# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_fcalbr
_audit_block_doi                 10.5517/ccdc.csd.cc2lnrmn
_database_code_depnum_ccdc_archive 'CCDC 2403232'
loop_
_audit_author_name
_audit_author_address
'Takahiro Sasamori'
;University of Tsukuba, JAPAN
Japan
;
_audit_update_record             
;
2024-11-16 deposited with the CCDC.	2025-01-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H49 Al Br2 Fe'
_chemical_formula_sum            'C38 H49 Al Br2 Fe'
_chemical_formula_weight         748.42

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6531(6)
_cell_length_b                   13.4278(9)
_cell_length_c                   14.0646(9)
_cell_angle_alpha                89.361(5)
_cell_angle_beta                 81.596(5)
_cell_angle_gamma                85.812(5)
_cell_volume                     1798.7(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    9028
_cell_measurement_theta_min      2.0790
_cell_measurement_theta_max      28.8110

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_F_000             772
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_exptl_crystal_size_rad          0.050
_exptl_absorpt_coefficient_mu    2.689
_shelx_estimated_absorpt_T_min   0.814
_shelx_estimated_absorpt_T_max   0.924
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_correction_T_min  0.814
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.90 (Rigaku Oxford Diffraction, 2023)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Incoatec ImS'
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            27658
_diffrn_reflns_av_unetI/netI     0.2148
_diffrn_reflns_av_R_equivalents  0.2144
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.110
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7331
_reflns_number_gt                3500
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_cell_refinement       
'CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)'
_computing_data_reduction        
'CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Yadokari-XG 2011 (Wakita Nemoto et al., 2011)'
_computing_publication_material  'Yadokari-XG 2011 (Wakita Nemoto et al., 2011)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0577P)²+12.8062P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7331
_refine_ls_number_parameters     407
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.2521
_refine_ls_R_factor_gt           0.1355
_refine_ls_wR_factor_ref         0.2467
_refine_ls_wR_factor_gt          0.2051
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_restrained_S_all      1.121
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 1.0570(4) 0.4427(3) 0.0662(3) 0.0379(10) Uani 1 1 d . . . . .
Br1 Br 1.20230(14) 0.51023(12) 0.15947(10) 0.0461(4) Uani 1 1 d . . . . .
Br2 Br 1.04616(15) 0.27488(11) 0.06869(10) 0.0447(4) Uani 1 1 d . . . . .
C1 C 0.8679(12) 0.5225(9) 0.0815(8) 0.033(3) Uani 1 1 d . . . . .
C2 C 0.8450(14) 0.6135(10) 0.1422(8) 0.040(3) Uani 1 1 d . . . . .
H1 H 0.915167 0.654814 0.156186 0.048 Uiso 1 1 calc R U . . .
C3 C 0.6980(14) 0.6276(10) 0.1756(9) 0.045(4) Uani 1 1 d . . . . .
H2 H 0.652527 0.680668 0.215129 0.053 Uiso 1 1 calc R U . . .
C4 C 0.6337(15) 0.5500(11) 0.1401(9) 0.048(4) Uani 1 1 d . . . . .
H3 H 0.535856 0.541375 0.151386 0.057 Uiso 1 1 calc R U . . .
C5 C 0.7361(14) 0.4856(10) 0.0845(9) 0.043(3) Uani 1 1 d . . . . .
H4 H 0.717839 0.426192 0.053873 0.052 Uiso 1 1 calc R U . . .
Fe1 Fe 0.77732(19) 0.49346(15) 0.22259(13) 0.0365(5) Uani 1 1 d . . . . .
C6 C 0.7151(13) 0.5052(10) 0.3692(9) 0.037(3) Uani 1 1 d . . . . .
C7 C 0.6556(13) 0.4249(9) 0.3316(8) 0.036(3) Uani 1 1 d . . . . .
H5 H 0.557685 0.418712 0.334411 0.043 Uiso 1 1 calc R U . . .
C8 C 0.7622(12) 0.3543(10) 0.2886(8) 0.034(3) Uani 1 1 d . . . . .
C9 C 0.8917(13) 0.3937(10) 0.2986(9) 0.039(3) Uani 1 1 d . . . . .
H6 H 0.981958 0.362348 0.276778 0.047 Uiso 1 1 calc R U . . .
C10 C 0.8655(13) 0.4874(10) 0.3461(9) 0.040(3) Uani 1 1 d . . . . .
H7 H 0.933967 0.530172 0.360081 0.048 Uiso 1 1 calc R U . . .
C11 C 0.6400(14) 0.5961(10) 0.4174(9) 0.038(3) Uani 1 1 d . . . . .
C12 C 0.5068(13) 0.6259(10) 0.3968(8) 0.036(3) Uani 1 1 d . . . . .
H8 H 0.465115 0.586443 0.354685 0.043 Uiso 1 1 calc R U . . .
C13 C 0.4322(13) 0.7129(10) 0.4367(9) 0.040(3) Uani 1 1 d . . . . .
C14 C 0.4952(13) 0.7648(10) 0.5010(8) 0.039(3) Uani 1 1 d . . . . .
H9 H 0.445054 0.822601 0.530473 0.047 Uiso 1 1 calc R U . . .
C15 C 0.6290(14) 0.7372(10) 0.5254(9) 0.041(3) Uani 1 1 d . . . . .
C16 C 0.6981(12) 0.6521(9) 0.4799(9) 0.034(3) Uani 1 1 d . . . . .
H10 H 0.789871 0.631949 0.492856 0.041 Uiso 1 1 calc R U . . .
C17 C 0.2901(13) 0.7464(10) 0.4074(8) 0.039(3) Uani 1 1 d . . . . .
C18 C 0.1885(14) 0.6614(11) 0.4245(10) 0.052(4) Uani 1 1 d . . . . .
H11 H 0.172879 0.644796 0.493123 0.078 Uiso 1 1 calc R U . . .
H12 H 0.098693 0.683537 0.403659 0.078 Uiso 1 1 calc R U . . .
H13 H 0.229667 0.602254 0.387695 0.078 Uiso 1 1 calc R U . . .
C19 C 0.3130(14) 0.7710(11) 0.3012(9) 0.051(4) Uani 1 1 d . . . . .
H14 H 0.222868 0.792818 0.280622 0.077 Uiso 1 1 calc R U . . .
H15 H 0.377007 0.824697 0.289479 0.077 Uiso 1 1 calc R U . . .
H16 H 0.353933 0.711611 0.264675 0.077 Uiso 1 1 calc R U . . .
C20 C 0.2220(13) 0.8396(10) 0.4620(8) 0.044(4) Uani 1 1 d . . . . .
H17 H 0.206211 0.825209 0.531003 0.066 Uiso 1 1 calc R U . . .
H18 H 0.284094 0.894333 0.449707 0.066 Uiso 1 1 calc R U . . .
H19 H 0.131936 0.859034 0.440134 0.066 Uiso 1 1 calc R U . . .
C21 C 0.6983(14) 0.7960(10) 0.5958(9) 0.045(4) Uani 1 1 d . . . . .
C22 C 0.6067(14) 0.8890(10) 0.6364(9) 0.049(4) Uani 1 1 d . . . . .
H20 H 0.586132 0.932966 0.583368 0.073 Uiso 1 1 calc R U . . .
H21 H 0.518598 0.868347 0.672258 0.073 Uiso 1 1 calc R U . . .
H22 H 0.657071 0.924831 0.679396 0.073 Uiso 1 1 calc R U . . .
C23 C 0.8351(14) 0.8324(12) 0.5430(11) 0.064(5) Uani 1 1 d . . . . .
H23 H 0.814613 0.876017 0.489667 0.096 Uiso 1 1 calc R U . . .
H24 H 0.880946 0.869648 0.587585 0.096 Uiso 1 1 calc R U . . .
H25 H 0.897503 0.774910 0.517742 0.096 Uiso 1 1 calc R U . . .
C24 C 0.7292(14) 0.7292(11) 0.6774(9) 0.051(4) Uani 1 1 d . . . . .
H26 H 0.641314 0.705938 0.711181 0.077 Uiso 1 1 calc R U . . .
H27 H 0.791554 0.671608 0.652322 0.077 Uiso 1 1 calc R U . . .
H28 H 0.774998 0.766346 0.722165 0.077 Uiso 1 1 calc R U . . .
C25 C 0.7394(13) 0.2614(10) 0.2406(8) 0.034(3) Uani 1 1 d . . . . .
C26 C 0.6412(14) 0.2645(10) 0.1780(9) 0.042(3) Uani 1 1 d . . . . .
H29 H 0.585918 0.324979 0.171432 0.050 Uiso 1 1 calc R U . . .
C27 C 0.6208(13) 0.1817(11) 0.1241(9) 0.043(4) Uani 1 1 d . . . . .
C28 C 0.7035(14) 0.0945(11) 0.1386(9) 0.047(4) Uani 1 1 d . . . . .
H30 H 0.692836 0.037282 0.101901 0.056 Uiso 1 1 calc R U . . .
C29 C 0.7984(14) 0.0857(11) 0.2017(10) 0.047(4) Uani 1 1 d . . . . .
C30 C 0.8176(13) 0.1723(10) 0.2525(9) 0.038(3) Uani 1 1 d . . . . .
H31 H 0.885107 0.169748 0.295446 0.046 Uiso 1 1 calc R U . . .
C31 C 0.5211(15) 0.1858(11) 0.0477(9) 0.046(4) Uani 1 1 d . . . . .
C32 C 0.4448(15) 0.2874(11) 0.0440(10) 0.052(4) Uani 1 1 d . . . . .
H32 H 0.513302 0.337840 0.029016 0.077 Uiso 1 1 calc R U . . .
H33 H 0.383681 0.288088 -0.005848 0.077 Uiso 1 1 calc R U . . .
H34 H 0.387995 0.302535 0.106448 0.077 Uiso 1 1 calc R U . . .
C33 C 0.6104(14) 0.1652(12) -0.0517(9) 0.059(4) Uani 1 1 d . . . . .
H35 H 0.661116 0.099282 -0.051174 0.088 Uiso 1 1 calc R U . . .
H36 H 0.548753 0.166765 -0.101331 0.088 Uiso 1 1 calc R U . . .
H37 H 0.677791 0.216416 -0.065563 0.088 Uiso 1 1 calc R U . . .
C34 C 0.4149(14) 0.1082(11) 0.0709(9) 0.050(4) Uani 1 1 d . . . . .
H38 H 0.464122 0.041962 0.073303 0.075 Uiso 1 1 calc R U . . .
H39 H 0.358043 0.123420 0.133280 0.075 Uiso 1 1 calc R U . . .
H40 H 0.353729 0.108973 0.020985 0.075 Uiso 1 1 calc R U . . .
C35 C 0.8827(16) -0.0121(11) 0.2167(10) 0.054(4) Uani 1 1 d . . . . .
C36 C 0.765(3) -0.0922(18) 0.2569(19) 0.067(5) Uani 0.616(14) 1 d . U P A 1
H41 H 0.712722 -0.068343 0.318300 0.101 Uiso 0.616(14) 1 calc R U P A 1
H42 H 0.700558 -0.097999 0.210094 0.101 Uiso 0.616(14) 1 calc R U P A 1
H43 H 0.813443 -0.157637 0.266195 0.101 Uiso 0.616(14) 1 calc R U P A 1
C37 C 0.978(3) -0.0075(19) 0.292(2) 0.066(5) Uani 0.616(14) 1 d . U P A 1
H44 H 0.924855 0.020424 0.351596 0.099 Uiso 0.616(14) 1 calc R U P A 1
H45 H 1.017815 -0.074939 0.304499 0.099 Uiso 0.616(14) 1 calc R U P A 1
H46 H 1.054810 0.034969 0.269184 0.099 Uiso 0.616(14) 1 calc R U P A 1
C38 C 0.956(3) -0.053(2) 0.125(2) 0.069(5) Uani 0.616(14) 1 d . U P A 1
H47 H 0.889867 -0.054686 0.078907 0.104 Uiso 0.616(14) 1 calc R U P A 1
H48 H 1.032194 -0.011322 0.100459 0.104 Uiso 0.616(14) 1 calc R U P A 1
H49 H 0.995199 -0.121230 0.135775 0.104 Uiso 0.616(14) 1 calc R U P A 1
C39 C 0.879(5) -0.093(3) 0.149(3) 0.067(5) Uani 0.384(14) 1 d . U P A 2
H50 H 0.882787 -0.065631 0.083491 0.101 Uiso 0.384(14) 1 calc R U P A 2
H51 H 0.960685 -0.140861 0.150908 0.101 Uiso 0.384(14) 1 calc R U P A 2
H52 H 0.792843 -0.127105 0.165666 0.101 Uiso 0.384(14) 1 calc R U P A 2
C40 C 0.879(5) -0.040(3) 0.312(3) 0.067(5) Uani 0.384(14) 1 d . U P A 2
H53 H 0.881229 0.019484 0.351028 0.100 Uiso 0.384(14) 1 calc R U P A 2
H54 H 0.791948 -0.072560 0.332998 0.100 Uiso 0.384(14) 1 calc R U P A 2
H55 H 0.959790 -0.086316 0.318240 0.100 Uiso 0.384(14) 1 calc R U P A 2
C41 C 1.052(4) 0.016(3) 0.191(3) 0.067(5) Uani 0.384(14) 1 d . U P A 2
H56 H 1.071492 0.037539 0.123986 0.101 Uiso 0.384(14) 1 calc R U P A 2
H57 H 1.069408 0.069687 0.233440 0.101 Uiso 0.384(14) 1 calc R U P A 2
H58 H 1.113895 -0.043398 0.201023 0.101 Uiso 0.384(14) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 C1 2.033(12) . ?
Al1 C1 2.156(12) 2_765 ?
Al1 Br2 2.264(4) . ?
Al1 Br1 2.293(4) . ?
Al1 Al1 2.708(8) 2_765 ?
C1 C5 1.393(17) . ?
C1 C2 1.482(17) . ?
C1 Fe1 2.092(11) . ?
C2 C3 1.427(17) . ?
C2 Fe1 2.050(13) . ?
C3 C4 1.384(18) . ?
C3 Fe1 2.046(14) . ?
C4 C5 1.415(18) . ?
C4 Fe1 2.035(14) . ?
C5 Fe1 2.044(13) . ?
Fe1 C10 2.041(13) . ?
Fe1 C7 2.044(12) . ?
Fe1 C9 2.062(12) . ?
Fe1 C6 2.066(12) . ?
Fe1 C8 2.083(13) . ?
C6 C7 1.401(17) . ?
C6 C10 1.444(17) . ?
C6 C11 1.490(17) . ?
C7 C8 1.419(16) . ?
C8 C9 1.418(17) . ?
C8 C25 1.471(17) . ?
C9 C10 1.419(17) . ?
C11 C16 1.369(16) . ?
C11 C12 1.388(17) . ?
C12 C13 1.404(17) . ?
C13 C14 1.382(17) . ?
C13 C17 1.525(17) . ?
C14 C15 1.408(17) . ?
C15 C16 1.393(17) . ?
C15 C21 1.529(18) . ?
C17 C19 1.514(16) . ?
C17 C20 1.531(17) . ?
C17 C18 1.553(18) . ?
C21 C24 1.501(18) . ?
C21 C23 1.528(18) . ?
C21 C22 1.541(17) . ?
C25 C26 1.383(17) . ?
C25 C30 1.389(17) . ?
C26 C27 1.394(18) . ?
C27 C28 1.399(18) . ?
C27 C31 1.542(18) . ?
C28 C29 1.364(17) . ?
C29 C30 1.409(18) . ?
C29 C35 1.523(19) . ?
C31 C32 1.507(18) . ?
C31 C34 1.514(18) . ?
C31 C33 1.548(18) . ?
C35 C40 1.38(4) . ?
C35 C39 1.46(4) . ?
C35 C38 1.47(3) . ?
C35 C37 1.51(3) . ?
C35 C36 1.65(3) . ?
C35 C41 1.69(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Al1 C1 99.5(4) . 2_765 ?
C1 Al1 Br2 114.9(4) . . ?
C1 Al1 Br2 104.7(4) 2_765 . ?
C1 Al1 Br1 110.1(4) . . ?
C1 Al1 Br1 107.6(4) 2_765 . ?
Br2 Al1 Br1 117.88(18) . . ?
C1 Al1 Al1 51.7(3) . 2_765 ?
C1 Al1 Al1 47.8(3) 2_765 2_765 ?
Br2 Al1 Al1 121.2(2) . 2_765 ?
Br1 Al1 Al1 119.9(2) . 2_765 ?
C5 C1 C2 105.7(10) . . ?
C5 C1 Al1 127.3(10) . . ?
C2 C1 Al1 119.7(9) . . ?
C5 C1 Fe1 68.5(7) . . ?
C2 C1 Fe1 67.5(6) . . ?
Al1 C1 Fe1 104.4(5) . . ?
C5 C1 Al1 107.6(9) . 2_765 ?
C2 C1 Al1 111.5(8) . 2_765 ?
Al1 C1 Al1 80.5(4) . 2_765 ?
Fe1 C1 Al1 174.9(7) . 2_765 ?
C3 C2 C1 107.4(11) . . ?
C3 C2 Fe1 69.5(8) . . ?
C1 C2 Fe1 70.6(7) . . ?
C4 C3 C2 107.8(12) . . ?
C4 C3 Fe1 69.7(8) . . ?
C2 C3 Fe1 69.8(8) . . ?
C3 C4 C5 109.5(12) . . ?
C3 C4 Fe1 70.6(8) . . ?
C5 C4 Fe1 70.0(8) . . ?
C1 C5 C4 109.6(12) . . ?
C1 C5 Fe1 72.2(7) . . ?
C4 C5 Fe1 69.4(7) . . ?
C4 Fe1 C10 152.4(5) . . ?
C4 Fe1 C7 102.6(5) . . ?
C10 Fe1 C7 68.0(5) . . ?
C4 Fe1 C5 40.6(5) . . ?
C10 Fe1 C5 166.1(5) . . ?
C7 Fe1 C5 120.4(5) . . ?
C4 Fe1 C3 39.7(5) . . ?
C10 Fe1 C3 119.7(5) . . ?
C7 Fe1 C3 116.9(5) . . ?
C5 Fe1 C3 68.0(5) . . ?
C4 Fe1 C2 67.6(5) . . ?
C10 Fe1 C2 109.4(5) . . ?
C7 Fe1 C2 154.7(5) . . ?
C5 Fe1 C2 68.1(5) . . ?
C3 Fe1 C2 40.8(5) . . ?
C4 Fe1 C9 161.0(6) . . ?
C10 Fe1 C9 40.5(5) . . ?
C7 Fe1 C9 67.0(5) . . ?
C5 Fe1 C9 129.7(5) . . ?
C3 Fe1 C9 159.0(5) . . ?
C2 Fe1 C9 128.4(5) . . ?
C4 Fe1 C6 115.2(5) . . ?
C10 Fe1 C6 41.1(5) . . ?
C7 Fe1 C6 39.9(5) . . ?
C5 Fe1 C6 152.2(5) . . ?
C3 Fe1 C6 101.5(5) . . ?
C2 Fe1 C6 121.3(5) . . ?
C9 Fe1 C6 67.8(5) . . ?
C4 Fe1 C8 122.0(5) . . ?
C10 Fe1 C8 68.4(5) . . ?
C7 Fe1 C8 40.2(4) . . ?
C5 Fe1 C8 110.1(5) . . ?
C3 Fe1 C8 154.3(5) . . ?
C2 Fe1 C8 164.4(5) . . ?
C9 Fe1 C8 40.0(5) . . ?
C6 Fe1 C8 67.9(5) . . ?
C4 Fe1 C1 67.5(5) . . ?
C10 Fe1 C1 129.8(5) . . ?
C7 Fe1 C1 157.7(5) . . ?
C5 Fe1 C1 39.3(5) . . ?
C3 Fe1 C1 69.0(5) . . ?
C2 Fe1 C1 41.9(5) . . ?
C9 Fe1 C1 115.9(5) . . ?
C6 Fe1 C1 162.3(5) . . ?
C8 Fe1 C1 126.9(5) . . ?
C7 C6 C10 106.9(11) . . ?
C7 C6 C11 127.4(11) . . ?
C10 C6 C11 125.6(12) . . ?
C7 C6 Fe1 69.2(7) . . ?
C10 C6 Fe1 68.5(7) . . ?
C11 C6 Fe1 123.9(9) . . ?
C6 C7 C8 110.4(11) . . ?
C6 C7 Fe1 70.9(7) . . ?
C8 C7 Fe1 71.4(7) . . ?
C9 C8 C7 106.1(11) . . ?
C9 C8 C25 128.1(11) . . ?
C7 C8 C25 125.8(11) . . ?
C9 C8 Fe1 69.2(7) . . ?
C7 C8 Fe1 68.4(7) . . ?
C25 C8 Fe1 125.2(9) . . ?
C8 C9 C10 109.5(11) . . ?
C8 C9 Fe1 70.8(7) . . ?
C10 C9 Fe1 69.0(7) . . ?
C9 C10 C6 107.0(12) . . ?
C9 C10 Fe1 70.5(7) . . ?
C6 C10 Fe1 70.3(7) . . ?
C16 C11 C12 118.8(12) . . ?
C16 C11 C6 122.6(12) . . ?
C12 C11 C6 118.6(11) . . ?
C11 C12 C13 121.7(12) . . ?
C14 C13 C12 116.6(12) . . ?
C14 C13 C17 123.4(12) . . ?
C12 C13 C17 120.0(11) . . ?
C13 C14 C15 124.0(13) . . ?
C16 C15 C14 115.7(12) . . ?
C16 C15 C21 120.8(12) . . ?
C14 C15 C21 123.5(12) . . ?
C11 C16 C15 123.1(12) . . ?
C19 C17 C13 108.0(10) . . ?
C19 C17 C20 108.2(11) . . ?
C13 C17 C20 112.3(11) . . ?
C19 C17 C18 108.8(11) . . ?
C13 C17 C18 110.6(11) . . ?
C20 C17 C18 109.0(10) . . ?
C24 C21 C23 109.6(12) . . ?
C24 C21 C15 109.3(11) . . ?
C23 C21 C15 108.7(11) . . ?
C24 C21 C22 109.1(11) . . ?
C23 C21 C22 107.1(11) . . ?
C15 C21 C22 112.9(11) . . ?
C26 C25 C30 119.2(12) . . ?
C26 C25 C8 118.5(12) . . ?
C30 C25 C8 122.2(12) . . ?
C25 C26 C27 122.1(13) . . ?
C26 C27 C28 116.0(13) . . ?
C26 C27 C31 123.0(13) . . ?
C28 C27 C31 120.9(13) . . ?
C29 C28 C27 124.6(14) . . ?
C28 C29 C30 117.0(13) . . ?
C28 C29 C35 122.4(13) . . ?
C30 C29 C35 120.6(12) . . ?
C25 C30 C29 121.0(12) . . ?
C32 C31 C34 109.3(12) . . ?
C32 C31 C27 111.4(12) . . ?
C34 C31 C27 109.4(11) . . ?
C32 C31 C33 107.9(11) . . ?
C34 C31 C33 110.7(11) . . ?
C27 C31 C33 108.2(11) . . ?
C40 C35 C39 116(3) . . ?
C38 C35 C37 112.5(19) . . ?
C40 C35 C29 114(2) . . ?
C39 C35 C29 118(2) . . ?
C38 C35 C29 111.5(15) . . ?
C37 C35 C29 114.4(14) . . ?
C38 C35 C36 105.8(17) . . ?
C37 C35 C36 106.3(17) . . ?
C29 C35 C36 105.6(14) . . ?
C40 C35 C41 100(3) . . ?
C39 C35 C41 101(3) . . ?
C29 C35 C41 104.4(17) . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 -1.9(14) . . . . ?
Al1 C1 C2 C3 -154.2(9) . . . . ?
Fe1 C1 C2 C3 -60.0(9) . . . . ?
Al1 C1 C2 C3 114.7(9) 2_765 . . . ?
C5 C1 C2 Fe1 58.0(8) . . . . ?
Al1 C1 C2 Fe1 -94.2(8) . . . . ?
Al1 C1 C2 Fe1 174.7(7) 2_765 . . . ?
C1 C2 C3 C4 1.1(14) . . . . ?
Fe1 C2 C3 C4 -59.6(9) . . . . ?
C1 C2 C3 Fe1 60.7(8) . . . . ?
C2 C3 C4 C5 0.2(15) . . . . ?
Fe1 C3 C4 C5 -59.4(9) . . . . ?
C2 C3 C4 Fe1 59.6(9) . . . . ?
C2 C1 C5 C4 2.1(14) . . . . ?
Al1 C1 C5 C4 151.5(10) . . . . ?
Fe1 C1 C5 C4 59.5(9) . . . . ?
Al1 C1 C5 C4 -117.1(10) 2_765 . . . ?
C2 C1 C5 Fe1 -57.4(8) . . . . ?
Al1 C1 C5 Fe1 92.0(9) . . . . ?
Al1 C1 C5 Fe1 -176.7(7) 2_765 . . . ?
C3 C4 C5 C1 -1.5(15) . . . . ?
Fe1 C4 C5 C1 -61.3(9) . . . . ?
C3 C4 C5 Fe1 59.8(10) . . . . ?
C10 C6 C7 C8 2.4(14) . . . . ?
C11 C6 C7 C8 178.1(12) . . . . ?
Fe1 C6 C7 C8 60.7(9) . . . . ?
C10 C6 C7 Fe1 -58.4(8) . . . . ?
C11 C6 C7 Fe1 117.4(13) . . . . ?
C6 C7 C8 C9 -1.2(14) . . . . ?
Fe1 C7 C8 C9 59.2(8) . . . . ?
C6 C7 C8 C25 -179.0(11) . . . . ?
Fe1 C7 C8 C25 -118.6(12) . . . . ?
C6 C7 C8 Fe1 -60.4(9) . . . . ?
C7 C8 C9 C10 -0.4(14) . . . . ?
C25 C8 C9 C10 177.3(12) . . . . ?
Fe1 C8 C9 C10 58.3(9) . . . . ?
C7 C8 C9 Fe1 -58.7(8) . . . . ?
C25 C8 C9 Fe1 119.0(13) . . . . ?
C8 C9 C10 C6 1.9(14) . . . . ?
Fe1 C9 C10 C6 61.2(8) . . . . ?
C8 C9 C10 Fe1 -59.4(9) . . . . ?
C7 C6 C10 C9 -2.5(14) . . . . ?
C11 C6 C10 C9 -178.4(12) . . . . ?
Fe1 C6 C10 C9 -61.3(8) . . . . ?
C7 C6 C10 Fe1 58.8(8) . . . . ?
C11 C6 C10 Fe1 -117.1(12) . . . . ?
C7 C6 C11 C16 156.6(13) . . . . ?
C10 C6 C11 C16 -28(2) . . . . ?
Fe1 C6 C11 C16 -114.8(12) . . . . ?
C7 C6 C11 C12 -24.5(19) . . . . ?
C10 C6 C11 C12 150.5(12) . . . . ?
Fe1 C6 C11 C12 64.1(15) . . . . ?
C16 C11 C12 C13 1.5(19) . . . . ?
C6 C11 C12 C13 -177.5(11) . . . . ?
C11 C12 C13 C14 -2.9(18) . . . . ?
C11 C12 C13 C17 176.2(11) . . . . ?
C12 C13 C14 C15 2.1(19) . . . . ?
C17 C13 C14 C15 -177.0(12) . . . . ?
C13 C14 C15 C16 0.1(19) . . . . ?
C13 C14 C15 C21 179.3(12) . . . . ?
C12 C11 C16 C15 1.1(19) . . . . ?
C6 C11 C16 C15 179.9(12) . . . . ?
C14 C15 C16 C11 -1.8(18) . . . . ?
C21 C15 C16 C11 179.0(12) . . . . ?
C14 C13 C17 C19 115.5(14) . . . . ?
C12 C13 C17 C19 -63.6(16) . . . . ?
C14 C13 C17 C20 -3.7(18) . . . . ?
C12 C13 C17 C20 177.2(11) . . . . ?
C14 C13 C17 C18 -125.6(13) . . . . ?
C12 C13 C17 C18 55.3(15) . . . . ?
C16 C15 C21 C24 -59.9(15) . . . . ?
C14 C15 C21 C24 121.1(13) . . . . ?
C16 C15 C21 C23 59.8(16) . . . . ?
C14 C15 C21 C23 -119.3(14) . . . . ?
C16 C15 C21 C22 178.6(11) . . . . ?
C14 C15 C21 C22 -0.5(18) . . . . ?
C9 C8 C25 C26 -133.0(13) . . . . ?
C7 C8 C25 C26 44.3(18) . . . . ?
Fe1 C8 C25 C26 -43.0(15) . . . . ?
C9 C8 C25 C30 43.7(19) . . . . ?
C7 C8 C25 C30 -138.9(13) . . . . ?
Fe1 C8 C25 C30 133.8(10) . . . . ?
C30 C25 C26 C27 -1.8(18) . . . . ?
C8 C25 C26 C27 175.1(11) . . . . ?
C25 C26 C27 C28 1.3(18) . . . . ?
C25 C26 C27 C31 -174.7(11) . . . . ?
C26 C27 C28 C29 1.1(19) . . . . ?
C31 C27 C28 C29 177.2(13) . . . . ?
C27 C28 C29 C30 -3(2) . . . . ?
C27 C28 C29 C35 178.1(13) . . . . ?
C26 C25 C30 C29 0.1(18) . . . . ?
C8 C25 C30 C29 -176.7(11) . . . . ?
C28 C29 C30 C25 2.1(19) . . . . ?
C35 C29 C30 C25 -178.8(12) . . . . ?
C26 C27 C31 C32 -3.3(17) . . . . ?
C28 C27 C31 C32 -179.1(12) . . . . ?
C26 C27 C31 C34 -124.2(13) . . . . ?
C28 C27 C31 C34 60.0(16) . . . . ?
C26 C27 C31 C33 115.1(14) . . . . ?
C28 C27 C31 C33 -60.7(16) . . . . ?
C28 C29 C35 C40 -130(3) . . . . ?
C30 C29 C35 C40 51(3) . . . . ?
C28 C29 C35 C39 11(3) . . . . ?
C30 C29 C35 C39 -168(3) . . . . ?
C28 C29 C35 C38 53(2) . . . . ?
C30 C29 C35 C38 -126.0(18) . . . . ?
C28 C29 C35 C37 -177.9(18) . . . . ?
C30 C29 C35 C37 3(2) . . . . ?
C28 C29 C35 C36 -61.4(18) . . . . ?
C30 C29 C35 C36 119.5(15) . . . . ?
C28 C29 C35 C41 122.3(19) . . . . ?
C30 C29 C35 C41 -57(2) . . . . ?

