?
C20 Fe1 C19 . . 40.38(15) ?
C17 Fe1 C19 . . 67.49(13) ?
C16 Fe1 C19 . . 67.81(14) ?
C14 Fe1 C19 . . 123.85(14) ?
C13 Fe1 C12 . . 40.85(11) ?
C20 Fe1 C12 . . 122.46(14) ?
C17 Fe1 C12 . . 120.73(14) ?
C16 Fe1 C12 . . 105.65(13) ?
C14 Fe1 C12 . . 68.37(12) ?
C19 Fe1 C12 . . 159.80(14) ?
C13 Fe1 C18 . . 122.99(13) ?
C20 Fe1 C18 . . 67.60(14) ?
C17 Fe1 C18 . . 39.90(14) ?
C16 Fe1 C18 . . 67.58(14) ?
C14 Fe1 C18 . . 110.40(13) ?
C19 Fe1 C18 . . 40.28(14) ?
C12 Fe1 C18 . . 156.84(13) ?
C13 Fe1 C15 . . 68.38(12) ?
C20 Fe1 C15 . . 121.67(13) ?
C17 Fe1 C15 . . 163.00(14) ?
C16 Fe1 C15 . . 155.66(14) ?
C14 Fe1 C15 . . 40.82(11) ?
C19 Fe1 C15 . . 109.20(13) ?
C12 Fe1 C15 . . 68.40(12) ?
C18 Fe1 C15 . . 126.84(14) ?
C13 Fe1 C11 . . 68.57(11) ?
C20 Fe1 C11 . . 106.45(12) ?
C17 Fe1 C11 . . 155.33(14) ?
C16 Fe1 C11 . . 119.60(13) ?
C14 Fe1 C11 . . 68.47(11) ?
C19 Fe1 C11 . . 124.36(13) ?
C12 Fe1 C11 . . 40.74(11) ?
C18 Fe1 C11 . . 162.08(14) ?
C15 Fe1 C11 . . 40.57(11) ?
C24 Fe2 C30 . . 119.56(13) ?
C24 Fe2 C23 . . 40.71(12) ?
C30 Fe2 C23 . . 155.68(12) ?
C24 Fe2 C25 . . 40.80(11) ?
C30 Fe2 C25 . . 105.57(13) ?
C23 Fe2 C25 . . 68.61(12) ?
C24 Fe2 C29 . . 105.35(13) ?
C30 Fe2 C29 . . 40.81(12) ?
C23 Fe2 C29 . . 120.73(13) ?
C25 Fe2 C29 . . 121.69(12) ?
C24 Fe2 C26 . . 156.24(14) ?
C30 Fe2 C26 . . 40.78(12) ?
C23 Fe2 C26 . . 162.20(13) ?
C25 Fe2 C26 . . 121.60(12) ?
C29 Fe2 C26 . . 68.35(13) ?
C24 Fe2 C27 . . 160.64(13) ?
C30 Fe2 C27 . . 67.97(13) ?
C23 Fe2 C27 . . 125.81(13) ?
C25 Fe2 C27 . . 158.26(12) ?
C29 Fe2 C27 . . 67.86(12) ?
C26 Fe2 C27 . . 40.09(12) ?
C24 Fe2 C28 . . 122.88(13) ?
C30 Fe2 C28 . . 68.16(13) ?
C23 Fe2 C28 . . 108.14(13) ?
C25 Fe2 C28 . . 158.48(12) ?
C29 Fe2 C28 . . 40.26(12) ?
C26 Fe2 C28 . . 67.96(13) ?
C27 Fe2 C28 . . 40.41(12) ?
C24 Fe2 C22 . . 68.29(12) ?
C30 Fe2 C22 . . 160.93(12) ?
C23 Fe2 C22 . . 40.75(11) ?
C25 Fe2 C22 . . 68.19(12) ?
C29 Fe2 C22 . . 157.87(13) ?
C26 Fe2 C22 . . 125.89(12) ?
C27 Fe2 C22 . . 110.77(12) ?
C28 Fe2 C22 . . 124.14(13) ?
C24 Fe2 C21 . . 68.03(11) ?
C30 Fe2 C21 . . 123.32(12) ?
C23 Fe2 C21 . . 68.33(11) ?