_refine_diff_density_max         1.017
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.139

####################################################################### 
# 
# 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_3a
_audit_block_doi                 10.5517/ccdc.csd.cc2lm4lz
_database_code_depnum_ccdc_archive 'CCDC 2401681'
loop_
_audit_author_name
_audit_author_address
'Takahiro Sasamori'
;University of Tsukuba, JAPAN
Japan
;
_audit_update_record             
;
2024-11-11 deposited with the CCDC.	2025-01-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C76 H98 Al Cl Fe2'
_chemical_formula_sum            'C76 H98 Al Cl Fe2'
_chemical_formula_weight         1185.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0001 0.0005 '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 0.0196 0.0165 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.0556 0.0532 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.1991 0.3073 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   27.6731(12)
_cell_length_b                   22.0774(6)
_cell_length_c                   11.0682(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.582(3)
_cell_angle_gamma                90
_cell_volume                     6647.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    14142
_cell_measurement_theta_min      1.5300
_cell_measurement_theta_max      17.8710

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_F_000             2544
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.010
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.130
_shelx_estimated_absorpt_T_min   0.999
_shelx_estimated_absorpt_T_max   0.999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.999
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.4139
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'synchrotron radiation SPring-8 BL02B1'
_diffrn_measurement_device_type  'PILATUS3 X CdTe 1M'
_diffrn_measurement_method       'Oscillation Photograph'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            146241
_diffrn_reflns_av_unetI/netI     0.0761
_diffrn_reflns_av_R_equivalents  0.1754
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.530
_diffrn_reflns_theta_max         15.591
_diffrn_reflns_theta_full        14.379
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             15228
_reflns_number_gt                9695
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       SCXRD
_computing_cell_refinement       
'CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)'
_computing_data_reduction        
'CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Yadokari-XG 2011 (Wakita Nemoto et al., 2011)'
_computing_publication_material  'Yadokari-XG 2011 (Wakita Nemoto et al., 2011)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+21.7338P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15228
_refine_ls_number_parameters     805
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1349
_refine_ls_R_factor_gt           0.0832
_refine_ls_wR_factor_ref         0.1827
_refine_ls_wR_factor_gt          0.1609
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_restrained_S_all      1.124
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.25880(6) 0.49565(6) 0.68429(12) 0.0358(3) Uani 1 1 d . . . . .
Cl1 Cl 0.26657(5) 0.40146(5) 0.72460(11) 0.0453(3) Uani 1 1 d . . . . .
C1 C 0.27536(19) 0.5482(2) 0.8284(4) 0.0369(11) Uani 1 1 d . . . . .
C2 C 0.24672(19) 0.5463(2) 0.9279(4) 0.0387(11) Uani 1 1 d . . . . .
C3 C 0.2675(2) 0.5897(2) 1.0183(4) 0.0439(13) Uani 1 1 d . . . . .
H1 H 0.255573 0.598674 1.091468 0.053 Uiso 1 1 calc R U . . .
C4 C 0.30887(19) 0.6172(2) 0.9817(4) 0.0392(11) Uani 1 1 d . . . . .
H2 H 0.329529 0.646954 1.026721 0.047 Uiso 1 1 calc R U . . .
C5 C 0.31417(18) 0.5923(2) 0.8643(4) 0.0356(11) Uani 1 1 d . . . . .
Fe1 Fe 0.31928(3) 0.52581(3) 0.99744(6) 0.0424(2) Uani 1 1 d . . . . .
C6 C 0.3244(3) 0.4424(3) 1.0856(6) 0.077(2) Uani 1 1 d . . . . .
H3 H 0.298029 0.415807 1.092476 0.092 Uiso 1 1 calc R U . . .
C7 C 0.3429(3) 0.4891(3) 1.1703(5) 0.069(2) Uani 1 1 d . . . . .
H4 H 0.331024 0.499481 1.242804 0.083 Uiso 1 1 calc R U . . .
C8 C 0.3828(2) 0.5175(3) 1.1262(4) 0.0572(17) Uani 1 1 d . . . . .
H5 H 0.402297 0.549815 1.165368 0.069 Uiso 1 1 calc R U . . .
C9 C 0.3885(2) 0.4895(3) 1.0147(4) 0.0604(18) Uani 1 1 d . . . . .
H6 H 0.411913 0.499609 0.965135 0.072 Uiso 1 1 calc R U . . .
C10 C 0.3514(3) 0.4421(3) 0.9906(6) 0.075(2) Uani 1 1 d . . . . .
H7 H 0.346435 0.415467 0.922008 0.090 Uiso 1 1 calc R U . . .
C11 C 0.1991(2) 0.5151(2) 0.9236(4) 0.0404(12) Uani 1 1 d . . . . .
C12 C 0.1940(2) 0.4518(2) 0.9365(5) 0.0466(13) Uani 1 1 d . . . . .
H8 H 0.222505 0.426965 0.948505 0.056 Uiso 1 1 calc R U . . .
C13 C 0.1480(2) 0.4249(2) 0.9319(4) 0.0445(13) Uani 1 1 d . . . . .
C14 C 0.1069(2) 0.4623(2) 0.9136(4) 0.0468(12) Uani 1 1 d . . . . .
H9 H 0.075471 0.444512 0.911912 0.056 Uiso 1 1 calc R U . . .
C15 C 0.1098(2) 0.5252(2) 0.8974(4) 0.0424(12) Uani 1 1 d . . . . .
C16 C 0.1565(2) 0.5501(2) 0.9035(4) 0.0431(12) Uani 1 1 d . . . . .
H10 H 0.159348 0.592596 0.893599 0.052 Uiso 1 1 calc R U . . .
C17 C 0.1431(2) 0.3551(2) 0.9468(5) 0.0488(13) Uani 1 1 d . . . . .
C18 C 0.1884(3) 0.3291(2) 1.0322(5) 0.0633(17) Uani 1 1 d . . . . .
H11 H 0.218039 0.339159 0.999812 0.095 Uiso 1 1 calc R U . . .
H12 H 0.190735 0.346576 1.114490 0.095 Uiso 1 1 calc R U . . .
H13 H 0.185213 0.284990 1.036914 0.095 Uiso 1 1 calc R U . . .
C19 C 0.0971(3) 0.3387(3) 0.9996(6) 0.074(2) Uani 1 1 d . . . . .
H14 H 0.067834 0.354944 0.946058 0.111 Uiso 1 1 calc R U . . .
H15 H 0.094321 0.294515 1.004473 0.111 Uiso 1 1 calc R U . . .
H16 H 0.099842 0.356101 1.082048 0.111 Uiso 1 1 calc R U . . .
C20 C 0.1388(2) 0.3249(2) 0.8190(5) 0.0572(15) Uani 1 1 d . . . . .
H17 H 0.110039 0.341063 0.763492 0.086 Uiso 1 1 calc R U . . .
H18 H 0.168511 0.333440 0.785517 0.086 Uiso 1 1 calc R U . . .
H19 H 0.135188 0.280982 0.827223 0.086 Uiso 1 1 calc R U . . .
C21 C 0.0634(2) 0.5650(3) 0.8779(6) 0.0584(15) Uani 1 1 d . . . . .
C22 C 0.0460(3) 0.5693(3) 1.0021(7) 0.087(2) Uani 1 1 d . . . . .
H20 H 0.071828 0.588183 1.062952 0.131 Uiso 1 1 calc R U . . .
H21 H 0.016093 0.593907 0.992515 0.131 Uiso 1 1 calc R U . . .
H22 H 0.039169 0.528584 1.029786 0.131 Uiso 1 1 calc R U . . .
C23 C 0.0234(3) 0.5357(3) 0.7822(8) 0.089(2) Uani 1 1 d . . . . .
H23 H 0.034681 0.533108 0.703394 0.133 Uiso 1 1 calc R U . . .
H24 H 0.016496 0.494880 0.809473 0.133 Uiso 1 1 calc R U . . .
H25 H -0.006580 0.560203 0.772203 0.133 Uiso 1 1 calc R U . . .
C24 C 0.0728(3) 0.6298(3) 0.8352(8) 0.085(2) Uani 1 1 d . . . . .
H26 H 0.098392 0.649036 0.896061 0.127 Uiso 1 1 calc R U . . .
H27 H 0.083591 0.627973 0.755783 0.127 Uiso 1 1 calc R U . . .
H28 H 0.042418 0.653484 0.826749 0.127 Uiso 1 1 calc R U . . .
C25 C 0.35255(18) 0.6118(2) 0.7943(4) 0.0382(11) Uani 1 1 d . . . . .
C26 C 0.34056(17) 0.6193(2) 0.6658(4) 0.0342(10) Uani 1 1 d . . . . .
H29 H 0.308585 0.608686 0.623963 0.041 Uiso 1 1 calc R U . . .
C27 C 0.37475(17) 0.6423(2) 0.5984(4) 0.0352(10) Uani 1 1 d . . . . .
C28 C 0.42164(18) 0.6562(2) 0.6631(4) 0.0419(12) Uani 1 1 d . . . . .
H30 H 0.445208 0.671562 0.618516 0.050 Uiso 1 1 calc R U . . .
C29 C 0.43567(18) 0.6487(3) 0.7900(4) 0.0453(13) Uani 1 1 d . . . . .
C30 C 0.39997(18) 0.6264(2) 0.8539(4) 0.0444(13) Uani 1 1 d . . . . .
H31 H 0.408407 0.621159 0.940371 0.053 Uiso 1 1 calc R U . . .
C31 C 0.36125(17) 0.6555(2) 0.4596(4) 0.0329(10) Uani 1 1 d . . . . .
C32 C 0.31199(19) 0.6266(2) 0.4006(4) 0.0448(12) Uani 1 1 d . . . . .
H32 H 0.286001 0.641069 0.442724 0.067 Uiso 1 1 calc R U . . .
H33 H 0.304041 0.637870 0.313533 0.067 Uiso 1 1 calc R U . . .
H34 H 0.314525 0.582416 0.407827 0.067 Uiso 1 1 calc R U . . .
C33 C 0.3571(2) 0.7247(2) 0.4437(5) 0.0491(14) Uani 1 1 d . . . . .
H35 H 0.331939 0.740118 0.487384 0.074 Uiso 1 1 calc R U . . .
H36 H 0.388854 0.743416 0.477515 0.074 Uiso 1 1 calc R U . . .
H37 H 0.348041 0.734539 0.356156 0.074 Uiso 1 1 calc R U . . .
C34 C 0.40076(19) 0.6317(2) 0.3910(4) 0.0406(11) Uani 1 1 d . . . . .
H38 H 0.432638 0.649397 0.426806 0.061 Uiso 1 1 calc R U . . .
H39 H 0.402680 0.587450 0.398325 0.061 Uiso 1 1 calc R U . . .
H40 H 0.392196 0.642904 0.304031 0.061 Uiso 1 1 calc R U . . .
C35 C 0.48853(19) 0.6631(3) 0.8568(5) 0.0518(14) Uani 1 1 d . . . . .
C36 C 0.4985(4) 0.7212(4) 0.8378(9) 0.043(3) Uani 0.535(8) 1 d . . P A 1
H41 H 0.532026 0.730585 0.879949 0.064 Uiso 0.535(8) 1 calc R U P A 1
H42 H 0.495840 0.728416 0.749414 0.064 Uiso 0.535(8) 1 calc R U P A 1
H43 H 0.475130 0.747144 0.869980 0.064 Uiso 0.535(8) 1 calc R U P A 1
C37 C 0.5220(4) 0.6133(5) 0.8043(11) 0.052(3) Uani 0.535(8) 1 d . . P A 1
H44 H 0.511482 0.572630 0.823373 0.077 Uiso 0.535(8) 1 calc R U P A 1
H45 H 0.518406 0.617952 0.714999 0.077 Uiso 0.535(8) 1 calc R U P A 1
H46 H 0.556555 0.619209 0.842554 0.077 Uiso 0.535(8) 1 calc R U P A 1
C38 C 0.4940(4) 0.6426(6) 0.9975(9) 0.062(4) Uani 0.535(8) 1 d . . P A 1
H47 H 0.485827 0.599560 1.001160 0.094 Uiso 0.535(8) 1 calc R U P A 1
H48 H 0.527861 0.649337 1.039827 0.094 Uiso 0.535(8) 1 calc R U P A 1
H49 H 0.471510 0.666504 1.037452 0.094 Uiso 0.535(8) 1 calc R U P A 1
C39 C 0.23649(17) 0.51500(19) 0.5113(4) 0.0312(10) Uani 1 1 d . . . . .
C40 C 0.19590(17) 0.55128(18) 0.4448(4) 0.0314(10) Uani 1 1 d . . . . .
C41 C 0.18819(17) 0.53417(19) 0.3170(4) 0.0325(10) Uani 1 1 d . . . . .
H50 H 0.164291 0.551064 0.253306 0.039 Uiso 1 1 calc R U . . .
C42 C 0.22237(19) 0.4877(2) 0.3022(4) 0.0373(11) Uani 1 1 d . . . . .
H51 H 0.225194 0.468391 0.227071 0.045 Uiso 1 1 calc R U . . .
C43 C 0.25190(18) 0.47513(19) 0.4209(4) 0.0358(10) Uani 1 1 d . . . . .
Fe2 Fe 0.17829(3) 0.46096(3) 0.42439(6) 0.03461(17) Uani 1 1 d . . . . .
C44 C 0.1452(2) 0.4197(2) 0.5549(5) 0.0486(13) Uani 1 1 d . . . . .
H52 H 0.152081 0.427453 0.640827 0.058 Uiso 1 1 calc R U . . .
C45 C 0.1098(2) 0.4504(2) 0.4659(5) 0.0512(14) Uani 1 1 d . . . . .
H53 H 0.088891 0.482359 0.482284 0.061 Uiso 1 1 calc R U . . .
C46 C 0.1110(2) 0.4252(2) 0.3488(5) 0.0518(14) Uani 1 1 d . . . . .
H54 H 0.091216 0.437041 0.273052 0.062 Uiso 1 1 calc R U . . .
C47 C 0.1473(2) 0.3788(2) 0.3655(5) 0.0515(14) Uani 1 1 d . . . . .
H55 H 0.155904 0.354205 0.302291 0.062 Uiso 1 1 calc R U . . .
C48 C 0.1683(2) 0.3753(2) 0.4913(5) 0.0487(13) Uani 1 1 d . . . . .
H56 H 0.193452 0.348103 0.527317 0.058 Uiso 1 1 calc R U . . .
C49 C 0.16764(17) 0.60126(18) 0.4904(4) 0.0306(9) Uani 1 1 d . . . . .
C50 C 0.19152(17) 0.64284(18) 0.5770(4) 0.0302(9) Uani 1 1 d . . . . .
H57 H 0.224847 0.636087 0.614104 0.036 Uiso 1 1 calc R U . . .
C51 C 0.16697(17) 0.69442(18) 0.6099(4) 0.0293(9) Uani 1 1 d . . . . .
C52 C 0.11713(17) 0.70089(19) 0.5602(4) 0.0315(10) Uani 1 1 d . . . . .
H58 H 0.099926 0.734733 0.584197 0.038 Uiso 1 1 calc R U . . .
C53 C 0.09142(17) 0.6594(2) 0.4760(4) 0.0339(10) Uani 1 1 d . . . . .
C54 C 0.11800(17) 0.61009(19) 0.4410(4) 0.0320(10) Uani 1 1 d . . . . .
H59 H 0.101720 0.582072 0.382071 0.038 Uiso 1 1 calc R U . . .
C55 C 0.19487(18) 0.7422(2) 0.6991(4) 0.0352(11) Uani 1 1 d . . . . .
C56 C 0.1927(4) 0.7239(3) 0.8304(5) 0.108(4) Uani 1 1 d . . . . .
H60 H 0.206790 0.683372 0.846611 0.162 Uiso 1 1 calc R U . . .
H61 H 0.211576 0.752978 0.887415 0.162 Uiso 1 1 calc R U . . .
H62 H 0.158441 0.723738 0.841809 0.162 Uiso 1 1 calc R U . . .
C57 C 0.1730(2) 0.8048(2) 0.6766(6) 0.0583(16) Uani 1 1 d . . . . .
H63 H 0.174044 0.817352 0.592195 0.087 Uiso 1 1 calc R U . . .
H64 H 0.138771 0.804264 0.688733 0.087 Uiso 1 1 calc R U . . .
H65 H 0.191906 0.833504 0.734339 0.087 Uiso 1 1 calc R U . . .
C58 C 0.2484(2) 0.7467(4) 0.6840(8) 0.099(3) Uani 1 1 d . . . . .
H66 H 0.264012 0.706891 0.697870 0.148 Uiso 1 1 calc R U . . .
H67 H 0.249846 0.760548 0.600599 0.148 Uiso 1 1 calc R U . . .
H68 H 0.265676 0.775722 0.743795 0.148 Uiso 1 1 calc R U . . .
C59 C 0.03662(17) 0.6673(2) 0.4190(4) 0.0373(11) Uani 1 1 d . . . . .
C60 C 0.0113(2) 0.7148(3) 0.4855(6) 0.0660(19) Uani 1 1 d . . . . .
H69 H 0.028763 0.753459 0.485960 0.099 Uiso 1 1 calc R U . . .
H70 H -0.022750 0.719808 0.443024 0.099 Uiso 1 1 calc R U . . .
H71 H 0.011750 0.701661 0.570247 0.099 Uiso 1 1 calc R U . . .
C61 C 0.0090(2) 0.6079(3) 0.4196(7) 0.0702(19) Uani 1 1 d . . . . .
H72 H 0.024764 0.576784 0.377079 0.105 Uiso 1 1 calc R U . . .
H73 H 0.009370 0.595237 0.504619 0.105 Uiso 1 1 calc R U . . .
H74 H -0.025129 0.613384 0.377396 0.105 Uiso 1 1 calc R U . . .
C62 C 0.0326(2) 0.6886(3) 0.2855(5) 0.0672(18) Uani 1 1 d . . . . .
H75 H 0.050364 0.726900 0.283942 0.101 Uiso 1 1 calc R U . . .
H76 H 0.047015 0.657932 0.238667 0.101 Uiso 1 1 calc R U . . .
H77 H -0.002049 0.694465 0.248623 0.101 Uiso 1 1 calc R U . . .
C63 C 0.29432(18) 0.4331(2) 0.4419(4) 0.0329(10) Uani 1 1 d . . . . .
C64 C 0.33852(18) 0.4502(2) 0.5172(4) 0.0353(10) Uani 1 1 d . . . . .
H78 H 0.341296 0.489129 0.554229 0.042 Uiso 1 1 calc R U . . .
C65 C 0.37907(18) 0.4101(2) 0.5389(4) 0.0339(10) Uani 1 1 d . . . . .
C66 C 0.37376(18) 0.3541(2) 0.4809(4) 0.0352(10) Uani 1 1 d . . . . .
H79 H 0.400784 0.326879 0.495016 0.042 Uiso 1 1 calc R U . . .
C67 C 0.33071(18) 0.33584(19) 0.4030(4) 0.0340(10) Uani 1 1 d . . . . .
C68 C 0.29097(18) 0.37582(19) 0.3850(4) 0.0343(10) Uani 1 1 d . . . . .
H80 H 0.261089 0.364172 0.333407 0.041 Uiso 1 1 calc R U . . .
C69 C 0.42787(19) 0.4294(2) 0.6197(4) 0.0394(11) Uani 1 1 d . . . . .
C70 C 0.4322(4) 0.4940(4) 0.6787(10) 0.050(3) Uani 0.547(8) 1 d . . P B 1
H81 H 0.465275 0.499482 0.727247 0.075 Uiso 0.547(8) 1 calc R U P B 1
H82 H 0.426172 0.524676 0.613665 0.075 Uiso 0.547(8) 1 calc R U P B 1
H83 H 0.407851 0.498364 0.732231 0.075 Uiso 0.547(8) 1 calc R U P B 1
C71 C 0.4452(4) 0.3854(5) 0.7316(11) 0.060(3) Uani 0.547(8) 1 d . . P B 1
H84 H 0.476351 0.399894 0.779520 0.089 Uiso 0.547(8) 1 calc R U P B 1
H85 H 0.420226 0.384309 0.783952 0.089 Uiso 0.547(8) 1 calc R U P B 1
H86 H 0.449721 0.344522 0.700786 0.089 Uiso 0.547(8) 1 calc R U P B 1
C72 C 0.4715(4) 0.4281(6) 0.5425(11) 0.067(4) Uani 0.547(8) 1 d . . P B 1
H87 H 0.502258 0.440439 0.595509 0.100 Uiso 0.547(8) 1 calc R U P B 1
H88 H 0.475031 0.386914 0.512088 0.100 Uiso 0.547(8) 1 calc R U P B 1
H89 H 0.463841 0.455995 0.472853 0.100 Uiso 0.547(8) 1 calc R U P B 1
C73 C 0.32754(19) 0.2739(2) 0.3380(5) 0.0410(12) Uani 1 1 d . . . . .
C74 C 0.2763(4) 0.2591(4) 0.2457(8) 0.039(3) Uani 0.502(8) 1 d . . P C 1
H90 H 0.265972 0.294646 0.194251 0.058 Uiso 0.502(8) 1 calc R U P C 1
H91 H 0.281039 0.224689 0.193243 0.058 Uiso 0.502(8) 1 calc R U P C 1
H92 H 0.250978 0.249160 0.293742 0.058 Uiso 0.502(8) 1 calc R U P C 1
C75 C 0.3658(4) 0.2779(4) 0.2375(8) 0.038(3) Uani 0.502(8) 1 d . . P C 1
H93 H 0.358081 0.313951 0.185832 0.058 Uiso 0.502(8) 1 calc R U P C 1
H94 H 0.399795 0.280590 0.282234 0.058 Uiso 0.502(8) 1 calc R U P C 1
H95 H 0.362070 0.241637 0.185713 0.058 Uiso 0.502(8) 1 calc R U P C 1
C76 C 0.3410(4) 0.2194(4) 0.4120(9) 0.037(2) Uani 0.502(8) 1 d . . P C 1
H96 H 0.337207 0.183759 0.358417 0.055 Uiso 0.502(8) 1 calc R U P C 1
H97 H 0.375310 0.222587 0.454256 0.055 Uiso 0.502(8) 1 calc R U P C 1
H98 H 0.319597 0.215496 0.472907 0.055 Uiso 0.502(8) 1 calc R U P C 1
C77 C 0.5161(4) 0.6127(5) 0.9035(11) 0.046(3) Uani 0.465(8) 1 d . . P A 2
H99 H 0.548959 0.625729 0.944114 0.069 Uiso 0.465(8) 1 calc R U P A 2
H100 H 0.499755 0.591867 0.962994 0.069 Uiso 0.465(8) 1 calc R U P A 2
H101 H 0.519107 0.584948 0.836036 0.069 Uiso 0.465(8) 1 calc R U P A 2
C78 C 0.5225(4) 0.7027(6) 0.7729(10) 0.049(3) Uani 0.465(8) 1 d . . P A 2
H102 H 0.504133 0.738640 0.738517 0.074 Uiso 0.465(8) 1 calc R U P A 2
H103 H 0.553296 0.715268 0.825377 0.074 Uiso 0.465(8) 1 calc R U P A 2
H104 H 0.529732 0.677288 0.705871 0.074 Uiso 0.465(8) 1 calc R U P A 2
C79 C 0.4897(4) 0.7137(5) 0.9685(9) 0.043(3) Uani 0.465(8) 1 d . . P A 2
H105 H 0.470398 0.749311 0.936291 0.065 Uiso 0.465(8) 1 calc R U P A 2
H106 H 0.475740 0.695791 1.035371 0.065 Uiso 0.465(8) 1 calc R U P A 2
H107 H 0.523797 0.725937 0.999644 0.065 Uiso 0.465(8) 1 calc R U P A 2
C80 C 0.4133(4) 0.4469(5) 0.7420(9) 0.040(3) Uani 0.453(8) 1 d . . P B 2
H108 H 0.390256 0.480979 0.728985 0.061 Uiso 0.453(8) 1 calc R U P B 2
H109 H 0.397640 0.412240 0.774531 0.061 Uiso 0.453(8) 1 calc R U P B 2
H110 H 0.442749 0.458687 0.800879 0.061 Uiso 0.453(8) 1 calc R U P B 2
C81 C 0.4626(4) 0.3782(6) 0.6325(13) 0.055(4) Uani 0.453(8) 1 d . . P B 2
H111 H 0.449626 0.344753 0.675148 0.083 Uiso 0.453(8) 1 calc R U P B 2
H112 H 0.467018 0.364719 0.550875 0.083 Uiso 0.453(8) 1 calc R U P B 2
H113 H 0.494375 0.391153 0.680076 0.083 Uiso 0.453(8) 1 calc R U P B 2
C82 C 0.4434(5) 0.4833(6) 0.5562(11) 0.054(4) Uani 0.453(8) 1 d . . P B 2
H114 H 0.418382 0.514992 0.551562 0.080 Uiso 0.453(8) 1 calc R U P B 2
H115 H 0.474765 0.498410 0.602141 0.080 Uiso 0.453(8) 1 calc R U P B 2
H116 H 0.447408 0.471975 0.472939 0.080 Uiso 0.453(8) 1 calc R U P B 2
C83 C 0.2829(4) 0.2436(4) 0.3942(9) 0.038(2) Uani 0.498(8) 1 d . . P C 2
H117 H 0.292739 0.239568 0.483487 0.057 Uiso 0.498(8) 1 calc R U P C 2
H118 H 0.253702 0.269498 0.375360 0.057 Uiso 0.498(8) 1 calc R U P C 2
H119 H 0.275318 0.203529 0.357568 0.057 Uiso 0.498(8) 1 calc R U P C 2
C84 C 0.3179(4) 0.2817(4) 0.2140(8) 0.038(3) Uani 0.498(8) 1 d . . P C 2
H120 H 0.315925 0.242139 0.173434 0.058 Uiso 0.498(8) 1 calc R U P C 2
H121 H 0.286504 0.303055 0.190143 0.058 Uiso 0.498(8) 1 calc R U P C 2
H122 H 0.344219 0.305678 0.189117 0.058 Uiso 0.498(8) 1 calc R U P C 2
C85 C 0.3720(4) 0.2339(4) 0.3919(9) 0.038(3) Uani 0.498(8) 1 d . . P C 2
H123 H 0.375133 0.231801 0.481405 0.058 Uiso 0.498(8) 1 calc R U P C 2
H124 H 0.367191 0.193052 0.357132 0.058 Uiso 0.498(8) 1 calc R U P C 2
H125 H 0.402031 0.251454 0.371285 0.058 Uiso 0.498(8) 1 calc R U P C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 C39 1.949(4) . ?
Al1 C1 1.958(5) . ?
Al1 Cl1 2.1293(17) . ?
C1 C5 1.450(7) . ?
C1 C2 1.471(6) . ?
C1 Fe1 2.095(4) . ?
C2 C3 1.428(7) . ?
C2 C11 1.480(7) . ?
C2 Fe1 2.064(5) . ?
C3 C4 1.419(7) . ?
C3 Fe1 2.053(5) . ?
C4 C5 1.442(6) . ?
C4 Fe1 2.041(5) . ?
C5 C25 1.488(7) . ?
C5 Fe1 2.066(4) . ?
Fe1 C9 2.053(6) . ?
Fe1 C8 2.058(6) . ?
Fe1 C10 2.059(5) . ?
Fe1 C7 2.071(5) . ?
Fe1 C6 2.077(6) . ?
C6 C10 1.397(10) . ?
C6 C7 1.425(9) . ?
C7 C8 1.430(9) . ?
C8 C9 1.415(7) . ?
C9 C10 1.455(10) . ?
C11 C16 1.392(7) . ?
C11 C12 1.415(7) . ?
C12 C13 1.396(8) . ?
C13 C14 1.391(7) . ?
C13 C17 1.560(7) . ?
C14 C15 1.406(7) . ?
C15 C16 1.393(7) . ?
C15 C21 1.540(7) . ?
C17 C18 1.535(8) . ?
C17 C19 1.539(8) . ?
C17 C20 1.548(7) . ?
C21 C23 1.528(9) . ?
C21 C22 1.539(9) . ?
C21 C24 1.543(8) . ?
C25 C30 1.394(7) . ?
C25 C26 1.409(6) . ?
C26 C27 1.403(6) . ?
C27 C28 1.396(7) . ?
C27 C31 1.541(6) . ?
C28 C29 1.396(6) . ?
C29 C30 1.405(7) . ?
C29 C35 1.546(7) . ?
C31 C34 1.534(6) . ?
C31 C32 1.538(7) . ?
C31 C33 1.539(6) . ?
C35 C36 1.337(10) . ?
C35 C77 1.395(12) . ?
C35 C38 1.602(11) . ?
C35 C37 1.613(12) . ?
C35 C79 1.662(11) . ?
C35 C78 1.682(12) . ?
C39 C43 1.454(6) . ?
C39 C40 1.463(6) . ?
C39 Fe2 2.091(5) . ?
C40 C41 1.441(6) . ?
C40 C49 1.493(6) . ?
C40 Fe2 2.055(4) . ?
C41 C42 1.425(6) . ?
C41 Fe2 2.054(4) . ?
C42 C43 1.442(6) . ?
C42 Fe2 2.067(5) . ?
C43 C63 1.481(6) . ?
C43 Fe2 2.068(5) . ?
Fe2 C45 2.045(5) . ?
Fe2 C46 2.054(6) . ?
Fe2 C44 2.060(5) . ?
Fe2 C47 2.061(5) . ?
Fe2 C48 2.068(5) . ?
C44 C48 1.426(7) . ?
C44 C45 1.427(8) . ?
C45 C46 1.417(8) . ?
C46 C47 1.422(7) . ?
C47 C48 1.409(7) . ?
C49 C54 1.396(6) . ?
C49 C50 1.402(6) . ?
C50 C51 1.408(6) . ?
C51 C52 1.395(6) . ?
C51 C55 1.550(6) . ?
C52 C53 1.403(6) . ?
C53 C54 1.409(6) . ?
C53 C59 1.542(6) . ?
C55 C57 1.513(6) . ?
C55 C56 1.519(7) . ?
C55 C58 1.524(8) . ?
C59 C61 1.519(7) . ?
C59 C60 1.523(7) . ?
C59 C62 1.535(7) . ?
C63 C64 1.400(7) . ?
C63 C68 1.407(6) . ?
C64 C65 1.414(6) . ?
C65 C66 1.388(6) . ?
C65 C69 1.536(7) . ?
C66 C67 1.396(7) . ?
C67 C68 1.396(6) . ?
C67 C73 1.540(6) . ?
C69 C81 1.474(12) . ?
C69 C82 1.485(12) . ?
C69 C80 1.532(11) . ?
C69 C70 1.565(9) . ?
C69 C71 1.578(11) . ?
C69 C72 1.601(11) . ?
C73 C84 1.360(10) . ?
C73 C76 1.465(10) . ?
C73 C85 1.544(10) . ?
C73 C74 1.621(11) . ?
C73 C83 1.626(10) . ?
C73 C75 1.673(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C39 Al1 C1 130.92(19) . . ?
C39 Al1 Cl1 114.94(14) . . ?
C1 Al1 Cl1 114.14(14) . . ?
C5 C1 C2 106.8(4) . . ?
C5 C1 Al1 132.2(3) . . ?
C2 C1 Al1 121.0(4) . . ?
C5 C1 Fe1 68.6(2) . . ?
C2 C1 Fe1 68.2(3) . . ?
Al1 C1 Fe1 126.7(2) . . ?
C3 C2 C1 107.6(4) . . ?
C3 C2 C11 125.2(4) . . ?
C1 C2 C11 126.1(4) . . ?
C3 C2 Fe1 69.3(3) . . ?
C1 C2 Fe1 70.4(3) . . ?
C11 C2 Fe1 135.2(3) . . ?
C4 C3 C2 109.2(4) . . ?
C4 C3 Fe1 69.3(3) . . ?
C2 C3 Fe1 70.1(3) . . ?
C3 C4 C5 108.4(5) . . ?
C3 C4 Fe1 70.2(3) . . ?
C5 C4 Fe1 70.4(3) . . ?
C4 C5 C1 108.1(4) . . ?
C4 C5 C25 124.0(5) . . ?
C1 C5 C25 127.9(4) . . ?
C4 C5 Fe1 68.5(2) . . ?
C1 C5 Fe1 70.7(2) . . ?
C25 C5 Fe1 127.9(3) . . ?
C4 Fe1 C9 120.6(3) . . ?
C4 Fe1 C3 40.56(19) . . ?
C9 Fe1 C3 156.4(2) . . ?
C4 Fe1 C8 103.7(2) . . ?
C9 Fe1 C8 40.3(2) . . ?
C3 Fe1 C8 120.6(2) . . ?
C4 Fe1 C10 160.0(3) . . ?
C9 Fe1 C10 41.4(3) . . ?
C3 Fe1 C10 159.4(3) . . ?
C8 Fe1 C10 68.0(2) . . ?
C4 Fe1 C2 68.9(2) . . ?
C9 Fe1 C2 161.30(19) . . ?
C3 Fe1 C2 40.60(19) . . ?
C8 Fe1 C2 157.9(2) . . ?
C10 Fe1 C2 125.4(2) . . ?
C4 Fe1 C5 41.11(17) . . ?
C9 Fe1 C5 106.5(2) . . ?
C3 Fe1 C5 68.57(18) . . ?
C8 Fe1 C5 119.7(2) . . ?
C10 Fe1 C5 125.8(2) . . ?
C2 Fe1 C5 69.16(19) . . ?
C4 Fe1 C7 118.8(2) . . ?
C9 Fe1 C7 68.3(3) . . ?
C3 Fe1 C7 105.9(2) . . ?
C8 Fe1 C7 40.5(3) . . ?
C10 Fe1 C7 67.5(2) . . ?
C2 Fe1 C7 123.5(3) . . ?
C5 Fe1 C7 154.9(2) . . ?
C4 Fe1 C6 156.0(2) . . ?
C9 Fe1 C6 68.1(3) . . ?
C3 Fe1 C6 123.0(3) . . ?
C8 Fe1 C6 67.6(3) . . ?
C10 Fe1 C6 39.5(3) . . ?
C2 Fe1 C6 110.3(3) . . ?
C5 Fe1 C6 162.7(2) . . ?
C7 Fe1 C6 40.2(2) . . ?
C4 Fe1 C1 68.92(19) . . ?
C9 Fe1 C1 123.63(19) . . ?
C3 Fe1 C1 68.65(18) . . ?
C8 Fe1 C1 157.1(2) . . ?
C10 Fe1 C1 111.3(2) . . ?
C2 Fe1 C1 41.41(17) . . ?
C5 Fe1 C1 40.77(19) . . ?
C7 Fe1 C1 162.0(3) . . ?
C6 Fe1 C1 127.4(2) . . ?
C10 C6 C7 108.7(7) . . ?
C10 C6 Fe1 69.5(3) . . ?
C7 C6 Fe1 69.7(3) . . ?
C6 C7 C8 107.4(6) . . ?
C6 C7 Fe1 70.2(3) . . ?
C8 C7 Fe1 69.3(3) . . ?
C9 C8 C7 108.8(6) . . ?
C9 C8 Fe1 69.6(3) . . ?
C7 C8 Fe1 70.2(3) . . ?
C8 C9 C10 106.7(6) . . ?
C8 C9 Fe1 70.1(3) . . ?
C10 C9 Fe1 69.5(3) . . ?
C6 C10 C9 108.4(5) . . ?
C6 C10 Fe1 71.0(3) . . ?
C9 C10 Fe1 69.0(3) . . ?
C16 C11 C12 117.8(5) . . ?
C16 C11 C2 118.1(4) . . ?
C12 C11 C2 124.1(5) . . ?
C13 C12 C11 121.6(5) . . ?
C14 C13 C12 118.0(5) . . ?
C14 C13 C17 121.1(5) . . ?
C12 C13 C17 120.8(5) . . ?
C13 C14 C15 122.7(5) . . ?
C16 C15 C14 117.3(5) . . ?
C16 C15 C21 121.6(5) . . ?
C14 C15 C21 121.1(5) . . ?
C11 C16 C15 122.6(5) . . ?
C18 C17 C19 108.4(5) . . ?
C18 C17 C20 108.6(5) . . ?
C19 C17 C20 108.4(5) . . ?
C18 C17 C13 110.9(5) . . ?
C19 C17 C13 111.5(4) . . ?
C20 C17 C13 108.9(4) . . ?
C23 C21 C22 109.9(6) . . ?
C23 C21 C15 109.5(5) . . ?
C22 C21 C15 107.4(5) . . ?
C23 C21 C24 108.8(6) . . ?
C22 C21 C24 108.3(6) . . ?
C15 C21 C24 112.8(5) . . ?
C30 C25 C26 118.5(4) . . ?
C30 C25 C5 121.3(4) . . ?
C26 C25 C5 120.1(4) . . ?
C27 C26 C25 121.5(4) . . ?
C28 C27 C26 117.4(4) . . ?
C28 C27 C31 120.1(4) . . ?
C26 C27 C31 122.4(4) . . ?
C27 C28 C29 123.4(5) . . ?
C28 C29 C30 117.1(5) . . ?
C28 C29 C35 121.4(5) . . ?
C30 C29 C35 121.5(4) . . ?
C25 C30 C29 122.1(4) . . ?
C34 C31 C32 107.7(4) . . ?
C34 C31 C33 109.2(4) . . ?
C32 C31 C33 108.8(4) . . ?
C34 C31 C27 111.4(4) . . ?
C32 C31 C27 112.2(4) . . ?
C33 C31 C27 107.5(4) . . ?
C36 C35 C29 109.2(6) . . ?
C77 C35 C29 114.7(7) . . ?
C36 C35 C38 116.0(7) . . ?
C29 C35 C38 108.6(6) . . ?
C36 C35 C37 116.6(7) . . ?
C29 C35 C37 104.1(5) . . ?
C38 C35 C37 101.6(7) . . ?
C77 C35 C79 109.1(7) . . ?
C29 C35 C79 112.5(5) . . ?
C77 C35 C78 107.2(8) . . ?
C29 C35 C78 114.7(5) . . ?
C79 C35 C78 97.1(7) . . ?
C43 C39 C40 106.3(4) . . ?
C43 C39 Al1 117.6(3) . . ?
C40 C39 Al1 133.6(3) . . ?
C43 C39 Fe2 68.7(3) . . ?
C40 C39 Fe2 68.0(3) . . ?
Al1 C39 Fe2 113.9(2) . . ?
C41 C40 C39 108.2(4) . . ?
C41 C40 C49 122.2(4) . . ?
C39 C40 C49 129.5(4) . . ?
C41 C40 Fe2 69.4(2) . . ?
C39 C40 Fe2 70.7(2) . . ?
C49 C40 Fe2 128.7(3) . . ?
C42 C41 C40 108.7(4) . . ?
C42 C41 Fe2 70.3(2) . . ?
C40 C41 Fe2 69.5(2) . . ?
C41 C42 C43 108.1(4) . . ?
C41 C42 Fe2 69.3(3) . . ?
C43 C42 Fe2 69.6(3) . . ?
C42 C43 C39 108.8(4) . . ?
C42 C43 C63 124.3(4) . . ?
C39 C43 C63 126.6(4) . . ?
C42 C43 Fe2 69.6(3) . . ?
C39 C43 Fe2 70.4(3) . . ?
C63 C43 Fe2 131.1(3) . . ?
C45 Fe2 C41 116.6(2) . . ?
C45 Fe2 C46 40.4(2) . . ?
C41 Fe2 C46 105.9(2) . . ?
C45 Fe2 C40 107.3(2) . . ?
C41 Fe2 C40 41.06(16) . . ?
C46 Fe2 C40 126.6(2) . . ?
C45 Fe2 C44 40.7(2) . . ?
C41 Fe2 C44 151.33(19) . . ?
C46 Fe2 C44 68.2(2) . . ?
C40 Fe2 C44 118.61(19) . . ?
C45 Fe2 C47 67.7(2) . . ?
C41 Fe2 C47 127.00(19) . . ?
C46 Fe2 C47 40.4(2) . . ?
C40 Fe2 C47 164.9(2) . . ?
C44 Fe2 C47 67.6(2) . . ?
C45 Fe2 C42 149.6(2) . . ?
C41 Fe2 C42 40.46(16) . . ?
C46 Fe2 C42 116.3(2) . . ?
C40 Fe2 C42 68.79(17) . . ?
C44 Fe2 C42 167.8(2) . . ?
C47 Fe2 C42 107.8(2) . . ?
C45 Fe2 C48 68.0(2) . . ?
C41 Fe2 C48 165.36(19) . . ?
C46 Fe2 C48 67.9(2) . . ?
C40 Fe2 C48 153.20(19) . . ?
C44 Fe2 C48 40.4(2) . . ?
C47 Fe2 C48 39.9(2) . . ?
C42 Fe2 C48 129.00(19) . . ?
C45 Fe2 C43 168.1(2) . . ?
C41 Fe2 C43 68.52(18) . . ?
C46 Fe2 C43 150.8(2) . . ?
C40 Fe2 C43 68.95(17) . . ?
C44 Fe2 C43 130.3(2) . . ?
C47 Fe2 C43 118.8(2) . . ?
C42 Fe2 C43 40.80(17) . . ?
C48 Fe2 C43 110.0(2) . . ?
C45 Fe2 C39 129.0(2) . . ?
C41 Fe2 C39 69.13(17) . . ?
C46 Fe2 C39 166.1(2) . . ?
C40 Fe2 C39 41.31(16) . . ?
C44 Fe2 C39 109.5(2) . . ?
C47 Fe2 C39 152.7(2) . . ?
C42 Fe2 C39 68.94(18) . . ?
C48 Fe2 C39 120.0(2) . . ?
C43 Fe2 C39 40.91(16) . . ?
C48 C44 C45 107.4(5) . . ?
C48 C44 Fe2 70.1(3) . . ?
C45 C44 Fe2 69.1(3) . . ?
C46 C45 C44 108.4(5) . . ?
C46 C45 Fe2 70.1(3) . . ?
C44 C45 Fe2 70.2(3) . . ?
C45 C46 C47 107.4(5) . . ?
C45 C46 Fe2 69.4(3) . . ?
C47 C46 Fe2 70.0(3) . . ?
C48 C47 C46 108.8(5) . . ?
C48 C47 Fe2 70.3(3) . . ?
C46 C47 Fe2 69.5(3) . . ?
C47 C48 C44 108.0(5) . . ?
C47 C48 Fe2 69.8(3) . . ?
C44 C48 Fe2 69.5(3) . . ?
C54 C49 C50 118.9(4) . . ?
C54 C49 C40 120.6(4) . . ?
C50 C49 C40 120.3(4) . . ?
C49 C50 C51 121.2(4) . . ?
C52 C51 C50 118.0(4) . . ?
C52 C51 C55 121.5(4) . . ?
C50 C51 C55 120.5(4) . . ?
C51 C52 C53 122.7(4) . . ?
C52 C53 C54 117.4(4) . . ?
C52 C53 C59 122.6(4) . . ?
C54 C53 C59 119.9(4) . . ?
C49 C54 C53 121.7(4) . . ?
C57 C55 C56 108.3(5) . . ?
C57 C55 C58 106.8(5) . . ?
C56 C55 C58 109.4(6) . . ?
C57 C55 C51 112.3(4) . . ?
C56 C55 C51 109.1(4) . . ?
C58 C55 C51 110.8(4) . . ?
C61 C59 C60 108.4(5) . . ?
C61 C59 C62 108.7(5) . . ?
C60 C59 C62 107.2(5) . . ?
C61 C59 C53 111.1(4) . . ?
C60 C59 C53 112.6(4) . . ?
C62 C59 C53 108.7(4) . . ?
C64 C63 C68 119.2(4) . . ?
C64 C63 C43 120.3(4) . . ?
C68 C63 C43 120.5(4) . . ?
C63 C64 C65 120.8(4) . . ?
C66 C65 C64 117.7(4) . . ?
C66 C65 C69 121.5(4) . . ?
C64 C65 C69 120.8(4) . . ?
C65 C66 C67 123.3(4) . . ?
C68 C67 C66 117.8(4) . . ?
C68 C67 C73 121.3(4) . . ?
C66 C67 C73 121.0(4) . . ?
C67 C68 C63 121.2(5) . . ?
C81 C69 C82 114.8(9) . . ?
C81 C69 C80 112.4(8) . . ?
C82 C69 C80 111.2(7) . . ?
C81 C69 C65 109.4(6) . . ?
C82 C69 C65 104.3(6) . . ?
C80 C69 C65 103.8(5) . . ?
C65 C69 C70 119.1(5) . . ?
C65 C69 C71 113.2(5) . . ?
C70 C69 C71 104.2(6) . . ?
C65 C69 C72 110.6(5) . . ?
C70 C69 C72 103.4(7) . . ?
C71 C69 C72 104.9(7) . . ?
C84 C73 C67 110.1(5) . . ?
C76 C73 C67 118.7(5) . . ?
C84 C73 C85 117.2(7) . . ?
C67 C73 C85 110.8(5) . . ?
C76 C73 C74 106.9(6) . . ?
C67 C73 C74 116.2(5) . . ?
C84 C73 C83 114.6(7) . . ?
C67 C73 C83 99.7(5) . . ?
C85 C73 C83 103.0(6) . . ?
C76 C73 C75 106.7(6) . . ?
C67 C73 C75 106.0(4) . . ?
C74 C73 C75 100.3(6) . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 1.7(5) . . . . ?
Al1 C1 C2 C3 -179.7(3) . . . . ?
Fe1 C1 C2 C3 59.6(3) . . . . ?
C5 C1 C2 C11 169.8(4) . . . . ?
Al1 C1 C2 C11 -11.6(6) . . . . ?
Fe1 C1 C2 C11 -132.3(5) . . . . ?
C5 C1 C2 Fe1 -57.9(3) . . . . ?
Al1 C1 C2 Fe1 120.7(3) . . . . ?
C1 C2 C3 C4 -1.9(5) . . . . ?
C11 C2 C3 C4 -170.2(4) . . . . ?
Fe1 C2 C3 C4 58.4(3) . . . . ?
C1 C2 C3 Fe1 -60.3(3) . . . . ?
C11 C2 C3 Fe1 131.5(5) . . . . ?
C2 C3 C4 C5 1.4(5) . . . . ?
Fe1 C3 C4 C5 60.3(3) . . . . ?
C2 C3 C4 Fe1 -58.9(3) . . . . ?
C3 C4 C5 C1 -0.3(5) . . . . ?
Fe1 C4 C5 C1 59.8(3) . . . . ?
C3 C4 C5 C25 177.8(4) . . . . ?
Fe1 C4 C5 C25 -122.0(4) . . . . ?
C3 C4 C5 Fe1 -60.1(3) . . . . ?
C2 C1 C5 C4 -0.9(5) . . . . ?
Al1 C1 C5 C4 -179.2(3) . . . . ?
Fe1 C1 C5 C4 -58.5(3) . . . . ?
C2 C1 C5 C25 -178.9(4) . . . . ?
Al1 C1 C5 C25 2.8(7) . . . . ?
Fe1 C1 C5 C25 123.5(5) . . . . ?
C2 C1 C5 Fe1 57.6(3) . . . . ?
Al1 C1 C5 Fe1 -120.7(4) . . . . ?
C10 C6 C7 C8 -0.7(7) . . . . ?
Fe1 C6 C7 C8 -59.5(4) . . . . ?
C10 C6 C7 Fe1 58.7(4) . . . . ?
C6 C7 C8 C9 0.9(6) . . . . ?
Fe1 C7 C8 C9 -59.1(4) . . . . ?
C6 C7 C8 Fe1 60.0(4) . . . . ?
C7 C8 C9 C10 -0.7(6) . . . . ?
Fe1 C8 C9 C10 -60.2(3) . . . . ?
C7 C8 C9 Fe1 59.5(4) . . . . ?
C7 C6 C10 C9 0.3(6) . . . . ?
Fe1 C6 C10 C9 59.1(4) . . . . ?
C7 C6 C10 Fe1 -58.8(4) . . . . ?
C8 C9 C10 C6 0.3(6) . . . . ?
Fe1 C9 C10 C6 -60.3(4) . . . . ?
C8 C9 C10 Fe1 60.6(4) . . . . ?
C3 C2 C11 C16 64.5(6) . . . . ?
C1 C2 C11 C16 -101.6(5) . . . . ?
Fe1 C2 C11 C16 160.0(4) . . . . ?
C3 C2 C11 C12 -116.7(5) . . . . ?
C1 C2 C11 C12 77.2(6) . . . . ?
Fe1 C2 C11 C12 -21.2(7) . . . . ?
C16 C11 C12 C13 -1.3(7) . . . . ?
C2 C11 C12 C13 179.9(4) . . . . ?
C11 C12 C13 C14 0.3(7) . . . . ?
C11 C12 C13 C17 -179.8(4) . . . . ?
C12 C13 C14 C15 1.2(7) . . . . ?
C17 C13 C14 C15 -178.7(4) . . . . ?
C13 C14 C15 C16 -1.7(7) . . . . ?
C13 C14 C15 C21 -179.7(5) . . . . ?
C12 C11 C16 C15 0.9(7) . . . . ?
C2 C11 C16 C15 179.7(4) . . . . ?
C14 C15 C16 C11 0.6(7) . . . . ?
C21 C15 C16 C11 178.6(5) . . . . ?
C14 C13 C17 C18 -148.3(5) . . . . ?
C12 C13 C17 C18 31.8(6) . . . . ?
C14 C13 C17 C19 -27.3(7) . . . . ?
C12 C13 C17 C19 152.8(5) . . . . ?
C14 C13 C17 C20 92.2(6) . . . . ?
C12 C13 C17 C20 -87.7(6) . . . . ?
C16 C15 C21 C23 135.4(6) . . . . ?
C14 C15 C21 C23 -46.6(7) . . . . ?
C16 C15 C21 C22 -105.2(6) . . . . ?
C14 C15 C21 C22 72.8(6) . . . . ?
C16 C15 C21 C24 14.1(8) . . . . ?
C14 C15 C21 C24 -168.0(5) . . . . ?
C4 C5 C25 C30 37.3(7) . . . . ?
C1 C5 C25 C30 -144.9(5) . . . . ?
Fe1 C5 C25 C30 -50.6(6) . . . . ?
C4 C5 C25 C26 -138.7(5) . . . . ?
C1 C5 C25 C26 39.1(7) . . . . ?
Fe1 C5 C25 C26 133.3(4) . . . . ?
C30 C25 C26 C27 -1.4(7) . . . . ?
C5 C25 C26 C27 174.8(4) . . . . ?
C25 C26 C27 C28 1.3(7) . . . . ?
C25 C26 C27 C31 -175.3(4) . . . . ?
C26 C27 C28 C29 -0.3(7) . . . . ?
C31 C27 C28 C29 176.3(5) . . . . ?
C27 C28 C29 C30 -0.6(8) . . . . ?
C27 C28 C29 C35 178.3(5) . . . . ?
C26 C25 C30 C29 0.4(7) . . . . ?
C5 C25 C30 C29 -175.7(5) . . . . ?
C28 C29 C30 C25 0.5(8) . . . . ?
C35 C29 C30 C25 -178.4(5) . . . . ?
C28 C27 C31 C34 48.5(6) . . . . ?
C26 C27 C31 C34 -135.0(5) . . . . ?
C28 C27 C31 C32 169.4(4) . . . . ?
C26 C27 C31 C32 -14.1(6) . . . . ?
C28 C27 C31 C33 -71.0(6) . . . . ?
C26 C27 C31 C33 105.5(5) . . . . ?
C28 C29 C35 C36 59.0(8) . . . . ?
C30 C29 C35 C36 -122.2(7) . . . . ?
C28 C29 C35 C77 -111.3(8) . . . . ?
C30 C29 C35 C77 67.5(9) . . . . ?
C28 C29 C35 C38 -173.7(7) . . . . ?
C30 C29 C35 C38 5.2(9) . . . . ?
C28 C29 C35 C37 -66.1(8) . . . . ?
C30 C29 C35 C37 112.8(7) . . . . ?
C28 C29 C35 C79 123.3(7) . . . . ?
C30 C29 C35 C79 -57.9(8) . . . . ?
C28 C29 C35 C78 13.5(9) . . . . ?
C30 C29 C35 C78 -167.7(7) . . . . ?
C43 C39 C40 C41 -1.3(5) . . . . ?
Al1 C39 C40 C41 -162.2(4) . . . . ?
Fe2 C39 C40 C41 -59.5(3) . . . . ?
C43 C39 C40 C49 -177.0(4) . . . . ?
Al1 C39 C40 C49 22.1(8) . . . . ?
Fe2 C39 C40 C49 124.8(5) . . . . ?
C43 C39 C40 Fe2 58.3(3) . . . . ?
Al1 C39 C40 Fe2 -102.6(4) . . . . ?
C39 C40 C41 C42 0.8(5) . . . . ?
C49 C40 C41 C42 176.8(4) . . . . ?
Fe2 C40 C41 C42 -59.5(3) . . . . ?
C39 C40 C41 Fe2 60.3(3) . . . . ?
C49 C40 C41 Fe2 -123.6(4) . . . . ?
C40 C41 C42 C43 0.1(5) . . . . ?
Fe2 C41 C42 C43 -59.0(3) . . . . ?
C40 C41 C42 Fe2 59.1(3) . . . . ?
C41 C42 C43 C39 -0.9(5) . . . . ?
Fe2 C42 C43 C39 -59.7(3) . . . . ?
C41 C42 C43 C63 -174.7(4) . . . . ?
Fe2 C42 C43 C63 126.5(5) . . . . ?
C41 C42 C43 Fe2 58.8(3) . . . . ?
C40 C39 C43 C42 1.3(5) . . . . ?
Al1 C39 C43 C42 165.8(3) . . . . ?
Fe2 C39 C43 C42 59.2(3) . . . . ?
C40 C39 C43 C63 175.0(4) . . . . ?
Al1 C39 C43 C63 -20.5(7) . . . . ?
Fe2 C39 C43 C63 -127.2(5) . . . . ?
C40 C39 C43 Fe2 -57.8(3) . . . . ?
Al1 C39 C43 Fe2 106.7(3) . . . . ?
C48 C44 C45 C46 0.1(6) . . . . ?
Fe2 C44 C45 C46 60.0(4) . . . . ?
C48 C44 C45 Fe2 -59.9(4) . . . . ?
C44 C45 C46 C47 0.0(6) . . . . ?
Fe2 C45 C46 C47 60.0(4) . . . . ?
C44 C45 C46 Fe2 -60.0(4) . . . . ?
C45 C46 C47 C48 0.0(6) . . . . ?
Fe2 C46 C47 C48 59.6(4) . . . . ?
C45 C46 C47 Fe2 -59.6(4) . . . . ?
C46 C47 C48 C44 0.1(6) . . . . ?
Fe2 C47 C48 C44 59.2(4) . . . . ?
C46 C47 C48 Fe2 -59.1(4) . . . . ?
C45 C44 C48 C47 -0.1(6) . . . . ?
Fe2 C44 C48 C47 -59.3(4) . . . . ?
C45 C44 C48 Fe2 59.3(4) . . . . ?
C41 C40 C49 C54 37.5(6) . . . . ?
C39 C40 C49 C54 -147.3(5) . . . . ?
Fe2 C40 C49 C54 -50.9(6) . . . . ?
C41 C40 C49 C50 -137.6(4) . . . . ?
C39 C40 C49 C50 37.6(7) . . . . ?
Fe2 C40 C49 C50 133.9(4) . . . . ?
C54 C49 C50 C51 -3.1(6) . . . . ?
C40 C49 C50 C51 172.1(4) . . . . ?
C49 C50 C51 C52 4.3(6) . . . . ?
C49 C50 C51 C55 -175.8(4) . . . . ?
C50 C51 C52 C53 -2.4(6) . . . . ?
C55 C51 C52 C53 177.8(4) . . . . ?
C51 C52 C53 C54 -0.7(6) . . . . ?
C51 C52 C53 C59 -178.7(4) . . . . ?
C50 C49 C54 C53 -0.2(6) . . . . ?
C40 C49 C54 C53 -175.4(4) . . . . ?
C52 C53 C54 C49 2.0(6) . . . . ?
C59 C53 C54 C49 -179.9(4) . . . . ?
C52 C51 C55 C57 -28.4(6) . . . . ?
C50 C51 C55 C57 151.8(4) . . . . ?
C52 C51 C55 C56 91.8(6) . . . . ?
C50 C51 C55 C56 -88.1(6) . . . . ?
C52 C51 C55 C58 -147.8(5) . . . . ?
C50 C51 C55 C58 32.4(6) . . . . ?
C52 C53 C59 C61 -135.6(5) . . . . ?
C54 C53 C59 C61 46.5(6) . . . . ?
C52 C53 C59 C60 -13.8(7) . . . . ?
C54 C53 C59 C60 168.3(5) . . . . ?
C52 C53 C59 C62 104.9(5) . . . . ?
C54 C53 C59 C62 -73.1(6) . . . . ?
C42 C43 C63 C64 133.8(5) . . . . ?
C39 C43 C63 C64 -38.9(7) . . . . ?
Fe2 C43 C63 C64 -134.2(4) . . . . ?
C42 C43 C63 C68 -45.2(7) . . . . ?
C39 C43 C63 C68 142.0(5) . . . . ?
Fe2 C43 C63 C68 46.7(6) . . . . ?
C68 C63 C64 C65 -1.6(6) . . . . ?
C43 C63 C64 C65 179.4(4) . . . . ?
C63 C64 C65 C66 1.3(6) . . . . ?
C63 C64 C65 C69 178.9(4) . . . . ?
C64 C65 C66 C67 0.1(7) . . . . ?
C69 C65 C66 C67 -177.4(4) . . . . ?
C65 C66 C67 C68 -1.2(6) . . . . ?
C65 C66 C67 C73 178.0(4) . . . . ?
C66 C67 C68 C63 1.0(6) . . . . ?
C73 C67 C68 C63 -178.3(4) . . . . ?
C64 C63 C68 C67 0.4(6) . . . . ?
C43 C63 C68 C67 179.5(4) . . . . ?
C66 C65 C69 C81 -5.7(9) . . . . ?
C64 C65 C69 C81 176.8(8) . . . . ?
C66 C65 C69 C82 117.5(7) . . . . ?
C64 C65 C69 C82 -60.0(7) . . . . ?
C66 C65 C69 C80 -125.9(6) . . . . ?
C64 C65 C69 C80 56.6(6) . . . . ?
C66 C65 C69 C70 177.8(6) . . . . ?
C64 C65 C69 C70 0.3(8) . . . . ?
C66 C65 C69 C71 -59.2(7) . . . . ?
C64 C65 C69 C71 123.3(6) . . . . ?
C66 C65 C69 C72 58.2(7) . . . . ?
C64 C65 C69 C72 -119.3(7) . . . . ?
C68 C67 C73 C84 59.6(8) . . . . ?
C66 C67 C73 C84 -119.6(7) . . . . ?
C68 C67 C73 C76 -128.1(7) . . . . ?
C66 C67 C73 C76 52.6(8) . . . . ?
C68 C67 C73 C85 -169.1(6) . . . . ?
C66 C67 C73 C85 11.7(8) . . . . ?
C68 C67 C73 C74 1.6(7) . . . . ?
C66 C67 C73 C74 -177.6(5) . . . . ?
C68 C67 C73 C83 -61.1(6) . . . . ?
C66 C67 C73 C83 119.7(5) . . . . ?
C68 C67 C73 C75 112.0(6) . . . . ?
C66 C67 C73 C75 -67.2(6) . . . . ?