C25 Fe2 C21 . . 40.20(11) ?
C29 Fe2 C21 . . 158.68(13) ?
C26 Fe2 C21 . . 109.08(12) ?
C27 Fe2 C21 . . 124.73(11) ?
C28 Fe2 C21 . . 160.20(12) ?
C22 Fe2 C21 . . 40.51(11) ?
C1 N1 C11 . . 127.2(3) ?
C1 N1 Al1 . . 90.30(17) ?
C11 N1 Al1 . . 142.29(19) ?
C1 N2 C31 . . 122.0(2) ?
C1 N2 Al1 . . 94.24(17) ?
C31 N2 Al1 . . 143.6(2) ?
C3 N3 C21 . . 126.0(3) ?
C3 N3 Al1 . . 89.78(17) ?
C21 N3 Al1 . . 142.6(2) ?
C3 N4 C41 . . 122.6(2) ?
C3 N4 Al1 . . 92.95(17) ?
C41 N4 Al1 . . 143.11(19) ?
N1 C1 N2 . . 109.0(2) ?
N1 C1 C2 . . 127.0(3) ?
N2 C1 C2 . . 124.0(3) ?
N1 C1 Al1 . . 56.52(15) ?
N2 C1 Al1 . . 52.44(14) ?
C2 C1 Al1 . . 176.4(2) ?
C1 C2 H2A . . 109.5 ?
C1 C2 H2B . . 109.5 ?
H2A C2 H2B . . 109.5 ?
C1 C2 H2C . . 109.5 ?
H2A C2 H2C . . 109.5 ?
H2B C2 H2C . . 109.5 ?
N3 C3 N4 . . 110.2(3) ?
N3 C3 C4 . . 126.2(3) ?
N4 C3 C4 . . 123.6(2) ?
N3 C3 Al1 . . 56.98(15) ?
N4 C3 Al1 . . 53.37(14) ?
C4 C3 Al1 . . 176.2(2) ?
C3 C4 H4A . . 109.5 ?
C3 C4 H4B . . 109.5 ?
H4A C4 H4B . . 109.5 ?
C3 C4 H4C . . 109.5 ?
H4A C4 H4C . . 109.5 ?
H4B C4 H4C . . 109.5 ?
Al1 C5 H5A . . 109.5 ?
Al1 C5 H5B . . 109.5 ?
H5A C5 H5B . . 109.5 ?
Al1 C5 H5C . . 109.5 ?
H5A C5 H5C . . 109.5 ?
H5B C5 H5C . . 109.5 ?
N1 C11 C15 . . 132.3(3) ?
N1 C11 C12 . . 120.7(3) ?
C15 C11 C12 . . 107.0(2) ?
N1 C11 Fe1 . . 126.84(19) ?
C15 C11 Fe1 . . 68.99(16) ?
C12 C11 Fe1 . . 68.44(16) ?
C13 C12 C11 . . 108.2(3) ?
C13 C12 Fe1 . . 69.15(17) ?
C11 C12 Fe1 . . 70.82(16) ?
C13 C12 H12 . . 125.9 ?
C11 C12 H12 . . 125.9 ?
Fe1 C12 H12 . . 125.7 ?
C14 C13 C12 . . 108.4(3) ?
C14 C13 Fe1 . . 70.14(17) ?
C12 C13 Fe1 . . 70.01(16) ?
C14 C13 H13 . . 125.8 ?
C12 C13 H13 . . 125.8 ?
Fe1 C13 H13 . . 125.7 ?
C13 C14 C15 . . 108.3(3) ?
C13 C14 Fe1 . . 69.47(17) ?
C15 C14 Fe1 . . 70.16(17) ?
C13 C14 H14 . . 125.9 ?
C15 C14 H14 . . 125.9 ?
Fe1 C14 H14 . . 126.1 ?
C14 C15 C11 . . 108.1(3) ?
C14 C15 Fe1 . . 69.02(17) ?
C11 C15 Fe1 . . 70.43(16) ?
C14 C15 H15 . . 126.0 ?
C11 C15 H15 . . 126.0 ?
Fe1 C15 H15 . . 126.1 ?
C20 C16 C17 . . 107.5(3) ?
C20 C16 Fe1 . . 69.6(2) ?