_refine_diff_density_max         0.836
_refine_diff_density_min         -0.891
_refine_diff_density_rms         0.076

####################################################################### 
# 
# 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_4b
_audit_block_doi                 10.5517/ccdc.csd.cc2lm4m0
_database_code_depnum_ccdc_archive 'CCDC 2401682'
loop_
_audit_author_name
_audit_author_address
'Takahiro Sasamori'
;University of Tsukuba, JAPAN
Japan
;
_audit_update_record             
;
2024-11-11 deposited with the CCDC.	2025-01-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C76 H98 Al Br Fe2, 0.5(C6 H14)'
_chemical_formula_sum            'C79 H105 Al Br Fe2'
_chemical_formula_weight         1273.21

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   30.2977(8)
_cell_length_b                   11.2247(2)
_cell_length_c                   24.8238(6)
_cell_angle_alpha                90
_cell_angle_beta                 122.980(4)
_cell_angle_gamma                90
_cell_volume                     7081.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    49280
_cell_measurement_theta_min      1.9560
_cell_measurement_theta_max      28.7710

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_F_000             2716
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_rad          0.400
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    1.027
_shelx_estimated_absorpt_T_min   0.861
_shelx_estimated_absorpt_T_max   0.932
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_correction_T_min  0.861
_exptl_absorpt_correction_T_max  0.932
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Incoatec ImS'
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            61376
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.602
_diffrn_reflns_theta_max         28.702
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             17050
_reflns_number_gt                15314
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.861
_reflns_Friedel_fraction_max     0.907
_reflns_Friedel_fraction_full    0.999