C17 C16 Fe1 . . 69.81(19) ?
C20 C16 H16 . . 126.3 ?
C17 C16 H16 . . 126.3 ?
Fe1 C16 H16 . . 125.9 ?
C18 C17 C16 . . 108.7(3) ?
C18 C17 Fe1 . . 70.5(2) ?
C16 C17 Fe1 . . 69.9(2) ?
C18 C17 H17 . . 125.7 ?
C16 C17 H17 . . 125.7 ?
Fe1 C17 H17 . . 125.5 ?
C17 C18 C19 . . 107.9(3) ?
C17 C18 Fe1 . . 69.6(2) ?
C19 C18 Fe1 . . 69.59(19) ?
C17 C18 H18 . . 126.1 ?
C19 C18 H18 . . 126.1 ?
Fe1 C18 H18 . . 126.3 ?
C20 C19 C18 . . 107.5(3) ?
C20 C19 Fe1 . . 69.42(19) ?
C18 C19 Fe1 . . 70.13(19) ?
C20 C19 H19 . . 126.2 ?
C18 C19 H19 . . 126.2 ?
Fe1 C19 H19 . . 125.8 ?
C16 C20 C19 . . 108.5(3) ?
C16 C20 Fe1 . . 70.16(19) ?
C19 C20 Fe1 . . 70.20(19) ?
C16 C20 H20 . . 125.8 ?
C19 C20 H20 . . 125.8 ?
Fe1 C20 H20 . . 125.5 ?
N3 C21 C25 . . 123.4(3) ?
N3 C21 C22 . . 129.3(3) ?
C25 C21 C22 . . 107.1(2) ?
N3 C21 Fe2 . . 132.3(2) ?
C25 C21 Fe2 . . 68.11(16) ?
C22 C21 Fe2 . . 68.56(16) ?
C23 C22 C21 . . 108.1(3) ?
C23 C22 Fe2 . . 68.85(17) ?
C21 C22 Fe2 . . 70.92(17) ?
C23 C22 H22 . . 125.9 ?
C21 C22 H22 . . 125.9 ?
Fe2 C22 H22 . . 125.9 ?
C24 C23 C22 . . 107.7(3) ?
C24 C23 Fe2 . . 69.31(18) ?
C22 C23 Fe2 . . 70.40(17) ?
C24 C23 H23 . . 126.1 ?
C22 C23 H23 . . 126.1 ?
Fe2 C23 H23 . . 125.7 ?
C23 C24 C25 . . 108.5(3) ?
C23 C24 Fe2 . . 69.98(18) ?
C25 C24 Fe2 . . 70.12(17) ?
C23 C24 H24 . . 125.8 ?
C25 C24 H24 . . 125.8 ?
Fe2 C24 H24 . . 125.7 ?
C24 C25 C21 . . 108.5(3) ?
C24 C25 Fe2 . . 69.08(17) ?
C21 C25 Fe2 . . 71.69(17) ?
C24 C25 H25 . . 125.8 ?
C21 C25 H25 . . 125.8 ?
Fe2 C25 H25 . . 125.0 ?
C27 C26 C30 . . 107.6(3) ?
C27 C26 Fe2 . . 70.09(18) ?
C30 C26 Fe2 . . 68.87(18) ?
C27 C26 H26 . . 126.2 ?
C30 C26 H26 . . 126.2 ?
Fe2 C26 H26 . . 126.4 ?
C26 C27 C28 . . 108.6(3) ?
C26 C27 Fe2 . . 69.82(18) ?
C28 C27 Fe2 . . 69.88(18) ?
C26 C27 H27 . . 125.7 ?
C28 C27 H27 . . 125.7 ?
Fe2 C27 H27 . . 126.2 ?
C29 C28 C27 . . 107.8(3) ?
C29 C28 Fe2 . . 69.38(18) ?
C27 C28 Fe2 . . 69.71(18) ?
C29 C28 H28 . . 126.1 ?
C27 C28 H28 . . 126.1 ?
Fe2 C28 H28 . . 126.4 ?
C28 C29 C30 . . 108.0(3) ?
C28 C29 Fe2 . . 70.36(17) ?
C30 C29 Fe2 . . 69.12(17) ?