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

_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT-2018/1 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Yadokari-XG 2011 (Wakita Nemoto et al., 2011)'
_computing_publication_material  'Yadokari-XG 2011 (Wakita Nemoto et al., 2011)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0356P)²+5.6977P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 6413 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.002(2)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         17050
_refine_ls_number_parameters     824
_refine_ls_number_restraints     73
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0345
_refine_ls_wR_factor_ref         0.0771
_refine_ls_wR_factor_gt          0.0744
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.31917(4) 0.36101(8) 0.29344(5) 0.0258(2) Uani 1 1 d . . . . .
Br1 Br 0.38050(2) 0.24964(3) 0.28881(2) 0.03674(9) Uani 1 1 d . . . . .
C1 C 0.34477(12) 0.5097(3) 0.33649(15) 0.0251(6) Uani 1 1 d . . . . .
C2 C 0.38920(13) 0.5721(3) 0.34382(15) 0.0288(7) Uani 1 1 d . . . . .
H1 H 0.420337 0.535967 0.351045 0.035 Uiso 1 1 calc R U . . .
C3 C 0.37911(15) 0.6959(3) 0.33855(16) 0.0373(9) Uani 1 1 d . . . . .
H2 H 0.402078 0.756761 0.341350 0.045 Uiso 1 1 calc R U . . .
C4 C 0.32903(15) 0.7135(3) 0.32840(15) 0.0344(8) Uani 1 1 d . . . . .
H3 H 0.312389 0.788072 0.323401 0.041 Uiso 1 1 calc R U . . .
C5 C 0.30795(12) 0.6000(3) 0.32700(14) 0.0276(6) Uani 1 1 d . . . . .
H4 H 0.274527 0.586047 0.320725 0.033 Uiso 1 1 calc R U . . .
Fe1 Fe 0.32341(2) 0.61010(4) 0.25561(2) 0.02120(9) Uani 1 1 d . . . . .
C6 C 0.30107(11) 0.7209(3) 0.17911(14) 0.0222(6) Uani 1 1 d . . . . .
H5 H 0.301354 0.805473 0.180491 0.027 Uiso 1 1 calc R U . . .
C7 C 0.25761(11) 0.6470(3) 0.16481(14) 0.0222(6) Uani 1 1 d . . . . .
C8 C 0.27384(12) 0.5259(3) 0.16813(14) 0.0221(6) Uani 1 1 d . . . . .
H6 H 0.253058 0.457054 0.160935 0.027 Uiso 1 1 calc R U . . .
C9 C 0.32713(12) 0.5270(3) 0.18429(14) 0.0237(6) Uani 1 1 d . . . . .
H7 H 0.347672 0.458750 0.189599 0.028 Uiso 1 1 calc R U . . .
C10 C 0.34407(11) 0.6477(3) 0.19102(14) 0.0225(6) Uani 1 1 d . . . . .
C11 C 0.20467(11) 0.6883(3) 0.14606(14) 0.0225(6) Uani 1 1 d . . . . .
C12 C 0.18014(12) 0.7789(3) 0.10080(14) 0.0234(6) Uani 1 1 d . . . . .
H8 H 0.198229 0.815556 0.083712 0.028 Uiso 1 1 calc R U . . .
C13 C 0.12944(12) 0.8168(3) 0.08017(14) 0.0236(6) Uani 1 1 d . . . . .
C14 C 0.10451(11) 0.7622(3) 0.10769(14) 0.0235(6) Uani 1 1 d . . . . .
H9 H 0.070145 0.787748 0.094498 0.028 Uiso 1 1 calc R U . . .
C15 C 0.12802(12) 0.6724(3) 0.15337(14) 0.0237(6) Uani 1 1 d . . . . .
C16 C 0.17839(11) 0.6347(3) 0.17173(14) 0.0238(6) Uani 1 1 d . . . . .
H10 H 0.194938 0.572008 0.202030 0.029 Uiso 1 1 calc R U . . .
C17 C 0.09965(12) 0.9114(3) 0.02789(15) 0.0262(6) Uani 1 1 d . . . . .
C18 C 0.13410(14) 0.9699(3) 0.00735(18) 0.0346(8) Uani 1 1 d . . . . .
H11 H 0.164196 1.009201 0.044455 0.052 Uiso 1 1 calc R U . . .
H12 H 0.113301 1.028936 -0.026254 0.052 Uiso 1 1 calc R U . . .
H13 H 0.146778 0.908738 -0.009242 0.052 Uiso 1 1 calc R U . . .
C19 C 0.07966(15) 1.0104(3) 0.05249(18) 0.0353(8) Uani 1 1 d . . . . .
H14 H 0.057569 0.975238 0.065988 0.053 Uiso 1 1 calc R U . . .
H15 H 0.058966 1.068144 0.018036 0.053 Uiso 1 1 calc R U . . .
H16 H 0.109740 1.050863 0.089088 0.053 Uiso 1 1 calc R U . . .
C20 C 0.05280(13) 0.8511(3) -0.03108(16) 0.0319(7) Uani 1 1 d . . . . .
H17 H 0.065733 0.790941 -0.047864 0.048 Uiso 1 1 calc R U . . .
H18 H 0.032252 0.910997 -0.064271 0.048 Uiso 1 1 calc R U . . .
H19 H 0.030486 0.812719 -0.018776 0.048 Uiso 1 1 calc R U . . .
C21 C 0.10177(12) 0.6208(3) 0.18661(14) 0.0272(6) Uani 1 1 d . . . . .
C22 C 0.04328(14) 0.6522(4) 0.1515(2) 0.0484(11) Uani 1 1 d . . . . .
H20 H 0.027999 0.614320 0.173255 0.073 Uiso 1 1 calc R U . . .
H21 H 0.025082 0.623656 0.107057 0.073 Uiso 1 1 calc R U . . .
H22 H 0.039300 0.738854 0.151587 0.073 Uiso 1 1 calc R U . . .
C23 C 0.1052(2) 0.4848(4) 0.1890(3) 0.0716(16) Uani 1 1 d . . . . .
H23 H 0.142201 0.460457 0.215591 0.107 Uiso 1 1 calc R U . . .
H24 H 0.089563 0.453517 0.145381 0.107 Uiso 1 1 calc R U . . .
H25 H 0.086120 0.453232 0.207465 0.107 Uiso 1 1 calc R U . . .
C24 C 0.12953(19) 0.6728(6) 0.2538(2) 0.0701(17) Uani 1 1 d . . . . .
H26 H 0.167411 0.657720 0.276141 0.105 Uiso 1 1 calc R U . . .
H27 H 0.115864 0.635525 0.277531 0.105 Uiso 1 1 calc R U . . .
H28 H 0.123256 0.758927 0.251053 0.105 Uiso 1 1 calc R U . . .
C25 C 0.39772(11) 0.6869(3) 0.21130(14) 0.0226(6) Uani 1 1 d . . . . .
C26 C 0.43348(11) 0.6052(3) 0.21337(14) 0.0262(6) Uani 1 1 d . . . . .
H29 H 0.422261 0.525922 0.198981 0.031 Uiso 1 1 calc R U . . .
C27 C 0.48515(12) 0.6375(3) 0.23605(14) 0.0265(7) Uani 1 1 d . . . . .
C28 C 0.50025(11) 0.7562(3) 0.25620(14) 0.0269(6) Uani 1 1 d . . . . .
H30 H 0.535206 0.779882 0.271131 0.032 Uiso 1 1 calc R U . . .
C29 C 0.46603(12) 0.8400(3) 0.25510(15) 0.0265(6) Uani 1 1 d . . . . .
C30 C 0.41430(12) 0.8039(3) 0.23163(15) 0.0250(6) Uani 1 1 d . . . . .
H31 H 0.389971 0.860225 0.229478 0.030 Uiso 1 1 calc R U . . .
C31 C 0.52514(13) 0.5495(3) 0.23879(17) 0.0320(7) Uani 1 1 d . . . . .
C32 C 0.57634(14) 0.5531(4) 0.30593(19) 0.0441(9) Uani 1 1 d . . . . .
H32 H 0.590589 0.634226 0.315138 0.066 Uiso 1 1 calc R U . . .
H33 H 0.602079 0.498349 0.307188 0.066 Uiso 1 1 calc R U . . .
H34 H 0.568927 0.529034 0.338186 0.066 Uiso 1 1 calc R U . . .
C33 C 0.50436(15) 0.4208(3) 0.2257(2) 0.0439(9) Uani 1 1 d . . . . .
H35 H 0.532304 0.366344 0.232741 0.066 Uiso 1 1 calc R U . . .
H36 H 0.474329 0.413964 0.181217 0.066 Uiso 1 1 calc R U . . .
H37 H 0.493207 0.400097 0.254941 0.066 Uiso 1 1 calc R U . . .
C34 C 0.53755(16) 0.5851(4) 0.1887(2) 0.0447(10) Uani 1 1 d . . . . .
H38 H 0.551319 0.666678 0.197122 0.067 Uiso 1 1 calc R U . . .
H39 H 0.505352 0.580961 0.145632 0.067 Uiso 1 1 calc R U . . .
H40 H 0.563882 0.530550 0.191263 0.067 Uiso 1 1 calc R U . . .
C35 C 0.48276(13) 0.9678(3) 0.28029(16) 0.0305(7) Uani 1 1 d . . . . .
C36 C 0.44948(16) 1.0577(3) 0.22601(19) 0.0398(8) Uani 1 1 d . . . . .
H41 H 0.456745 1.048466 0.192297 0.060 Uiso 1 1 calc R U . . .
H42 H 0.458446 1.138878 0.243243 0.060 Uiso 1 1 calc R U . . .
H43 H 0.412055 1.042984 0.207953 0.060 Uiso 1 1 calc R U . . .
C37 C 0.47435(15) 0.9877(3) 0.33542(18) 0.0370(8) Uani 1 1 d . . . . .
H44 H 0.437048 0.976896 0.319369 0.056 Uiso 1 1 calc R U . . .
H45 H 0.485215 1.068704 0.352231 0.056 Uiso 1 1 calc R U . . .
H46 H 0.495426 0.930043 0.369767 0.056 Uiso 1 1 calc R U . . .
C38 C 0.54127(14) 0.9901(4) 0.3064(2) 0.0420(9) Uani 1 1 d . . . . .
H47 H 0.563126 0.937938 0.343299 0.063 Uiso 1 1 calc R U . . .
H48 H 0.549979 1.073454 0.319730 0.063 Uiso 1 1 calc R U . . .
H49 H 0.547906 0.972966 0.272669 0.063 Uiso 1 1 calc R U . . .
C39 C 0.25121(12) 0.2942(3) 0.26769(14) 0.0226(6) Uani 1 1 d . . . . .
C40 C 0.23595(12) 0.2850(3) 0.31389(15) 0.0225(6) Uani 1 1 d . . . . .
C41 C 0.18425(12) 0.2359(3) 0.28287(14) 0.0252(6) Uani 1 1 d . . . . .
H50 H 0.165207 0.220134 0.302370 0.030 Uiso 1 1 calc R U . . .
C42 C 0.16630(12) 0.2147(3) 0.21738(15) 0.0256(6) Uani 1 1 d . . . . .
H51 H 0.132988 0.182799 0.185603 0.031 Uiso 1 1 calc R U . . .
C43 C 0.20687(11) 0.2496(3) 0.20744(13) 0.0223(6) Uani 1 1 d . . . . .
Fe2 Fe 0.23379(2) 0.12009(4) 0.27651(2) 0.02336(9) Uani 1 1 d . . . . .
C44 C 0.30008(15) 0.0199(3) 0.3103(2) 0.0386(8) Uani 1 1 d . . . . .
H52 H 0.333810 0.049141 0.322916 0.046 Uiso 1 1 calc R U . . .
C45 C 0.28068(15) 0.0064(3) 0.35068(17) 0.0361(8) Uani 1 1 d . . . . .
H53 H 0.298993 0.025418 0.395076 0.043 Uiso 1 1 calc R U . . .
C46 C 0.22915(16) -0.0405(3) 0.31287(18) 0.0347(8) Uani 1 1 d . . . . .
H54 H 0.206866 -0.058883 0.327645 0.042 Uiso 1 1 calc R U . . .
C47 C 0.21643(16) -0.0555(3) 0.24949(17) 0.0370(8) Uani 1 1 d . . . . .
H55 H 0.184214 -0.085346 0.214131 0.044 Uiso 1 1 calc R U . . .
C48 C 0.26033(16) -0.0180(3) 0.24828(18) 0.0382(8) Uani 1 1 d . . . . .
H56 H 0.262696 -0.018218 0.211654 0.046 Uiso 1 1 calc R U . . .
C49 C 0.26839(12) 0.3308(3) 0.38050(14) 0.0238(6) Uani 1 1 d . . . . .
C50 C 0.32170(13) 0.3006(3) 0.42005(15) 0.0258(6) Uani 1 1 d . . . . .
H57 H 0.336015 0.243385 0.405485 0.031 Uiso 1 1 calc R U . . .
C51 C 0.35428(13) 0.3526(3) 0.48031(15) 0.0266(6) Uani 1 1 d . . . . .
C52 C 0.33119(13) 0.4363(3) 0.50011(15) 0.0279(7) Uani 1 1 d . . . . .
H58 H 0.352707 0.472928 0.540948 0.034 Uiso 1 1 calc R U . . .
C53 C 0.27808(13) 0.4676(3) 0.46232(15) 0.0261(6) Uani 1 1 d . . . . .
C54 C 0.24714(12) 0.4131(3) 0.40214(14) 0.0240(6) Uani 1 1 d . . . . .
H59 H 0.210863 0.432759 0.375535 0.029 Uiso 1 1 calc R U . . .
C55 C 0.41293(14) 0.3235(3) 0.52379(17) 0.0336(7) Uani 1 1 d . . . . .
C56 C 0.43039(15) 0.2278(4) 0.49492(19) 0.0495(11) Uani 1 1 d . . . . .
H60 H 0.411631 0.153317 0.489867 0.074 Uiso 1 1 calc R U . . .
H61 H 0.468354 0.214590 0.523587 0.074 Uiso 1 1 calc R U . . .
H62 H 0.422321 0.254498 0.452889 0.074 Uiso 1 1 calc R U . . .
C57 C 0.42464(15) 0.2766(4) 0.58852(17) 0.0441(9) Uani 1 1 d . . . . .
H63 H 0.412617 0.334872 0.607245 0.066 Uiso 1 1 calc R U . . .
H64 H 0.462596 0.264130 0.617769 0.066 Uiso 1 1 calc R U . . .
H65 H 0.406162 0.200983 0.581810 0.066 Uiso 1 1 calc R U . . .
C58 C 0.44514(16) 0.4377(4) 0.5349(2) 0.0479(10) Uani 1 1 d . . . . .
H66 H 0.436848 0.468957 0.493530 0.072 Uiso 1 1 calc R U . . .
H67 H 0.482770 0.419263 0.561994 0.072 Uiso 1 1 calc R U . . .
H68 H 0.436265 0.497583 0.556295 0.072 Uiso 1 1 calc R U . . .
C59 C 0.25331(14) 0.5622(3) 0.48312(16) 0.0319(7) Uani 1 1 d . . . . .
C60 C 0.23652(18) 0.6694(3) 0.43806(19) 0.0460(10) Uani 1 1 d . . . . .
H69 H 0.267152 0.701407 0.439276 0.069 Uiso 1 1 calc R U . . .
H70 H 0.221842 0.731085 0.451880 0.069 Uiso 1 1 calc R U . . .
H71 H 0.209821 0.644534 0.394165 0.069 Uiso 1 1 calc R U . . .
C61 C 0.20495(16) 0.5096(4) 0.4793(2) 0.0473(10) Uani 1 1 d . . . . .
H72 H 0.189036 0.570298 0.492008 0.071 Uiso 1 1 calc R U . . .
H73 H 0.215666 0.441139 0.508336 0.071 Uiso 1 1 calc R U . . .
H74 H 0.179254 0.483869 0.435226 0.071 Uiso 1 1 calc R U . . .
C62 C 0.29159(15) 0.6061(4) 0.55190(16) 0.0473(10) Uani 1 1 d . . . . .
H75 H 0.321860 0.644457 0.554777 0.071 Uiso 1 1 calc R U . . .
H76 H 0.303703 0.538241 0.581493 0.071 Uiso 1 1 calc R U . . .
H77 H 0.273709 0.663531 0.563424 0.071 Uiso 1 1 calc R U . . .
C63 C 0.19996(11) 0.2536(3) 0.14337(13) 0.0223(5) Uani 1 1 d . . . . .
C64 C 0.23775(12) 0.2118(3) 0.13261(14) 0.0236(6) Uani 1 1 d . . . . .
H78 H 0.269249 0.177388 0.167050 0.028 Uiso 1 1 calc R U . . .
C65 C 0.22999(12) 0.2197(3) 0.07157(15) 0.0258(6) Uani 1 1 d . . . . .
C66 C 0.18408(12) 0.2748(3) 0.02258(15) 0.0264(7) Uani 1 1 d . . . . .
H79 H 0.178833 0.282783 -0.018624 0.032 Uiso 1 1 calc R U . . .
C67 C 0.14554(12) 0.3188(3) 0.03211(15) 0.0264(6) Uani 1 1 d . . . . .
C68 C 0.15440(12) 0.3066(3) 0.09306(14) 0.0237(6) Uani 1 1 d . . . . .
H80 H 0.128677 0.335133 0.100559 0.028 Uiso 1 1 calc R U . . .
C69 C 0.27100(14) 0.1676(3) 0.05976(16) 0.0308(7) Uani 1 1 d . . . . .
C70 C 0.24986(18) 0.1599(5) -0.01235(19) 0.0599(14) Uani 1 1 d . . . . .
H81 H 0.276959 0.125805 -0.017835 0.090 Uiso 1 1 calc R U . . .
H82 H 0.240669 0.239861 -0.031183 0.090 Uiso 1 1 calc R U . . .
H83 H 0.218511 0.109071 -0.033908 0.090 Uiso 1 1 calc R U . . .
C71 C 0.28688(15) 0.0425(3) 0.0883(2) 0.0402(9) Uani 1 1 d . . . . .
H84 H 0.311668 0.008537 0.078754 0.060 Uiso 1 1 calc R U . . .
H85 H 0.255519 -0.008119 0.069637 0.060 Uiso 1 1 calc R U . . .
H86 H 0.303635 0.046732 0.134982 0.060 Uiso 1 1 calc R U . . .
C72 C 0.32010(15) 0.2474(4) 0.0928(2) 0.0443(9) Uani 1 1 d . . . . .
H87 H 0.335515 0.247753 0.139234 0.066 Uiso 1 1 calc R U . . .
H88 H 0.310204 0.328775 0.076132 0.066 Uiso 1 1 calc R U . . .
H89 H 0.345910 0.216605 0.084136 0.066 Uiso 1 1 calc R U . . .
C73 C 0.09623(13) 0.3829(3) -0.02159(15) 0.0299(7) Uani 1 1 d . . . . .
C74 C 0.0480(3) 0.3427(10) -0.0240(5) 0.049(2) Uani 0.560(14) 1 d . U P A 1
H90 H 0.044218 0.256157 -0.030179 0.074 Uiso 0.560(14) 1 calc R U P A 1
H91 H 0.051304 0.363405 0.016383 0.074 Uiso 0.560(14) 1 calc R U P A 1
H92 H 0.016977 0.382145 -0.059800 0.074 Uiso 0.560(14) 1 calc R U P A 1
C75 C 0.1056(5) 0.5127(12) -0.0124(5) 0.048(3) Uani 0.560(14) 1 d . U P A 1
H93 H 0.137627 0.532606 -0.011245 0.071 Uiso 0.560(14) 1 calc R U P A 1
H94 H 0.075609 0.555164 -0.047953 0.071 Uiso 0.560(14) 1 calc R U P A 1
H95 H 0.109936 0.536424 0.028231 0.071 Uiso 0.560(14) 1 calc R U P A 1
C76 C 0.0856(4) 0.3478(9) -0.0901(4) 0.042(2) Uani 0.560(14) 1 d . U P A 1
H96 H 0.079293 0.261907 -0.096945 0.062 Uiso 0.560(14) 1 calc R U P A 1
H97 H 0.054699 0.391046 -0.123880 0.062 Uiso 0.560(14) 1 calc R U P A 1
H98 H 0.116345 0.369085 -0.091520 0.062 Uiso 0.560(14) 1 calc R U P A 1
C77 C 0.0547(4) 0.4079(14) -0.0013(6) 0.045(2) Uani 0.440(14) 1 d . U P A 2
H99 H 0.071949 0.453235 0.038941 0.068 Uiso 0.440(14) 1 calc R U P A 2
H100 H 0.024893 0.453813 -0.035158 0.068 Uiso 0.440(14) 1 calc R U P A 2
H101 H 0.041949 0.331940 0.004709 0.068 Uiso 0.440(14) 1 calc R U P A 2
C78 C 0.1109(6) 0.5106(15) -0.0310(7) 0.039(3) Uani 0.440(14) 1 d . U P A 2
H102 H 0.128913 0.552968 0.010148 0.058 Uiso 0.440(14) 1 calc R U P A 2
H103 H 0.134142 0.505517 -0.046934 0.058 Uiso 0.440(14) 1 calc R U P A 2
H104 H 0.078773 0.553851 -0.062160 0.058 Uiso 0.440(14) 1 calc R U P A 2
C79 C 0.0694(5) 0.3161(10) -0.0809(5) 0.044(3) Uani 0.440(14) 1 d . U P A 2
H105 H 0.038351 0.360421 -0.113588 0.066 Uiso 0.440(14) 1 calc R U P A 2
H106 H 0.093245 0.303874 -0.095656 0.066 Uiso 0.440(14) 1 calc R U P A 2
H107 H 0.058504 0.238632 -0.073786 0.066 Uiso 0.440(14) 1 calc R U P A 2
C80 C 0.4007(7) 0.836(2) 0.5001(9) 0.083(6) Uani 0.5 1 d . . P B -1
H108 H 0.380856 0.778636 0.508624 0.125 Uiso 0.5 1 calc R U P B -1
H109 H 0.411759 0.902834 0.530228 0.125 Uiso 0.5 1 calc R U P B -1
H110 H 0.378377 0.865783 0.456018 0.125 Uiso 0.5 1 calc R U P B -1
C81 C 0.4497(5) 0.7746(10) 0.5087(5) 0.048(2) Uani 0.5 1 d . . P B -1
H111 H 0.472018 0.743512 0.552994 0.057 Uiso 0.5 1 calc R U P B -1
H112 H 0.438585 0.706405 0.478672 0.057 Uiso 0.5 1 calc R U P B -1
C82 C 0.4812(4) 0.8615(10) 0.4957(5) 0.058(3) Uani 0.5 1 d . . P B -1
H113 H 0.497725 0.922859 0.529828 0.070 Uiso 0.5 1 calc R U P B -1
H114 H 0.458220 0.901532 0.453841 0.070 Uiso 0.5 1 calc R U P B -1
C83 C 0.5265(5) 0.7807(13) 0.4952(5) 0.064(4) Uani 0.5 1 d . . P B -1
H115 H 0.539432 0.719450 0.529260 0.077 Uiso 0.5 1 calc R U P B -1
H116 H 0.509887 0.738628 0.453511 0.077 Uiso 0.5 1 calc R U P B -1
C84 C 0.5727(6) 0.8497(12) 0.5052(5) 0.066(3) Uani 0.5 1 d D . P B -1
H117 H 0.559589 0.918623 0.475531 0.079 Uiso 0.5 1 calc R U P B -1
H118 H 0.592685 0.881365 0.549603 0.079 Uiso 0.5 1 calc R U P B -1
C85 C 0.6087(8) 0.7799(14) 0.4949(10) 0.072(4) Uani 0.5 1 d D . P B -1
H119 H 0.637784 0.830695 0.502324 0.107 Uiso 0.5 1 calc R U P B -1
H120 H 0.622667 0.712610 0.524922 0.107 Uiso 0.5 1 calc R U P B -1
H121 H 0.589525 0.749919 0.450749 0.107 Uiso 0.5 1 calc R U P B -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 C1 1.904(3) . ?
Al1 C39 1.944(3) . ?
Al1 Br1 2.2939(10) . ?
Al1 Fe1 2.9744(11) . ?
C1 C5 1.428(5) . ?
C1 C2 1.439(4) . ?
C1 Fe1 2.075(3) . ?
C2 C3 1.414(5) . ?
C2 Fe1 2.049(3) . ?
C2 H1 0.9500 . ?
C3 C4 1.410(5) . ?
C3 Fe1 2.057(3) . ?
C3 H2 0.9500 . ?
C4 C5 1.417(5) . ?
C4 Fe1 2.075(3) . ?
C4 H3 0.9500 . ?
C5 Fe1 2.068(3) . ?
C5 H4 0.9500 . ?
Fe1 C6 2.052(3) . ?
Fe1 C10 2.058(3) . ?
Fe1 C9 2.058(3) . ?
Fe1 C8 2.077(3) . ?
Fe1 C7 2.082(3) . ?
C6 C7 1.428(4) . ?
C6 C10 1.428(4) . ?
C6 H5 0.9500 . ?
C7 C8 1.433(4) . ?
C7 C11 1.480(4) . ?
C8 C9 1.436(4) . ?
C8 H6 0.9500 . ?
C9 C10 1.426(4) . ?
C9 H7 0.9500 . ?
C10 C25 1.483(4) . ?
C11 C12 1.393(4) . ?
C11 C16 1.397(4) . ?
C12 C13 1.395(4) . ?
C12 H8 0.9500 . ?
C13 C14 1.405(4) . ?
C13 C17 1.533(4) . ?
C14 C15 1.389(4) . ?
C14 H9 0.9500 . ?
C15 C16 1.399(4) . ?
C15 C21 1.537(4) . ?
C16 H10 0.9500 . ?
C17 C20 1.534(4) . ?
C17 C18 1.536(4) . ?
C17 C19 1.542(5) . ?
C18 H11 0.9800 . ?
C18 H12 0.9800 . ?
C18 H13 0.9800 . ?
C19 H14 0.9800 . ?
C19 H15 0.9800 . ?
C19 H16 0.9800 . ?
C20 H17 0.9800 . ?
C20 H18 0.9800 . ?
C20 H19 0.9800 . ?
C21 C24 1.518(5) . ?
C21 C23 1.529(6) . ?
C21 C22 1.531(5) . ?
C22 H20 0.9800 . ?
C22 H21 0.9800 . ?
C22 H22 0.9800 . ?
C23 H23 0.9800 . ?
C23 H24 0.9800 . ?
C23 H25 0.9800 . ?
C24 H26 0.9800 . ?
C24 H27 0.9800 . ?
C24 H28 0.9800 . ?
C25 C26 1.399(4) . ?
C25 C30 1.399(4) . ?
C26 C27 1.393(4) . ?
C26 H29 0.9500 . ?
C27 C28 1.410(5) . ?
C27 C31 1.536(4) . ?
C28 C29 1.389(5) . ?
C28 H30 0.9500 . ?
C29 C30 1.402(4) . ?
C29 C35 1.537(5) . ?
C30 H31 0.9500 . ?
C31 C34 1.536(5) . ?
C31 C33 1.538(5) . ?
C31 C32 1.540(5) . ?
C32 H32 0.9800 . ?
C32 H33 0.9800 . ?
C32 H34 0.9800 . ?
C33 H35 0.9800 . ?
C33 H36 0.9800 . ?
C33 H37 0.9800 . ?
C34 H38 0.9800 . ?
C34 H39 0.9800 . ?
C34 H40 0.9800 . ?
C35 C37 1.539(5) . ?
C35 C36 1.540(5) . ?
C35 C38 1.541(5) . ?
C36 H41 0.9800 . ?
C36 H42 0.9800 . ?
C36 H43 0.9800 . ?
C37 H44 0.9800 . ?
C37 H45 0.9800 . ?
C37 H46 0.9800 . ?
C38 H47 0.9800 . ?
C38 H48 0.9800 . ?
C38 H49 0.9800 . ?
C39 C43 1.451(4) . ?
C39 C40 1.455(4) . ?
C39 Fe2 2.067(3) . ?
C40 C41 1.427(4) . ?
C40 C49 1.481(4) . ?
C40 Fe2 2.056(3) . ?
C41 C42 1.426(4) . ?
C41 Fe2 2.056(3) . ?
C41 H50 0.9500 . ?
C42 C43 1.433(4) . ?
C42 Fe2 2.048(3) . ?
C42 H51 0.9500 . ?
C43 C63 1.488(4) . ?
C43 Fe2 2.048(3) . ?
Fe2 C48 2.038(3) . ?
Fe2 C44 2.042(4) . ?
Fe2 C45 2.047(3) . ?
Fe2 C46 2.055(3) . ?
Fe2 C47 2.056(3) . ?
C44 C48 1.409(6) . ?
C44 C45 1.418(5) . ?
C44 H52 0.9500 . ?
C45 C46 1.414(5) . ?
C45 H53 0.9500 . ?
C46 C47 1.411(5) . ?
C46 H54 0.9500 . ?
C47 C48 1.411(6) . ?
C47 H55 0.9500 . ?
C48 H56 0.9500 . ?
C49 C54 1.391(4) . ?
C49 C50 1.400(4) . ?
C50 C51 1.394(4) . ?
C50 H57 0.9500 . ?
C51 C52 1.410(4) . ?
C51 C55 1.530(5) . ?
C52 C53 1.396(5) . ?
C52 H58 0.9500 . ?
C53 C54 1.400(4) . ?
C53 C59 1.542(4) . ?
C54 H59 0.9500 . ?
C55 C56 1.536(5) . ?
C55 C57 1.538(5) . ?
C55 C58 1.543(5) . ?
C56 H60 0.9800 . ?
C56 H61 0.9800 . ?
C56 H62 0.9800 . ?
C57 H63 0.9800 . ?
C57 H64 0.9800 . ?
C57 H65 0.9800 . ?
C58 H66 0.9800 . ?
C58 H67 0.9800 . ?
C58 H68 0.9800 . ?
C59 C60 1.529(5) . ?
C59 C62 1.532(5) . ?
C59 C61 1.534(5) . ?
C60 H69 0.9800 . ?
C60 H70 0.9800 . ?
C60 H71 0.9800 . ?
C61 H72 0.9800 . ?
C61 H73 0.9800 . ?
C61 H74 0.9800 . ?
C62 H75 0.9800 . ?
C62 H76 0.9800 . ?
C62 H77 0.9800 . ?
C63 C64 1.391(4) . ?
C63 C68 1.393(4) . ?
C64 C65 1.404(4) . ?
C64 H78 0.9500 . ?
C65 C66 1.398(4) . ?
C65 C69 1.539(4) . ?
C66 C67 1.401(4) . ?
C66 H79 0.9500 . ?
C67 C68 1.392(4) . ?
C67 C73 1.536(4) . ?
C68 H80 0.9500 . ?
C69 C71 1.528(5) . ?
C69 C72 1.536(5) . ?
C69 C70 1.541(5) . ?
C70 H81 0.9800 . ?
C70 H82 0.9800 . ?
C70 H83 0.9800 . ?
C71 H84 0.9800 . ?
C71 H85 0.9800 . ?
C71 H86 0.9800 . ?
C72 H87 0.9800 . ?
C72 H88 0.9800 . ?
C72 H89 0.9800 . ?
C73 C79 1.445(11) . ?
C73 C75 1.479(14) . ?
C73 C74 1.499(9) . ?
C73 C78 1.556(16) . ?
C73 C76 1.599(8) . ?
C73 C77 1.616(10) . ?
C74 H90 0.9800 . ?
C74 H91 0.9800 . ?
C74 H92 0.9800 . ?
C75 H93 0.9800 . ?
C75 H94 0.9800 . ?
C75 H95 0.9800 . ?
C76 H96 0.9800 . ?
C76 H97 0.9800 . ?
C76 H98 0.9800 . ?
C77 H99 0.9800 . ?
C77 H100 0.9800 . ?
C77 H101 0.9800 . ?
C78 H102 0.9800 . ?
C78 H103 0.9800 . ?
C78 H104 0.9800 . ?
C79 H105 0.9800 . ?
C79 H106 0.9800 . ?
C79 H107 0.9800 . ?
C80 C81 1.54(2) . ?
C80 H108 0.9800 . ?
C80 H109 0.9800 . ?
C80 H110 0.9800 . ?
C81 C82 1.515(14) . ?
C81 H111 0.9900 . ?
C81 H112 0.9900 . ?
C82 C83 1.652(16) . ?
C82 H113 0.9900 . ?
C82 H114 0.9900 . ?
C83 C84 1.497(17) . ?
C83 H115 0.9900 . ?
C83 H116 0.9900 . ?
C84 C85 1.474(19) . ?
C84 H117 0.9900 . ?
C84 H118 0.9900 . ?
C85 H119 0.9800 . ?
C85 H120 0.9800 . ?
C85 H121 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Al1 C39 123.91(14) . . ?
C1 Al1 Br1 114.33(11) . . ?
C39 Al1 Br1 121.01(10) . . ?
C1 Al1 Fe1 43.86(9) . . ?
C39 Al1 Fe1 118.62(10) . . ?
Br1 Al1 Fe1 108.72(4) . . ?
C5 C1 C2 105.6(3) . . ?
C5 C1 Al1 119.1(2) . . ?
C2 C1 Al1 124.4(2) . . ?
C5 C1 Fe1 69.57(17) . . ?
C2 C1 Fe1 68.61(18) . . ?
Al1 C1 Fe1 96.65(13) . . ?
C3 C2 C1 109.1(3) . . ?
C3 C2 Fe1 70.2(2) . . ?
C1 C2 Fe1 70.56(17) . . ?
C3 C2 H1 125.5 . . ?
C1 C2 H1 125.5 . . ?
Fe1 C2 H1 125.4 . . ?
C4 C3 C2 108.1(3) . . ?
C4 C3 Fe1 70.73(19) . . ?
C2 C3 Fe1 69.54(19) . . ?
C4 C3 H2 125.9 . . ?
C2 C3 H2 125.9 . . ?
Fe1 C3 H2 125.4 . . ?
C3 C4 C5 107.8(3) . . ?
C3 C4 Fe1 69.37(19) . . ?
C5 C4 Fe1 69.73(18) . . ?
C3 C4 H3 126.1 . . ?
C5 C4 H3 126.1 . . ?
Fe1 C4 H3 126.4 . . ?
C4 C5 C1 109.4(3) . . ?
C4 C5 Fe1 70.26(18) . . ?
C1 C5 Fe1 70.10(17) . . ?
C4 C5 H4 125.3 . . ?
C1 C5 H4 125.3 . . ?
Fe1 C5 H4 125.9 . . ?
C2 Fe1 C6 138.93(12) . . ?
C2 Fe1 C3 40.27(15) . . ?
C6 Fe1 C3 108.66(13) . . ?
C2 Fe1 C10 110.11(13) . . ?
C6 Fe1 C10 40.67(12) . . ?
C3 Fe1 C10 104.60(13) . . ?
C2 Fe1 C9 110.38(13) . . ?
C6 Fe1 C9 67.87(12) . . ?
C3 Fe1 C9 132.38(14) . . ?
C10 Fe1 C9 40.54(12) . . ?
C2 Fe1 C5 67.37(13) . . ?
C6 Fe1 C5 135.39(13) . . ?
C3 Fe1 C5 67.25(14) . . ?
C10 Fe1 C5 170.40(13) . . ?
C9 Fe1 C5 148.92(13) . . ?
C2 Fe1 C1 40.83(12) . . ?
C6 Fe1 C1 175.25(13) . . ?
C3 Fe1 C1 68.42(13) . . ?
C10 Fe1 C1 142.99(12) . . ?
C9 Fe1 C1 116.88(13) . . ?
C5 Fe1 C1 40.34(13) . . ?
C2 Fe1 C4 67.34(14) . . ?
C6 Fe1 C4 107.24(13) . . ?
C3 Fe1 C4 39.90(15) . . ?
C10 Fe1 C4 130.42(13) . . ?
C9 Fe1 C4 170.31(14) . . ?
C5 Fe1 C4 40.01(14) . . ?
C1 Fe1 C4 68.08(12) . . ?
C2 Fe1 C8 138.75(13) . . ?
C6 Fe1 C8 67.78(12) . . ?
C3 Fe1 C8 172.66(14) . . ?
C10 Fe1 C8 68.42(11) . . ?
C9 Fe1 C8 40.65(11) . . ?
C5 Fe1 C8 119.91(12) . . ?
C1 Fe1 C8 115.56(12) . . ?
C4 Fe1 C8 146.60(14) . . ?
C2 Fe1 C7 178.44(13) . . ?
C6 Fe1 C7 40.40(11) . . ?
C3 Fe1 C7 140.40(14) . . ?
C10 Fe1 C7 68.51(12) . . ?
C9 Fe1 C7 68.12(12) . . ?
C5 Fe1 C7 114.12(12) . . ?
C1 Fe1 C7 140.01(12) . . ?
C4 Fe1 C7 114.06(13) . . ?
C8 Fe1 C7 40.32(12) . . ?
C2 Fe1 Al1 69.59(10) . . ?
C6 Fe1 Al1 144.35(9) . . ?
C3 Fe1 Al1 106.09(11) . . ?
C10 Fe1 Al1 121.51(9) . . ?
C9 Fe1 Al1 82.98(9) . . ?
C5 Fe1 Al1 66.97(10) . . ?
C1 Fe1 Al1 39.49(9) . . ?
C4 Fe1 Al1 104.35(10) . . ?
C8 Fe1 Al1 76.78(9) . . ?
C7 Fe1 Al1 110.40(8) . . ?
C7 C6 C10 109.4(3) . . ?
C7 C6 Fe1 70.93(16) . . ?
C10 C6 Fe1 69.87(16) . . ?
C7 C6 H5 125.3 . . ?
C10 C6 H5 125.3 . . ?
Fe1 C6 H5 125.5 . . ?
C6 C7 C8 107.2(3) . . ?
C6 C7 C11 126.3(3) . . ?
C8 C7 C11 126.4(3) . . ?
C6 C7 Fe1 68.68(16) . . ?
C8 C7 Fe1 69.66(17) . . ?
C11 C7 Fe1 129.6(2) . . ?
C7 C8 C9 107.8(3) . . ?
C7 C8 Fe1 70.03(17) . . ?
C9 C8 Fe1 68.95(17) . . ?
C7 C8 H6 126.1 . . ?
C9 C8 H6 126.1 . . ?
Fe1 C8 H6 126.5 . . ?
C10 C9 C8 108.6(3) . . ?
C10 C9 Fe1 69.72(17) . . ?
C8 C9 Fe1 70.40(17) . . ?
C10 C9 H7 125.7 . . ?
C8 C9 H7 125.7 . . ?
Fe1 C9 H7 125.8 . . ?
C9 C10 C6 107.0(3) . . ?
C9 C10 C25 125.4(3) . . ?
C6 C10 C25 127.4(3) . . ?
C9 C10 Fe1 69.74(17) . . ?
C6 C10 Fe1 69.46(16) . . ?
C25 C10 Fe1 122.6(2) . . ?
C12 C11 C16 119.7(3) . . ?
C12 C11 C7 119.5(3) . . ?
C16 C11 C7 120.7(3) . . ?
C11 C12 C13 121.1(3) . . ?
C11 C12 H8 119.5 . . ?
C13 C12 H8 119.5 . . ?
C12 C13 C14 117.7(3) . . ?
C12 C13 C17 123.0(3) . . ?
C14 C13 C17 119.3(3) . . ?
C15 C14 C13 122.8(3) . . ?
C15 C14 H9 118.6 . . ?
C13 C14 H9 118.6 . . ?
C14 C15 C16 117.9(3) . . ?
C14 C15 C21 121.8(3) . . ?
C16 C15 C21 120.2(3) . . ?
C11 C16 C15 120.8(3) . . ?
C11 C16 H10 119.6 . . ?
C15 C16 H10 119.6 . . ?
C13 C17 C20 108.3(3) . . ?
C13 C17 C18 112.5(3) . . ?
C20 C17 C18 108.3(3) . . ?
C13 C17 C19 109.9(3) . . ?
C20 C17 C19 109.7(3) . . ?
C18 C17 C19 107.9(3) . . ?
C17 C18 H11 109.5 . . ?
C17 C18 H12 109.5 . . ?
H11 C18 H12 109.5 . . ?
C17 C18 H13 109.5 . . ?
H11 C18 H13 109.5 . . ?
H12 C18 H13 109.5 . . ?
C17 C19 H14 109.5 . . ?
C17 C19 H15 109.5 . . ?
H14 C19 H15 109.5 . . ?
C17 C19 H16 109.5 . . ?
H14 C19 H16 109.5 . . ?
H15 C19 H16 109.5 . . ?
C17 C20 H17 109.5 . . ?
C17 C20 H18 109.5 . . ?
H17 C20 H18 109.5 . . ?
C17 C20 H19 109.5 . . ?
H17 C20 H19 109.5 . . ?
H18 C20 H19 109.5 . . ?
C24 C21 C23 110.9(4) . . ?
C24 C21 C22 108.3(3) . . ?
C23 C21 C22 106.6(3) . . ?
C24 C21 C15 107.8(3) . . ?
C23 C21 C15 110.6(3) . . ?
C22 C21 C15 112.6(3) . . ?
C21 C22 H20 109.5 . . ?
C21 C22 H21 109.5 . . ?
H20 C22 H21 109.5 . . ?
C21 C22 H22 109.5 . . ?
H20 C22 H22 109.5 . . ?
H21 C22 H22 109.5 . . ?
C21 C23 H23 109.5 . . ?
C21 C23 H24 109.5 . . ?
H23 C23 H24 109.5 . . ?
C21 C23 H25 109.5 . . ?
H23 C23 H25 109.5 . . ?
H24 C23 H25 109.5 . . ?
C21 C24 H26 109.5 . . ?
C21 C24 H27 109.5 . . ?
H26 C24 H27 109.5 . . ?
C21 C24 H28 109.5 . . ?
H26 C24 H28 109.5 . . ?
H27 C24 H28 109.5 . . ?
C26 C25 C30 118.9(3) . . ?
C26 C25 C10 120.1(3) . . ?
C30 C25 C10 120.9(3) . . ?
C27 C26 C25 121.5(3) . . ?
C27 C26 H29 119.3 . . ?
C25 C26 H29 119.3 . . ?
C26 C27 C28 117.7(3) . . ?
C26 C27 C31 122.5(3) . . ?
C28 C27 C31 119.8(3) . . ?
C29 C28 C27 122.6(3) . . ?
C29 C28 H30 118.7 . . ?
C27 C28 H30 118.7 . . ?
C28 C29 C30 117.8(3) . . ?
C28 C29 C35 123.1(3) . . ?
C30 C29 C35 119.0(3) . . ?
C25 C30 C29 121.4(3) . . ?
C25 C30 H31 119.3 . . ?
C29 C30 H31 119.3 . . ?
C34 C31 C27 109.4(3) . . ?
C34 C31 C33 109.1(3) . . ?
C27 C31 C33 111.8(3) . . ?
C34 C31 C32 108.9(3) . . ?
C27 C31 C32 109.7(3) . . ?
C33 C31 C32 108.0(3) . . ?
C31 C32 H32 109.5 . . ?
C31 C32 H33 109.5 . . ?
H32 C32 H33 109.5 . . ?
C31 C32 H34 109.5 . . ?
H32 C32 H34 109.5 . . ?
H33 C32 H34 109.5 . . ?
C31 C33 H35 109.5 . . ?
C31 C33 H36 109.5 . . ?
H35 C33 H36 109.5 . . ?
C31 C33 H37 109.5 . . ?
H35 C33 H37 109.5 . . ?
H36 C33 H37 109.5 . . ?
C31 C34 H38 109.5 . . ?
C31 C34 H39 109.5 . . ?
H38 C34 H39 109.5 . . ?
C31 C34 H40 109.5 . . ?
H38 C34 H40 109.5 . . ?
H39 C34 H40 109.5 . . ?
C29 C35 C37 108.6(3) . . ?
C29 C35 C36 110.0(3) . . ?
C37 C35 C36 109.7(3) . . ?
C29 C35 C38 111.8(3) . . ?
C37 C35 C38 108.2(3) . . ?
C36 C35 C38 108.5(3) . . ?
C35 C36 H41 109.5 . . ?
C35 C36 H42 109.5 . . ?
H41 C36 H42 109.5 . . ?
C35 C36 H43 109.5 . . ?
H41 C36 H43 109.5 . . ?
H42 C36 H43 109.5 . . ?
C35 C37 H44 109.5 . . ?
C35 C37 H45 109.5 . . ?
H44 C37 H45 109.5 . . ?
C35 C37 H46 109.5 . . ?
H44 C37 H46 109.5 . . ?
H45 C37 H46 109.5 . . ?
C35 C38 H47 109.5 . . ?
C35 C38 H48 109.5 . . ?
H47 C38 H48 109.5 . . ?
C35 C38 H49 109.5 . . ?
H47 C38 H49 109.5 . . ?
H48 C38 H49 109.5 . . ?
C43 C39 C40 106.0(3) . . ?
C43 C39 Al1 133.9(2) . . ?
C40 C39 Al1 120.1(2) . . ?
C43 C39 Fe2 68.66(17) . . ?
C40 C39 Fe2 68.93(16) . . ?
Al1 C39 Fe2 128.03(16) . . ?
C41 C40 C39 109.2(3) . . ?
C41 C40 C49 127.1(3) . . ?
C39 C40 C49 123.6(3) . . ?
C41 C40 Fe2 69.67(17) . . ?
C39 C40 Fe2 69.73(16) . . ?
C49 C40 Fe2 130.9(2) . . ?
C42 C41 C40 107.8(3) . . ?
C42 C41 Fe2 69.40(17) . . ?
C40 C41 Fe2 69.70(17) . . ?
C42 C41 H50 126.1 . . ?
C40 C41 H50 126.1 . . ?
Fe2 C41 H50 126.3 . . ?
C41 C42 C43 108.7(3) . . ?
C41 C42 Fe2 69.94(18) . . ?
C43 C42 Fe2 69.51(17) . . ?
C41 C42 H51 125.7 . . ?
C43 C42 H51 125.7 . . ?
Fe2 C42 H51 126.5 . . ?
C42 C43 C39 108.4(2) . . ?
C42 C43 C63 123.9(3) . . ?
C39 C43 C63 127.1(3) . . ?
C42 C43 Fe2 69.53(18) . . ?
C39 C43 Fe2 70.05(16) . . ?
C63 C43 Fe2 132.6(2) . . ?
C48 Fe2 C44 40.40(16) . . ?
C48 Fe2 C45 67.94(14) . . ?
C44 Fe2 C45 40.60(15) . . ?
C48 Fe2 C43 107.67(13) . . ?
C44 Fe2 C43 126.13(13) . . ?
C45 Fe2 C43 163.87(14) . . ?
C48 Fe2 C42 125.07(14) . . ?
C44 Fe2 C42 162.77(14) . . ?
C45 Fe2 C42 154.33(14) . . ?
C43 Fe2 C42 40.96(12) . . ?
C48 Fe2 C46 67.54(14) . . ?
C44 Fe2 C46 67.85(15) . . ?
C45 Fe2 C46 40.34(15) . . ?
C43 Fe2 C46 154.02(14) . . ?
C42 Fe2 C46 119.30(14) . . ?
C48 Fe2 C41 161.55(15) . . ?
C44 Fe2 C41 155.90(15) . . ?
C45 Fe2 C41 120.24(14) . . ?
C43 Fe2 C41 68.96(11) . . ?
C42 Fe2 C41 40.66(12) . . ?
C46 Fe2 C41 107.09(14) . . ?
C48 Fe2 C47 40.32(16) . . ?
C44 Fe2 C47 68.02(16) . . ?
C45 Fe2 C47 67.96(14) . . ?
C43 Fe2 C47 119.50(13) . . ?
C42 Fe2 C47 106.55(14) . . ?
C46 Fe2 C47 40.16(14) . . ?
C41 Fe2 C47 124.29(15) . . ?
C48 Fe2 C40 156.70(15) . . ?
C44 Fe2 C40 121.88(14) . . ?
C45 Fe2 C40 108.64(13) . . ?
C43 Fe2 C40 68.85(12) . . ?
C42 Fe2 C40 68.32(12) . . ?
C46 Fe2 C40 125.80(12) . . ?
C41 Fe2 C40 40.63(12) . . ?
C47 Fe2 C40 161.84(14) . . ?
C48 Fe2 C39 120.74(14) . . ?
C44 Fe2 C39 108.29(13) . . ?
C45 Fe2 C39 126.35(14) . . ?
C43 Fe2 C39 41.29(12) . . ?
C42 Fe2 C39 69.31(12) . . ?
C46 Fe2 C39 163.46(14) . . ?
C41 Fe2 C39 69.48(12) . . ?
C47 Fe2 C39 155.03(13) . . ?
C40 Fe2 C39 41.34(12) . . ?
C48 C44 C45 107.7(3) . . ?
C48 C44 Fe2 69.7(2) . . ?
C45 C44 Fe2 69.9(2) . . ?
C48 C44 H52 126.2 . . ?
C45 C44 H52 126.2 . . ?
Fe2 C44 H52 125.9 . . ?
C46 C45 C44 107.6(3) . . ?
C46 C45 Fe2 70.1(2) . . ?
C44 C45 Fe2 69.5(2) . . ?
C46 C45 H53 126.2 . . ?
C44 C45 H53 126.2 . . ?
Fe2 C45 H53 125.8 . . ?
C47 C46 C45 108.5(3) . . ?
C47 C46 Fe2 69.96(19) . . ?
C45 C46 Fe2 69.52(19) . . ?
C47 C46 H54 125.8 . . ?
C45 C46 H54 125.8 . . ?
Fe2 C46 H54 126.3 . . ?
C48 C47 C46 107.4(3) . . ?
C48 C47 Fe2 69.2(2) . . ?
C46 C47 Fe2 69.88(19) . . ?
C48 C47 H55 126.3 . . ?
C46 C47 H55 126.3 . . ?
Fe2 C47 H55 126.2 . . ?
C44 C48 C47 108.7(3) . . ?
C44 C48 Fe2 69.9(2) . . ?
C47 C48 Fe2 70.5(2) . . ?
C44 C48 H56 125.6 . . ?
C47 C48 H56 125.6 . . ?
Fe2 C48 H56 125.5 . . ?
C54 C49 C50 119.3(3) . . ?
C54 C49 C40 119.7(3) . . ?
C50 C49 C40 120.7(3) . . ?
C51 C50 C49 121.6(3) . . ?
C51 C50 H57 119.2 . . ?
C49 C50 H57 119.2 . . ?
C50 C51 C52 117.2(3) . . ?
C50 C51 C55 122.7(3) . . ?
C52 C51 C55 120.2(3) . . ?
C53 C52 C51 122.9(3) . . ?
C53 C52 H58 118.6 . . ?
C51 C52 H58 118.6 . . ?
C52 C53 C54 117.7(3) . . ?
C52 C53 C59 122.8(3) . . ?
C54 C53 C59 119.5(3) . . ?
C49 C54 C53 121.4(3) . . ?
C49 C54 H59 119.3 . . ?
C53 C54 H59 119.3 . . ?
C51 C55 C56 112.5(3) . . ?
C51 C55 C57 109.2(3) . . ?
C56 C55 C57 107.8(3) . . ?
C51 C55 C58 109.1(3) . . ?
C56 C55 C58 108.6(3) . . ?
C57 C55 C58 109.5(3) . . ?
C55 C56 H60 109.5 . . ?
C55 C56 H61 109.5 . . ?
H60 C56 H61 109.5 . . ?
C55 C56 H62 109.5 . . ?
H60 C56 H62 109.5 . . ?
H61 C56 H62 109.5 . . ?
C55 C57 H63 109.5 . . ?
C55 C57 H64 109.5 . . ?
H63 C57 H64 109.5 . . ?
C55 C57 H65 109.5 . . ?
H63 C57 H65 109.5 . . ?
H64 C57 H65 109.5 . . ?
C55 C58 H66 109.5 . . ?
C55 C58 H67 109.5 . . ?
H66 C58 H67 109.5 . . ?
C55 C58 H68 109.5 . . ?
H66 C58 H68 109.5 . . ?
H67 C58 H68 109.5 . . ?
C60 C59 C62 108.1(3) . . ?
C60 C59 C61 109.4(3) . . ?
C62 C59 C61 108.1(3) . . ?
C60 C59 C53 109.0(3) . . ?
C62 C59 C53 112.5(3) . . ?
C61 C59 C53 109.7(3) . . ?
C59 C60 H69 109.5 . . ?
C59 C60 H70 109.5 . . ?
H69 C60 H70 109.5 . . ?
C59 C60 H71 109.5 . . ?
H69 C60 H71 109.5 . . ?
H70 C60 H71 109.5 . . ?
C59 C61 H72 109.5 . . ?
C59 C61 H73 109.5 . . ?
H72 C61 H73 109.5 . . ?
C59 C61 H74 109.5 . . ?
H72 C61 H74 109.5 . . ?
H73 C61 H74 109.5 . . ?
C59 C62 H75 109.5 . . ?
C59 C62 H76 109.5 . . ?
H75 C62 H76 109.5 . . ?
C59 C62 H77 109.5 . . ?
H75 C62 H77 109.5 . . ?
H76 C62 H77 109.5 . . ?
C64 C63 C68 119.3(3) . . ?
C64 C63 C43 122.9(3) . . ?
C68 C63 C43 117.7(3) . . ?
C63 C64 C65 120.9(3) . . ?
C63 C64 H78 119.5 . . ?
C65 C64 H78 119.5 . . ?
C66 C65 C64 118.0(3) . . ?
C66 C65 C69 121.8(3) . . ?
C64 C65 C69 120.2(3) . . ?
C65 C66 C67 122.3(3) . . ?
C65 C66 H79 118.8 . . ?
C67 C66 H79 118.8 . . ?
C68 C67 C66 117.6(3) . . ?
C68 C67 C73 120.7(3) . . ?
C66 C67 C73 121.7(3) . . ?
C67 C68 C63 121.8(3) . . ?
C67 C68 H80 119.1 . . ?
C63 C68 H80 119.1 . . ?
C71 C69 C72 108.6(3) . . ?
C71 C69 C65 110.1(3) . . ?
C72 C69 C65 108.9(3) . . ?
C71 C69 C70 108.3(3) . . ?
C72 C69 C70 108.8(3) . . ?
C65 C69 C70 112.0(3) . . ?
C69 C70 H81 109.5 . . ?
C69 C70 H82 109.5 . . ?
H81 C70 H82 109.5 . . ?
C69 C70 H83 109.5 . . ?
H81 C70 H83 109.5 . . ?
H82 C70 H83 109.5 . . ?
C69 C71 H84 109.5 . . ?
C69 C71 H85 109.5 . . ?
H84 C71 H85 109.5 . . ?
C69 C71 H86 109.5 . . ?
H84 C71 H86 109.5 . . ?
H85 C71 H86 109.5 . . ?
C69 C72 H87 109.5 . . ?
C69 C72 H88 109.5 . . ?
H87 C72 H88 109.5 . . ?
C69 C72 H89 109.5 . . ?
H87 C72 H89 109.5 . . ?
H88 C72 H89 109.5 . . ?
C75 C73 C74 113.9(7) . . ?
C79 C73 C67 112.5(5) . . ?
C75 C73 C67 108.2(5) . . ?
C74 C73 C67 111.1(4) . . ?
C79 C73 C78 111.9(7) . . ?
C67 C73 C78 109.9(6) . . ?
C75 C73 C76 108.5(6) . . ?
C74 C73 C76 104.8(5) . . ?
C67 C73 C76 110.2(4) . . ?
C79 C73 C77 107.9(7) . . ?
C67 C73 C77 111.5(4) . . ?
C78 C73 C77 102.8(7) . . ?
C73 C74 H90 109.5 . . ?
C73 C74 H91 109.5 . . ?
H90 C74 H91 109.5 . . ?
C73 C74 H92 109.5 . . ?
H90 C74 H92 109.5 . . ?
H91 C74 H92 109.5 . . ?
C73 C75 H93 109.5 . . ?
C73 C75 H94 109.5 . . ?
H93 C75 H94 109.5 . . ?
C73 C75 H95 109.5 . . ?
H93 C75 H95 109.5 . . ?
H94 C75 H95 109.5 . . ?
C73 C76 H96 109.5 . . ?
C73 C76 H97 109.5 . . ?
H96 C76 H97 109.5 . . ?
C73 C76 H98 109.5 . . ?
H96 C76 H98 109.5 . . ?
H97 C76 H98 109.5 . . ?
C73 C77 H99 109.5 . . ?
C73 C77 H100 109.5 . . ?
H99 C77 H100 109.5 . . ?
C73 C77 H101 109.5 . . ?
H99 C77 H101 109.5 . . ?
H100 C77 H101 109.5 . . ?
C73 C78 H102 109.5 . . ?
C73 C78 H103 109.5 . . ?
H102 C78 H103 109.5 . . ?
C73 C78 H104 109.5 . . ?
H102 C78 H104 109.5 . . ?
H103 C78 H104 109.5 . . ?
C73 C79 H105 109.5 . . ?
C73 C79 H106 109.5 . . ?
H105 C79 H106 109.5 . . ?
C73 C79 H107 109.5 . . ?
H105 C79 H107 109.5 . . ?
H106 C79 H107 109.5 . . ?
C81 C80 H108 109.5 . . ?
C81 C80 H109 109.5 . . ?
H108 C80 H109 109.5 . . ?
C81 C80 H110 109.5 . . ?
H108 C80 H110 109.5 . . ?
H109 C80 H110 109.5 . . ?
C82 C81 C80 110.6(12) . . ?
C82 C81 H111 109.5 . . ?
C80 C81 H111 109.5 . . ?
C82 C81 H112 109.5 . . ?
C80 C81 H112 109.5 . . ?
H111 C81 H112 108.1 . . ?
C81 C82 C83 105.7(9) . . ?
C81 C82 H113 110.6 . . ?
C83 C82 H113 110.6 . . ?
C81 C82 H114 110.6 . . ?
C83 C82 H114 110.6 . . ?
H113 C82 H114 108.7 . . ?
C84 C83 C82 114.9(10) . . ?
C84 C83 H115 108.6 . . ?
C82 C83 H115 108.6 . . ?
C84 C83 H116 108.6 . . ?
C82 C83 H116 108.6 . . ?
H115 C83 H116 107.5 . . ?
C85 C84 C83 114.1(13) . . ?
C85 C84 H117 108.7 . . ?
C83 C84 H117 108.7 . . ?
C85 C84 H118 108.7 . . ?
C83 C84 H118 108.7 . . ?
H117 C84 H118 107.6 . . ?
C84 C85 H119 109.5 . . ?
C84 C85 H120 109.5 . . ?
H119 C85 H120 109.5 . . ?
C84 C85 H121 109.5 . . ?
H119 C85 H121 109.5 . . ?
H120 C85 H121 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 -0.3(4) . . . . ?
Al1 C1 C2 C3 143.1(3) . . . . ?
Fe1 C1 C2 C3 59.8(2) . . . . ?
C5 C1 C2 Fe1 -60.1(2) . . . . ?
Al1 C1 C2 Fe1 83.2(2) . . . . ?
C1 C2 C3 C4 0.4(4) . . . . ?
Fe1 C2 C3 C4 60.5(2) . . . . ?
C1 C2 C3 Fe1 -60.1(2) . . . . ?
C2 C3 C4 C5 -0.4(4) . . . . ?
Fe1 C3 C4 C5 59.4(2) . . . . ?
C2 C3 C4 Fe1 -59.7(2) . . . . ?
C3 C4 C5 C1 0.2(3) . . . . ?
Fe1 C4 C5 C1 59.3(2) . . . . ?
C3 C4 C5 Fe1 -59.1(2) . . . . ?
C2 C1 C5 C4 0.1(3) . . . . ?
Al1 C1 C5 C4 -145.7(2) . . . . ?
Fe1 C1 C5 C4 -59.4(2) . . . . ?
C2 C1 C5 Fe1 59.5(2) . . . . ?
Al1 C1 C5 Fe1 -86.2(2) . . . . ?
C10 C6 C7 C8 0.3(3) . . . . ?
Fe1 C6 C7 C8 -59.2(2) . . . . ?
C10 C6 C7 C11 -176.3(3) . . . . ?
Fe1 C6 C7 C11 124.2(3) . . . . ?
C10 C6 C7 Fe1 59.5(2) . . . . ?
C6 C7 C8 C9 -0.2(3) . . . . ?
C11 C7 C8 C9 176.3(3) . . . . ?
Fe1 C7 C8 C9 -58.8(2) . . . . ?
C6 C7 C8 Fe1 58.63(19) . . . . ?
C11 C7 C8 Fe1 -124.9(3) . . . . ?
C7 C8 C9 C10 0.0(3) . . . . ?
Fe1 C8 C9 C10 -59.4(2) . . . . ?
C7 C8 C9 Fe1 59.5(2) . . . . ?
C8 C9 C10 C6 0.1(3) . . . . ?
Fe1 C9 C10 C6 -59.7(2) . . . . ?
C8 C9 C10 C25 176.1(3) . . . . ?
Fe1 C9 C10 C25 116.2(3) . . . . ?
C8 C9 C10 Fe1 59.9(2) . . . . ?
C7 C6 C10 C9 -0.2(3) . . . . ?
Fe1 C6 C10 C9 59.9(2) . . . . ?
C7 C6 C10 C25 -176.1(3) . . . . ?
Fe1 C6 C10 C25 -116.0(3) . . . . ?
C7 C6 C10 Fe1 -60.2(2) . . . . ?
C6 C7 C11 C12 44.5(4) . . . . ?
C8 C7 C11 C12 -131.4(3) . . . . ?
Fe1 C7 C11 C12 135.8(3) . . . . ?
C6 C7 C11 C16 -137.5(3) . . . . ?
C8 C7 C11 C16 46.6(4) . . . . ?
Fe1 C7 C11 C16 -46.3(4) . . . . ?
C16 C11 C12 C13 -0.5(4) . . . . ?
C7 C11 C12 C13 177.5(3) . . . . ?
C11 C12 C13 C14 1.4(4) . . . . ?
C11 C12 C13 C17 -176.6(3) . . . . ?
C12 C13 C14 C15 -0.8(4) . . . . ?
C17 C13 C14 C15 177.3(3) . . . . ?
C13 C14 C15 C16 -0.8(5) . . . . ?
C13 C14 C15 C21 175.2(3) . . . . ?
C12 C11 C16 C15 -1.1(4) . . . . ?
C7 C11 C16 C15 -179.1(3) . . . . ?
C14 C15 C16 C11 1.7(4) . . . . ?
C21 C15 C16 C11 -174.3(3) . . . . ?
C12 C13 C17 C20 112.6(3) . . . . ?
C14 C13 C17 C20 -65.3(4) . . . . ?
C12 C13 C17 C18 -7.1(4) . . . . ?
C14 C13 C17 C18 174.9(3) . . . . ?
C12 C13 C17 C19 -127.5(3) . . . . ?
C14 C13 C17 C19 54.5(4) . . . . ?
C14 C15 C21 C24 -103.4(4) . . . . ?
C16 C15 C21 C24 72.4(4) . . . . ?
C14 C15 C21 C23 135.2(4) . . . . ?
C16 C15 C21 C23 -49.0(4) . . . . ?
C14 C15 C21 C22 16.0(5) . . . . ?
C16 C15 C21 C22 -168.2(3) . . . . ?
C9 C10 C25 C26 12.7(4) . . . . ?
C6 C10 C25 C26 -172.2(3) . . . . ?
Fe1 C10 C25 C26 99.8(3) . . . . ?
C9 C10 C25 C30 -164.1(3) . . . . ?
C6 C10 C25 C30 11.0(5) . . . . ?
Fe1 C10 C25 C30 -77.0(3) . . . . ?
C30 C25 C26 C27 1.0(4) . . . . ?
C10 C25 C26 C27 -175.9(3) . . . . ?
C25 C26 C27 C28 -0.8(4) . . . . ?
C25 C26 C27 C31 -180.0(3) . . . . ?
C26 C27 C28 C29 1.0(4) . . . . ?
C31 C27 C28 C29 -179.8(3) . . . . ?
C27 C28 C29 C30 -1.3(5) . . . . ?
C27 C28 C29 C35 176.6(3) . . . . ?
C26 C25 C30 C29 -1.3(5) . . . . ?
C10 C25 C30 C29 175.5(3) . . . . ?
C28 C29 C30 C25 1.5(5) . . . . ?
C35 C29 C30 C25 -176.6(3) . . . . ?
C26 C27 C31 C34 110.5(3) . . . . ?
C28 C27 C31 C34 -68.6(4) . . . . ?
C26 C27 C31 C33 -10.4(4) . . . . ?
C28 C27 C31 C33 170.5(3) . . . . ?
C26 C27 C31 C32 -130.1(3) . . . . ?
C28 C27 C31 C32 50.7(4) . . . . ?
C28 C29 C35 C37 -119.4(3) . . . . ?
C30 C29 C35 C37 58.5(4) . . . . ?
C28 C29 C35 C36 120.6(3) . . . . ?
C30 C29 C35 C36 -61.5(4) . . . . ?
C28 C29 C35 C38 0.0(5) . . . . ?
C30 C29 C35 C38 177.9(3) . . . . ?
C43 C39 C40 C41 0.3(3) . . . . ?
Al1 C39 C40 C41 178.7(2) . . . . ?
Fe2 C39 C40 C41 -58.6(2) . . . . ?
C43 C39 C40 C49 -174.7(3) . . . . ?
Al1 C39 C40 C49 3.7(4) . . . . ?
Fe2 C39 C40 C49 126.3(3) . . . . ?
C43 C39 C40 Fe2 59.0(2) . . . . ?
Al1 C39 C40 Fe2 -122.7(2) . . . . ?
C39 C40 C41 C42 -0.5(3) . . . . ?
C49 C40 C41 C42 174.3(3) . . . . ?
Fe2 C40 C41 C42 -59.2(2) . . . . ?
C39 C40 C41 Fe2 58.7(2) . . . . ?
C49 C40 C41 Fe2 -126.5(3) . . . . ?
C40 C41 C42 C43 0.5(4) . . . . ?
Fe2 C41 C42 C43 -58.9(2) . . . . ?
C40 C41 C42 Fe2 59.4(2) . . . . ?
C41 C42 C43 C39 -0.3(4) . . . . ?
Fe2 C42 C43 C39 -59.4(2) . . . . ?
C41 C42 C43 C63 -172.5(3) . . . . ?
Fe2 C42 C43 C63 128.3(3) . . . . ?
C41 C42 C43 Fe2 59.1(2) . . . . ?
C40 C39 C43 C42 0.0(3) . . . . ?
Al1 C39 C43 C42 -178.1(2) . . . . ?
Fe2 C39 C43 C42 59.1(2) . . . . ?
C40 C39 C43 C63 171.9(3) . . . . ?
Al1 C39 C43 C63 -6.1(5) . . . . ?
Fe2 C39 C43 C63 -128.9(3) . . . . ?
C40 C39 C43 Fe2 -59.14(19) . . . . ?
Al1 C39 C43 Fe2 122.8(3) . . . . ?
C48 C44 C45 C46 0.4(4) . . . . ?
Fe2 C44 C45 C46 60.0(2) . . . . ?
C48 C44 C45 Fe2 -59.7(2) . . . . ?
C44 C45 C46 C47 -0.3(4) . . . . ?
Fe2 C45 C46 C47 59.3(2) . . . . ?
C44 C45 C46 Fe2 -59.6(2) . . . . ?
C45 C46 C47 C48 0.2(4) . . . . ?
Fe2 C46 C47 C48 59.2(2) . . . . ?
C45 C46 C47 Fe2 -59.0(2) . . . . ?
C45 C44 C48 C47 -0.3(4) . . . . ?
Fe2 C44 C48 C47 -60.1(2) . . . . ?
C45 C44 C48 Fe2 59.8(2) . . . . ?
C46 C47 C48 C44 0.1(4) . . . . ?
Fe2 C47 C48 C44 59.7(2) . . . . ?
C46 C47 C48 Fe2 -59.6(2) . . . . ?
C41 C40 C49 C54 -50.9(4) . . . . ?
C39 C40 C49 C54 123.2(3) . . . . ?
Fe2 C40 C49 C54 -145.4(3) . . . . ?
C41 C40 C49 C50 135.0(3) . . . . ?
C39 C40 C49 C50 -50.8(4) . . . . ?
Fe2 C40 C49 C50 40.6(4) . . . . ?
C54 C49 C50 C51 -1.0(4) . . . . ?
C40 C49 C50 C51 173.0(3) . . . . ?
C49 C50 C51 C52 0.5(4) . . . . ?
C49 C50 C51 C55 -178.5(3) . . . . ?
C50 C51 C52 C53 0.2(5) . . . . ?
C55 C51 C52 C53 179.2(3) . . . . ?
C51 C52 C53 C54 -0.4(5) . . . . ?
C51 C52 C53 C59 -177.9(3) . . . . ?
C50 C49 C54 C53 0.8(4) . . . . ?
C40 C49 C54 C53 -173.3(3) . . . . ?
C52 C53 C54 C49 -0.1(5) . . . . ?
C59 C53 C54 C49 177.5(3) . . . . ?
C50 C51 C55 C56 -2.7(5) . . . . ?
C52 C51 C55 C56 178.3(3) . . . . ?
C50 C51 C55 C57 -122.4(3) . . . . ?
C52 C51 C55 C57 58.6(4) . . . . ?
C50 C51 C55 C58 117.9(4) . . . . ?
C52 C51 C55 C58 -61.1(4) . . . . ?
C52 C53 C59 C60 113.4(4) . . . . ?
C54 C53 C59 C60 -64.1(4) . . . . ?
C52 C53 C59 C62 -6.5(5) . . . . ?
C54 C53 C59 C62 176.0(3) . . . . ?
C52 C53 C59 C61 -126.8(4) . . . . ?
C54 C53 C59 C61 55.7(4) . . . . ?
C42 C43 C63 C64 -137.1(3) . . . . ?
C39 C43 C63 C64 52.1(5) . . . . ?
Fe2 C43 C63 C64 -44.5(4) . . . . ?
C42 C43 C63 C68 45.7(4) . . . . ?
C39 C43 C63 C68 -125.1(3) . . . . ?
Fe2 C43 C63 C68 138.3(3) . . . . ?
C68 C63 C64 C65 -1.5(5) . . . . ?
C43 C63 C64 C65 -178.7(3) . . . . ?
C63 C64 C65 C66 2.3(5) . . . . ?
C63 C64 C65 C69 -177.0(3) . . . . ?
C64 C65 C66 C67 -1.7(5) . . . . ?
C69 C65 C66 C67 177.6(3) . . . . ?
C65 C66 C67 C68 0.4(5) . . . . ?
C65 C66 C67 C73 177.9(3) . . . . ?
C66 C67 C68 C63 0.5(5) . . . . ?
C73 C67 C68 C63 -177.0(3) . . . . ?
C64 C63 C68 C67 0.1(5) . . . . ?
C43 C63 C68 C67 177.4(3) . . . . ?
C66 C65 C69 C71 -132.8(3) . . . . ?
C64 C65 C69 C71 46.6(4) . . . . ?
C66 C65 C69 C72 108.2(3) . . . . ?
C64 C65 C69 C72 -72.4(4) . . . . ?
C66 C65 C69 C70 -12.1(5) . . . . ?
C64 C65 C69 C70 167.2(3) . . . . ?
C68 C67 C73 C79 -131.9(7) . . . . ?
C66 C67 C73 C79 50.7(8) . . . . ?
C68 C67 C73 C75 80.3(7) . . . . ?
C66 C67 C73 C75 -97.1(7) . . . . ?
C68 C67 C73 C74 -45.4(7) . . . . ?
C66 C67 C73 C74 137.1(6) . . . . ?
C68 C67 C73 C78 102.7(7) . . . . ?
C66 C67 C73 C78 -74.7(7) . . . . ?
C68 C67 C73 C76 -161.2(5) . . . . ?
C66 C67 C73 C76 21.4(6) . . . . ?
C68 C67 C73 C77 -10.5(7) . . . . ?
C66 C67 C73 C77 172.1(7) . . . . ?
C80 C81 C82 C83 -171.4(10) . . . . ?
C81 C82 C83 C84 -160.5(8) . . . . ?
C82 C83 C84 C85 -171.3(12) . . . . ?