C28 C29 H29 . . 126.0 ?
C30 C29 H29 . . 126.0 ?
Fe2 C29 H29 . . 126.1 ?
C29 C30 C26 . . 108.0(3) ?
C29 C30 Fe2 . . 70.06(18) ?
C26 C30 Fe2 . . 70.35(18) ?
C29 C30 H30 . . 126.0 ?
C26 C30 H30 . . 126.0 ?
Fe2 C30 H30 . . 125.2 ?
C36 C31 C32 . . 121.5(3) ?
C36 C31 N2 . . 119.1(3) ?
C32 C31 N2 . . 119.4(3) ?
C33 C32 C31 . . 118.2(3) ?
C33 C32 C37 . . 121.1(3) ?
C31 C32 C37 . . 120.8(3) ?
C34 C33 C32 . . 120.9(3) ?
C34 C33 H33 . . 119.5 ?
C32 C33 H33 . . 119.5 ?
C35 C34 C33 . . 120.2(3) ?
C35 C34 H34 . . 119.9 ?
C33 C34 H34 . . 119.9 ?
C34 C35 C36 . . 120.4(3) ?
C34 C35 H35 . . 119.8 ?
C36 C35 H35 . . 119.8 ?
C35 C36 C31 . . 118.7(3) ?
C35 C36 C38 . . 120.6(3) ?
C31 C36 C38 . . 120.7(3) ?
C32 C37 H37A . . 109.5 ?
C32 C37 H37B . . 109.5 ?
H37A C37 H37B . . 109.5 ?
C32 C37 H37C . . 109.5 ?
H37A C37 H37C . . 109.5 ?
H37B C37 H37C . . 109.5 ?
C36 C38 H38A . . 109.5 ?
C36 C38 H38B . . 109.5 ?
H38A C38 H38B . . 109.5 ?
C36 C38 H38C . . 109.5 ?
H38A C38 H38C . . 109.5 ?
H38B C38 H38C . . 109.5 ?
C46 C41 C42 . . 120.6(3) ?
C46 C41 N4 . . 120.3(3) ?
C42 C41 N4 . . 119.0(2) ?
C43 C42 C41 . . 118.6(3) ?
C43 C42 C47 . . 120.7(3) ?
C41 C42 C47 . . 120.7(3) ?
C42 C43 C44 . . 121.4(3) ?
C42 C43 H43 . . 119.3 ?
C44 C43 H43 . . 119.3 ?
C45 C44 C43 . . 119.7(3) ?
C45 C44 H44 . . 120.2 ?
C43 C44 H44 . . 120.2 ?
C44 C45 C46 . . 121.0(3) ?
C44 C45 H45 . . 119.5 ?
C46 C45 H45 . . 119.5 ?
C45 C46 C41 . . 118.5(3) ?
C45 C46 C48 . . 119.6(3) ?
C41 C46 C48 . . 121.9(3) ?
C42 C47 H47A . . 109.5 ?
C42 C47 H47B . . 109.5 ?
H47A C47 H47B . . 109.5 ?
C42 C47 H47C . . 109.5 ?
H47A C47 H47C . . 109.5 ?
H47B C47 H47C . . 109.5 ?
C46 C48 H48A . . 109.5 ?
C46 C48 H48B . . 109.5 ?
H48A C48 H48B . . 109.5 ?
C46 C48 H48C . . 109.5 ?
H48A C48 H48C . . 109.5 ?
H48B C48 H48C . . 109.5 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C11 N1 C1 N2 . . . . -175.9(3) ?
Al1 N1 C1 N2 . . . . -0.1(2) ?
C11 N1 C1 C2 . . . . 4.8(5) ?
Al1 N1 C1 C2 . . . . -179.4(3) ?
C11 N1 C1 Al1 . . . . -175.8(3) ?
C31 N2 C1 N1 . . . . -175.8(3) ?
Al1 N2 C1 N1 . . . . 0.1(2) ?
C31 N2 C1 C2 . . . . 3.5(4) ?
Al1 N2 C1 C2 . . . . 179.4(3) ?
C31 N2 C1 Al1 . . . . -175.9(3) ?
C21 N3 C3 N4 . . . . -172.4(2) ?