_refine_diff_density_max         0.402
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.047

####################################################################### 
# 
# 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_4c
_audit_block_doi                 10.5517/ccdc.csd.cc2lm4n1
_database_code_depnum_ccdc_archive 'CCDC 2401683'
loop_
_audit_author_name
_audit_author_address
'Takahiro Sasamori'
;University of Tsukuba, JAPAN
Japan
;
_audit_update_record             
;
2024-11-11 deposited with the CCDC.	2025-01-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C76 H98 Al Fe2 I, 0.5 (C6H14)'
_chemical_formula_sum            'C79 H105 Al Fe2 I'
_chemical_formula_weight         1320.20

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   41.545(6)
_cell_length_b                   11.2552(4)
_cell_length_c                   24.773(3)
_cell_angle_alpha                90
_cell_angle_beta                 142.79(3)
_cell_angle_gamma                90
_cell_volume                     7006(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    27199
_cell_measurement_theta_min      1.9830
_cell_measurement_theta_max      29.1250

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_F_000             2788
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.909
_shelx_estimated_absorpt_T_min   0.915
_shelx_estimated_absorpt_T_max   0.965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.915
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode X-ray tube'
_diffrn_radiation_monochromator  'multilayered confocal mirror'
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            65391
_diffrn_reflns_av_unetI/netI     0.1483
_diffrn_reflns_av_R_equivalents  0.1343
_diffrn_reflns_limit_h_min       -55
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.966
_diffrn_reflns_theta_max         29.144
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             17624
_reflns_number_gt                11418
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.859
_reflns_Friedel_fraction_max     0.906
_reflns_Friedel_fraction_full    0.997