Al1 N3 C3 N4 . . . . -4.4(2) ?
C21 N3 C3 C4 . . . . 9.4(5) ?
Al1 N3 C3 C4 . . . . 177.5(3) ?
C21 N3 C3 Al1 . . . . -168.1(3) ?
C41 N4 C3 N3 . . . . 174.2(2) ?
Al1 N4 C3 N3 . . . . 4.6(2) ?
C41 N4 C3 C4 . . . . -7.6(4) ?
Al1 N4 C3 C4 . . . . -177.2(2) ?
C41 N4 C3 Al1 . . . . 169.6(3) ?
C1 N1 C11 C15 . . . . 1.3(5) ?
Al1 N1 C11 C15 . . . . -171.7(2) ?
C1 N1 C11 C12 . . . . -179.4(3) ?
Al1 N1 C11 C12 . . . . 7.5(5) ?
C1 N1 C11 Fe1 . . . . 95.7(3) ?
Al1 N1 C11 Fe1 . . . . -77.4(4) ?
N1 C11 C12 C13 . . . . 179.7(2) ?
C15 C11 C12 C13 . . . . -0.8(3) ?
Fe1 C11 C12 C13 . . . . -59.2(2) ?
N1 C11 C12 Fe1 . . . . -121.0(3) ?
C15 C11 C12 Fe1 . . . . 58.41(19) ?
C11 C12 C13 C14 . . . . 0.5(3) ?
Fe1 C12 C13 C14 . . . . -59.8(2) ?
C11 C12 C13 Fe1 . . . . 60.3(2) ?
C12 C13 C14 C15 . . . . 0.1(3) ?
Fe1 C13 C14 C15 . . . . -59.6(2) ?
C12 C13 C14 Fe1 . . . . 59.8(2) ?
C13 C14 C15 C11 . . . . -0.6(3) ?
Fe1 C14 C15 C11 . . . . -59.8(2) ?
C13 C14 C15 Fe1 . . . . 59.2(2) ?
N1 C11 C15 C14 . . . . -179.8(3) ?
C12 C11 C15 C14 . . . . 0.9(3) ?
Fe1 C11 C15 C14 . . . . 59.0(2) ?
N1 C11 C15 Fe1 . . . . 121.3(3) ?
C12 C11 C15 Fe1 . . . . -58.07(19) ?
C20 C16 C17 C18 . . . . 0.4(4) ?
Fe1 C16 C17 C18 . . . . 60.1(2) ?
C20 C16 C17 Fe1 . . . . -59.7(2) ?
C16 C17 C18 C19 . . . . -0.4(4) ?
Fe1 C17 C18 C19 . . . . 59.3(2) ?
C16 C17 C18 Fe1 . . . . -59.7(2) ?
C17 C18 C19 C20 . . . . 0.3(4) ?
Fe1 C18 C19 C20 . . . . 59.6(2) ?
C17 C18 C19 Fe1 . . . . -59.3(2) ?
C17 C16 C20 C19 . . . . -0.2(4) ?
Fe1 C16 C20 C19 . . . . -60.0(2) ?
C17 C16 C20 Fe1 . . . . 59.8(2) ?
C18 C19 C20 C16 . . . . -0.1(4) ?
Fe1 C19 C20 C16 . . . . 60.0(2) ?
C18 C19 C20 Fe1 . . . . -60.1(2) ?
C3 N3 C21 C25 . . . . -160.5(3) ?
Al1 N3 C21 C25 . . . . 39.4(5) ?
C3 N3 C21 C22 . . . . 25.3(5) ?
Al1 N3 C21 C22 . . . . -134.8(3) ?
C3 N3 C21 Fe2 . . . . -70.7(4) ?
Al1 N3 C21 Fe2 . . . . 129.1(3) ?
N3 C21 C22 C23 . . . . 173.2(3) ?
C25 C21 C22 C23 . . . . -1.7(3) ?
Fe2 C21 C22 C23 . . . . -59.0(2) ?
N3 C21 C22 Fe2 . . . . -127.8(3) ?
C25 C21 C22 Fe2 . . . . 57.3(2) ?
C21 C22 C23 C24 . . . . 0.8(3) ?
Fe2 C22 C23 C24 . . . . -59.5(2) ?
C21 C22 C23 Fe2 . . . . 60.3(2) ?
C22 C23 C24 C25 . . . . 0.4(4) ?
Fe2 C23 C24 C25 . . . . -59.8(2) ?
C22 C23 C24 Fe2 . . . . 60.2(2) ?
C23 C24 C25 C21 . . . . -1.5(3) ?
Fe2 C24 C25 C21 . . . . -61.2(2) ?
C23 C24 C25 Fe2 . . . . 59.7(2) ?
N3 C21 C25 C24 . . . . -173.3(3) ?
C22 C21 C25 C24 . . . . 1.9(3) ?
Fe2 C21 C25 C24 . . . . 59.5(2) ?
N3 C21 C25 Fe2 . . . . 127.1(3) ?
C22 C21 C25 Fe2 . . . . -57.6(2) ?
C30 C26 C27 C28 . . . . 0.5(4) ?
Fe2 C26 C27 C28 . . . . 59.3(2) ?
C30 C26 C27 Fe2 . . . . -58.8(2) ?
C26 C27 C28 C29 . . . . -0.2(4) ?
Fe2 C27 C28 C29 . . . . 59.1(2) ?
C26 C27 C28 Fe2 . . . . -59.3(2) ?
C27 C28 C29 C30 . . . . -0.2(4) ?
Fe2 C28 C29 C30 . . . . 59.1(2) ?
C27 C28 C29 Fe2 . . . . -59.3(2) ?
C28 C29 C30 C26 . . . . 0.5(4) ?
Fe2 C29 C30 C26 . . . . 60.4(2) ?
C28 C29 C30 Fe2 . . . . -59.9(2) ?
C27 C26 C30 C29 . . . . -0.6(4) ?
Fe2 C26 C30 C29 . . . . -60.2(2) ?
C27 C26 C30 Fe2 . . . . 59.6(2) ?
C1 N2 C31 C36 . . . . 85.0(4) ?
Al1 N2 C31 C36 . . . . -88.2(4) ?
C1 N2 C31 C32 . . . . -96.4(4) ?
Al1 N2 C31 C32 . . . . 90.4(4) ?
C36 C31 C32 C33 . . . . -2.6(5) ?
N2 C31 C32 C33 . . . . 178.8(3) ?
C36 C31 C32 C37 . . . . 178.5(3) ?
N2 C31 C32 C37 . . . . -0.1(5) ?
C31 C32 C33 C34 . . . . -0.4(5) ?
C37 C32 C33 C34 . . . . 178.5(3) ?
C32 C33 C34 C35 . . . . 2.2(5) ?
C33 C34 C35 C36 . . . . -1.0(5) ?
C34 C35 C36 C31 . . . . -2.0(5) ?
C34 C35 C36 C38 . . . . 178.7(3) ?
C32 C31 C36 C35 . . . . 3.8(5) ?
N2 C31 C36 C35 . . . . -177.6(3) ?
C32 C31 C36 C38 . . . . -176.8(3) ?
N2 C31 C36 C38 . . . . 1.8(4) ?
C3 N4 C41 C46 . . . . -66.1(4) ?
Al1 N4 C41 C46 . . . . 96.4(4) ?
C3 N4 C41 C42 . . . . 116.3(3) ?
Al1 N4 C41 C42 . . . . -81.2(4) ?
C46 C41 C42 C43 . . . . 3.7(4) ?
N4 C41 C42 C43 . . . . -178.6(3) ?
C46 C41 C42 C47 . . . . -178.7(3) ?
N4 C41 C42 C47 . . . . -1.1(4) ?
C41 C42 C43 C44 . . . . -0.7(5) ?
C47 C42 C43 C44 . . . . -178.3(3) ?
C42 C43 C44 C45 . . . . -1.6(5) ?
C43 C44 C45 C46 . . . . 0.9(5) ?
C44 C45 C46 C41 . . . . 2.1(5) ?
C44 C45 C46 C48 . . . . -176.8(3) ?
C42 C41 C46 C45 . . . . -4.4(4) ?
N4 C41 C46 C45 . . . . 178.0(3) ?
C42 C41 C46 C48 . . . . 174.4(3) ?
N4 C41 C46 C48 . . . . -3.1(4) ?