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

_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_cell_refinement       
'CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)'
_computing_data_reduction        
'CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)'
_computing_structure_solution    'SHELXT-2018/1 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Yadokari-XG 2011 (Wakita Nemoto et al., 2011)'
_computing_publication_material  'Yadokari-XG 2011 (Wakita Nemoto et al., 2011)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0411P)²+33.6825P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3573 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.027(14)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         17624
_refine_ls_number_parameters     803
_refine_ls_number_restraints     115
_refine_ls_R_factor_all          0.1404
_refine_ls_R_factor_gt           0.0807
_refine_ls_wR_factor_ref         0.1511
_refine_ls_wR_factor_gt          0.1311
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.60772(3) 0.24923(6) 0.51267(4) 0.03133(18) Uani 1 1 d . . . . .
Al1 Al 0.67912(11) 0.3670(3) 0.65448(19) 0.0195(6) Uani 1 1 d . . . . .
C1 C 0.7483(3) 0.2990(7) 0.7651(6) 0.0128(18) Uani 1 1 d . . . . .
C2 C 0.7635(3) 0.2900(7) 0.8410(6) 0.0126(19) Uani 1 1 d . . . . .
C3 C 0.8156(3) 0.2429(10) 0.9137(5) 0.0181(18) Uani 1 1 d . . . . .
H1 H 0.835096 0.227742 0.971816 0.022 Uiso 1 1 calc R U . . .
C4 C 0.8336(4) 0.2222(8) 0.8842(6) 0.017(2) Uani 1 1 d . . . . .
H2 H 0.867513 0.191574 0.919670 0.020 Uiso 1 1 calc R U . . .
C5 C 0.7923(3) 0.2552(10) 0.7925(5) 0.0160(17) Uani 1 1 d . . . . .
Fe1 Fe 0.76644(5) 0.12600(11) 0.80925(8) 0.0143(3) Uani 1 1 d . . . . .
C6 C 0.6998(4) 0.0239(8) 0.7121(7) 0.028(2) Uani 1 1 d . . . . .
H3 H 0.665197 0.051554 0.656765 0.034 Uiso 1 1 calc R U . . .
C7 C 0.7205(4) 0.0109(8) 0.7917(8) 0.030(3) Uani 1 1 d . . . . .
H4 H 0.702450 0.028689 0.800291 0.036 Uiso 1 1 calc R U . . .
C8 C 0.7728(4) -0.0329(9) 0.8571(7) 0.028(2) Uani 1 1 d . . . . .
H5 H 0.796179 -0.048887 0.917618 0.033 Uiso 1 1 calc R U . . .
C9 C 0.7844(4) -0.0491(8) 0.8177(7) 0.027(2) Uani 1 1 d . . . . .
H6 H 0.816629 -0.079853 0.846245 0.033 Uiso 1 1 calc R U . . .
C10 C 0.7403(5) -0.0121(9) 0.7294(7) 0.032(3) Uani 1 1 d . . . . .
H7 H 0.737655 -0.010952 0.687542 0.039 Uiso 1 1 calc R U . . .
C11 C 0.7305(3) 0.3350(8) 0.8425(6) 0.0136(19) Uani 1 1 d . . . . .
C12 C 0.7520(4) 0.4160(8) 0.9068(6) 0.0152(19) Uani 1 1 d . . . . .
H8 H 0.788557 0.436436 0.952568 0.018 Uiso 1 1 calc R U . . .
C13 C 0.7214(4) 0.4684(8) 0.9062(6) 0.016(2) Uani 1 1 d . . . . .
C14 C 0.6680(4) 0.4376(8) 0.8378(6) 0.018(2) Uani 1 1 d . . . . .
H9 H 0.646320 0.474755 0.835263 0.022 Uiso 1 1 calc R U . . .
C15 C 0.6451(4) 0.3541(8) 0.7727(6) 0.017(2) Uani 1 1 d . . . . .
C16 C 0.6772(3) 0.3039(8) 0.7759(6) 0.0137(18) Uani 1 1 d . . . . .
H10 H 0.662483 0.247593 0.731822 0.016 Uiso 1 1 calc R U . . .
C17 C 0.7471(4) 0.5632(9) 0.9773(7) 0.024(2) Uani 1 1 d . . . . .
C18 C 0.7653(5) 0.6682(9) 0.9679(7) 0.033(3) Uani 1 1 d . . . . .
H11 H 0.734726 0.702339 0.908021 0.050 Uiso 1 1 calc R U . . .
H12 H 0.781116 0.728515 1.012612 0.050 Uiso 1 1 calc R U . . .
H13 H 0.791868 0.641648 0.977005 0.050 Uiso 1 1 calc R U . . .
C19 C 0.7081(4) 0.6085(10) 0.9675(7) 0.035(3) Uani 1 1 d . . . . .
H14 H 0.677143 0.643549 0.908191 0.052 Uiso 1 1 calc R U . . .
H15 H 0.696596 0.542205 0.974961 0.052 Uiso 1 1 calc R U . . .
H16 H 0.725596 0.668792 1.013230 0.052 Uiso 1 1 calc R U . . .
C20 C 0.7939(4) 0.5103(11) 1.0690(7) 0.037(3) Uani 1 1 d . . . . .
H17 H 0.781942 0.442563 1.074754 0.056 Uiso 1 1 calc R U . . .
H18 H 0.820472 0.483569 1.078267 0.056 Uiso 1 1 calc R U . . .
H19 H 0.809721 0.570435 1.113875 0.056 Uiso 1 1 calc R U . . .
C21 C 0.5855(4) 0.3227(9) 0.6981(6) 0.020(2) Uani 1 1 d . . . . .
C22 C 0.5527(4) 0.4326(10) 0.6458(7) 0.037(3) Uani 1 1 d . . . . .
H20 H 0.563850 0.494029 0.686383 0.055 Uiso 1 1 calc R U . . .
H21 H 0.557808 0.461646 0.615711 0.055 Uiso 1 1 calc R U . . .
H22 H 0.515016 0.413989 0.601228 0.055 Uiso 1 1 calc R U . . .
C23 C 0.5763(4) 0.2742(10) 0.7427(7) 0.033(3) Uani 1 1 d . . . . .
H23 H 0.597809 0.202541 0.776709 0.049 Uiso 1 1 calc R U . . .
H24 H 0.586651 0.334420 0.783138 0.049 Uiso 1 1 calc R U . . .
H25 H 0.538567 0.254726 0.696930 0.049 Uiso 1 1 calc R U . . .
C24 C 0.5685(4) 0.2263(11) 0.6358(7) 0.040(3) Uani 1 1 d . . . . .
H26 H 0.590146 0.154933 0.670453 0.060 Uiso 1 1 calc R U . . .
H27 H 0.530906 0.207154 0.591159 0.060 Uiso 1 1 calc R U . . .
H28 H 0.573698 0.254810 0.605642 0.060 Uiso 1 1 calc R U . . .
C25 C 0.7990(3) 0.2590(9) 0.7420(5) 0.0166(18) Uani 1 1 d . . . . .
C26 C 0.8447(4) 0.3107(8) 0.7829(6) 0.016(2) Uani 1 1 d . . . . .
H29 H 0.870871 0.339189 0.842313 0.020 Uiso 1 1 calc R U . . .
C27 C 0.8536(4) 0.3220(8) 0.7399(6) 0.018(2) Uani 1 1 d . . . . .
C28 C 0.8150(4) 0.2779(8) 0.6536(6) 0.021(2) Uani 1 1 d . . . . .
H30 H 0.820611 0.284578 0.623392 0.025 Uiso 1 1 calc R U . . .
C29 C 0.7686(4) 0.2247(8) 0.6098(6) 0.020(2) Uani 1 1 d . . . . .
C30 C 0.7608(3) 0.2177(7) 0.6553(5) 0.0118(19) Uani 1 1 d . . . . .
H31 H 0.728797 0.184064 0.626257 0.014 Uiso 1 1 calc R U . . .
C31 C 0.9037(4) 0.3861(9) 0.7854(7) 0.026(2) Uani 1 1 d . U . . .
C32 C 0.8937(10) 0.515(3) 0.7748(17) 0.028(5) Uani 0.55(2) 1 d . U P A 1
H32 H 0.861576 0.534304 0.711175 0.042 Uiso 0.55(2) 1 calc R U P A 1
H33 H 0.888621 0.538725 0.805746 0.042 Uiso 0.55(2) 1 calc R U P A 1
H34 H 0.924143 0.557919 0.800282 0.042 Uiso 0.55(2) 1 calc R U P A 1
C33 C 0.9146(9) 0.349(2) 0.7395(16) 0.034(4) Uani 0.55(2) 1 d . U P A 1
H35 H 0.921197 0.262989 0.746583 0.051 Uiso 0.55(2) 1 calc R U P A 1
H36 H 0.883489 0.368369 0.675776 0.051 Uiso 0.55(2) 1 calc R U P A 1
H37 H 0.945755 0.391555 0.767516 0.051 Uiso 0.55(2) 1 calc R U P A 1
C34 C 0.9516(8) 0.343(2) 0.8793(14) 0.037(5) Uani 0.55(2) 1 d . U P A 1
H38 H 0.954795 0.256743 0.879276 0.055 Uiso 0.55(2) 1 calc R U P A 1
H39 H 0.983520 0.381627 0.907393 0.055 Uiso 0.55(2) 1 calc R U P A 1
H40 H 0.947997 0.362433 0.912856 0.055 Uiso 0.55(2) 1 calc R U P A 1
C35 C 0.7276(4) 0.1714(9) 0.5162(6) 0.023(2) Uani 1 1 d . . . . .
C36 C 0.6791(4) 0.2526(13) 0.4499(6) 0.047(3) Uani 1 1 d . . . . .
H41 H 0.664729 0.261457 0.467256 0.071 Uiso 1 1 calc R U . . .
H42 H 0.689535 0.330739 0.449895 0.071 Uiso 1 1 calc R U . . .
H43 H 0.651914 0.217981 0.390025 0.071 Uiso 1 1 calc R U . . .
C37 C 0.7099(5) 0.0495(10) 0.5127(8) 0.044(3) Uani 1 1 d . . . . .
H44 H 0.695823 0.056981 0.530756 0.066 Uiso 1 1 calc R U . . .
H45 H 0.682029 0.018211 0.451776 0.066 Uiso 1 1 calc R U . . .
H46 H 0.740308 -0.004883 0.553461 0.066 Uiso 1 1 calc R U . . .
C38 C 0.7491(6) 0.1590(14) 0.4883(9) 0.064(4) Uani 1 1 d . U . . .
H47 H 0.780375 0.106898 0.530454 0.095 Uiso 1 1 calc R U . . .
H48 H 0.721690 0.124663 0.428308 0.095 Uiso 1 1 calc R U . . .
H49 H 0.759311 0.237421 0.488178 0.095 Uiso 1 1 calc R U . . .
C39 C 0.6545(4) 0.5176(9) 0.6461(6) 0.021(2) Uani 1 1 d . . . . .
C40 C 0.6107(4) 0.5800(9) 0.5662(7) 0.021(2) Uani 1 1 d . . . . .
H50 H 0.578596 0.544996 0.510783 0.026 Uiso 1 1 calc R U . . .
C41 C 0.6221(5) 0.7029(9) 0.5817(8) 0.034(3) Uani 1 1 d . . . . .
H51 H 0.599461 0.764429 0.538821 0.041 Uiso 1 1 calc R U . . .
C42 C 0.6740(4) 0.7177(8) 0.6738(7) 0.026(2) Uani 1 1 d . . . . .
H52 H 0.691912 0.790913 0.703502 0.032 Uiso 1 1 calc R U . . .
C43 C 0.6931(4) 0.6061(9) 0.7115(6) 0.018(2) Uani 1 1 d . . . . .
H53 H 0.726942 0.590176 0.772209 0.022 Uiso 1 1 calc R U . . .
Fe2 Fe 0.67636(5) 0.61506(11) 0.60794(8) 0.0147(3) Uani 1 1 d . . . . .
C44 C 0.6976(3) 0.7233(7) 0.5740(5) 0.013(2) Uani 1 1 d . . . . .
H54 H 0.696588 0.807624 0.573813 0.016 Uiso 1 1 calc R U . . .
C45 C 0.6550(3) 0.6486(8) 0.5008(6) 0.0152(19) Uani 1 1 d . . . . .
C46 C 0.6734(4) 0.5292(8) 0.5307(6) 0.018(2) Uani 1 1 d . . . . .
H55 H 0.653429 0.459770 0.496056 0.021 Uiso 1 1 calc R U . . .
C47 C 0.7266(3) 0.5318(8) 0.6208(6) 0.0139(19) Uani 1 1 d . . . . .
H56 H 0.748031 0.464163 0.656720 0.017 Uiso 1 1 calc R U . . .
C48 C 0.7422(4) 0.6509(8) 0.6481(6) 0.016(2) Uani 1 1 d . . . . .
C49 C 0.6005(4) 0.6848(9) 0.4127(6) 0.017(2) Uani 1 1 d . . . . .
C50 C 0.5816(4) 0.8003(8) 0.3968(6) 0.019(2) Uani 1 1 d . . . . .
H57 H 0.604986 0.858136 0.442728 0.022 Uiso 1 1 calc R U . . .
C51 C 0.5300(4) 0.8315(8) 0.3160(6) 0.018(2) Uani 1 1 d . . . . .
C52 C 0.4968(3) 0.7469(11) 0.2495(6) 0.0212(19) Uani 1 1 d . . . . .
H58 H 0.461257 0.768712 0.193464 0.025 Uiso 1 1 calc R U . . .
C53 C 0.5131(4) 0.6309(10) 0.2611(6) 0.024(2) Uani 1 1 d . . . . .
C54 C 0.5656(4) 0.6015(9) 0.3436(6) 0.021(2) Uani 1 1 d . . . . .
H59 H 0.577952 0.523199 0.353078 0.025 Uiso 1 1 calc R U . . .
C55 C 0.5106(4) 0.9574(9) 0.3045(7) 0.027(2) Uani 1 1 d . . . . .
C56 C 0.4513(5) 0.9724(10) 0.2133(7) 0.042(3) Uani 1 1 d . . . . .
H60 H 0.430938 0.913165 0.206501 0.064 Uiso 1 1 calc R U . . .
H61 H 0.439903 1.052285 0.208712 0.064 Uiso 1 1 calc R U . . .
H62 H 0.444974 0.961220 0.166140 0.064 Uiso 1 1 calc R U . . .
C57 C 0.5184(4) 0.9739(10) 0.3758(7) 0.034(3) Uani 1 1 d . . . . .
H63 H 0.497685 0.913880 0.367618 0.051 Uiso 1 1 calc R U . . .
H64 H 0.556193 0.965021 0.435195 0.051 Uiso 1 1 calc R U . . .
H65 H 0.506316 1.053370 0.370195 0.051 Uiso 1 1 calc R U . . .
C58 C 0.5419(5) 1.0482(9) 0.3150(8) 0.038(3) Uani 1 1 d . . . . .
H66 H 0.579937 1.038560 0.373480 0.057 Uiso 1 1 calc R U . . .
H67 H 0.535652 1.037132 0.267912 0.057 Uiso 1 1 calc R U . . .
H68 H 0.530581 1.128197 0.310484 0.057 Uiso 1 1 calc R U . . .
C59 C 0.4746(4) 0.5388(9) 0.1861(6) 0.024(2) Uani 1 1 d . . . . .
C60 C 0.4623(4) 0.5767(11) 0.1115(7) 0.037(3) Uani 1 1 d . . . . .
H69 H 0.447884 0.657644 0.092257 0.055 Uiso 1 1 calc R U . . .
H70 H 0.495038 0.574586 0.133745 0.055 Uiso 1 1 calc R U . . .
H71 H 0.436095 0.522251 0.060820 0.055 Uiso 1 1 calc R U . . .
C61 C 0.4230(5) 0.5407(11) 0.1497(8) 0.041(3) Uani 1 1 d . . . . .
H72 H 0.407996 0.621049 0.129122 0.061 Uiso 1 1 calc R U . . .
H73 H 0.397502 0.484986 0.099667 0.061 Uiso 1 1 calc R U . . .
H74 H 0.430430 0.517315 0.196953 0.061 Uiso 1 1 calc R U . . .
C62 C 0.4968(4) 0.4152(9) 0.2170(7) 0.036(3) Uani 1 1 d . . . . .
H75 H 0.529952 0.412428 0.240618 0.054 Uiso 1 1 calc R U . . .
H76 H 0.503878 0.392322 0.264021 0.054 Uiso 1 1 calc R U . . .
H77 H 0.470950 0.359992 0.166734 0.054 Uiso 1 1 calc R U . . .
C63 C 0.7950(4) 0.6944(8) 0.7352(6) 0.017(2) Uani 1 1 d . . . . .
C64 C 0.8199(4) 0.7863(7) 0.7403(6) 0.015(2) Uani 1 1 d . . . . .
H78 H 0.801365 0.824192 0.686858 0.018 Uiso 1 1 calc R U . . .
C65 C 0.8704(3) 0.8233(8) 0.8204(6) 0.0150(19) Uani 1 1 d . . . . .
C66 C 0.8955(3) 0.7686(8) 0.8979(6) 0.016(2) Uani 1 1 d . . . . .
H79 H 0.930188 0.794165 0.954118 0.020 Uiso 1 1 calc R U . . .
C67 C 0.8719(4) 0.6794(8) 0.8962(6) 0.016(2) Uani 1 1 d . . . . .
C68 C 0.8220(3) 0.6417(8) 0.8139(6) 0.0165(19) Uani 1 1 d . . . . .
H80 H 0.805661 0.577965 0.811025 0.020 Uiso 1 1 calc R U . . .
C69 C 0.9005(4) 0.9196(8) 0.8286(6) 0.018(2) Uani 1 1 d . . . . .
C70 C 0.8658(4) 0.9751(9) 0.7389(7) 0.028(2) Uani 1 1 d . . . . .
H81 H 0.835635 1.015757 0.715574 0.042 Uiso 1 1 calc R U . . .
H82 H 0.886794 1.032535 0.746183 0.042 Uiso 1 1 calc R U . . .
H83 H 0.852562 0.912871 0.697030 0.042 Uiso 1 1 calc R U . . .
C71 C 0.9467(4) 0.8575(9) 0.8632(7) 0.031(3) Uani 1 1 d . . . . .
H84 H 0.969527 0.821139 0.921186 0.047 Uiso 1 1 calc R U . . .
H85 H 0.933161 0.795708 0.820858 0.047 Uiso 1 1 calc R U . . .
H86 H 0.967394 0.915372 0.870010 0.047 Uiso 1 1 calc R U . . .
C72 C 0.9203(4) 1.0165(9) 0.8929(7) 0.027(2) Uani 1 1 d . . . . .
H87 H 0.889779 1.055526 0.869324 0.040 Uiso 1 1 calc R U . . .
H88 H 0.942990 0.981047 0.951123 0.040 Uiso 1 1 calc R U . . .
H89 H 0.940781 1.075124 0.899786 0.040 Uiso 1 1 calc R U . . .
C73 C 0.8988(4) 0.6270(9) 0.9822(6) 0.020(2) Uani 1 1 d . . . . .
C74 C 0.8723(5) 0.6803(14) 0.9957(8) 0.063(5) Uani 1 1 d . . . . .
H90 H 0.834120 0.662600 0.943872 0.095 Uiso 1 1 calc R U . . .
H91 H 0.887999 0.646284 1.049470 0.095 Uiso 1 1 calc R U . . .
H92 H 0.877576 0.766532 1.002737 0.095 Uiso 1 1 calc R U . . .
C75 C 0.8940(6) 0.4920(12) 0.9750(8) 0.078(5) Uani 1 1 d . . . . .
H93 H 0.911559 0.460606 0.966258 0.117 Uiso 1 1 calc R U . . .
H94 H 0.910948 0.459083 1.030035 0.117 Uiso 1 1 calc R U . . .
H95 H 0.856272 0.469613 0.924230 0.117 Uiso 1 1 calc R U . . .
C76 C 0.9576(4) 0.6562(12) 1.0636(7) 0.044(3) Uani 1 1 d . . . . .
H96 H 0.975780 0.622511 1.056445 0.066 Uiso 1 1 calc R U . . .
H97 H 0.962291 0.742669 1.070141 0.066 Uiso 1 1 calc R U . . .
H98 H 0.972714 0.622422 1.116874 0.066 Uiso 1 1 calc R U . . .
C77 C 0.6083(12) 0.773(3) 0.7190(19) 0.059(7) Uani 0.5 1 d . U P B -1
H99 H 0.638411 0.821998 0.771236 0.089 Uiso 0.5 1 calc R U P B -1
H100 H 0.588615 0.744530 0.724311 0.089 Uiso 0.5 1 calc R U P B -1
H101 H 0.621430 0.705641 0.715667 0.089 Uiso 0.5 1 calc R U P B -1
C78 C 0.5703(12) 0.851(3) 0.632(2) 0.053(6) Uani 0.5 1 d . U P B -1
H102 H 0.557273 0.919773 0.635560 0.064 Uiso 0.5 1 calc R U P B -1
H103 H 0.590157 0.880803 0.626898 0.064 Uiso 0.5 1 calc R U P B -1
C79 C 0.5266(11) 0.781(3) 0.5561(19) 0.046(5) Uani 0.5 1 d . U P B -1
H104 H 0.510509 0.741250 0.566338 0.055 Uiso 0.5 1 calc R U P B -1
H105 H 0.539643 0.718832 0.548764 0.055 Uiso 0.5 1 calc R U P B -1
C80 C 0.4815(10) 0.858(3) 0.4658(15) 0.045(5) Uani 0.5 1 d . U P B -1
H106 H 0.458531 0.898812 0.461616 0.054 Uiso 0.5 1 calc R U P B -1
H107 H 0.497805 0.917434 0.463422 0.054 Uiso 0.5 1 calc R U P B -1
C81 C 0.4485(10) 0.765(3) 0.3883(18) 0.045(5) Uani 0.5 1 d . U P B -1
H108 H 0.469493 0.734469 0.385526 0.054 Uiso 0.5 1 calc R U P B -1
H109 H 0.437680 0.697059 0.396860 0.054 Uiso 0.5 1 calc R U P B -1
C82 C 0.3985(13) 0.836(3) 0.301(2) 0.056(7) Uani 0.5 1 d . U P B -1
H110 H 0.375745 0.782906 0.249532 0.083 Uiso 0.5 1 calc R U P B -1
H111 H 0.378493 0.865438 0.305731 0.083 Uiso 0.5 1 calc R U P B -1
H112 H 0.410103 0.902609 0.294470 0.083 Uiso 0.5 1 calc R U P B -1
C83 C 0.8901(13) 0.515(3) 0.747(2) 0.029(6) Uani 0.45(2) 1 d . U P A 2
H113 H 0.870138 0.556813 0.748767 0.044 Uiso 0.45(2) 1 calc R U P A 2
H114 H 0.923159 0.557811 0.783789 0.044 Uiso 0.45(2) 1 calc R U P A 2
H115 H 0.868538 0.510198 0.685622 0.044 Uiso 0.45(2) 1 calc R U P A 2
C84 C 0.9333(11) 0.317(3) 0.786(2) 0.034(5) Uani 0.45(2) 1 d . U P A 2
H116 H 0.964373 0.362820 0.815366 0.051 Uiso 0.45(2) 1 calc R U P A 2
H117 H 0.944987 0.242729 0.817928 0.051 Uiso 0.45(2) 1 calc R U P A 2
H118 H 0.910448 0.300023 0.724174 0.051 Uiso 0.45(2) 1 calc R U P A 2
C85 C 0.9447(11) 0.414(3) 0.8883(18) 0.038(6) Uani 0.45(2) 1 d . U P A 2
H119 H 0.926762 0.460431 0.892344 0.057 Uiso 0.45(2) 1 calc R U P A 2
H120 H 0.957335 0.338731 0.920750 0.057 Uiso 0.45(2) 1 calc R U P A 2
H121 H 0.975049 0.458655 0.914716 0.057 Uiso 0.45(2) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Al1 2.510(3) . ?
Al1 C39 1.904(10) . ?
Al1 C1 1.953(9) . ?
Al1 Fe2 2.988(3) . ?
C1 C2 1.431(11) . ?
C1 C5 1.439(11) . ?
C1 Fe1 2.060(8) . ?
C2 C3 1.414(12) . ?
C2 C11 1.492(12) . ?
C2 Fe1 2.047(8) . ?
C3 C4 1.419(11) . ?
C3 Fe1 2.044(10) . ?
C3 H1 0.9500 . ?
C4 C5 1.428(12) . ?
C4 Fe1 2.039(9) . ?
C4 H2 0.9500 . ?
C5 C25 1.480(11) . ?
C5 Fe1 2.039(10) . ?
Fe1 C10 2.022(10) . ?
Fe1 C6 2.041(10) . ?
Fe1 C8 2.044(10) . ?
Fe1 C7 2.046(10) . ?
Fe1 C9 2.059(10) . ?
C6 C7 1.397(14) . ?
C6 C10 1.427(15) . ?
C6 H3 0.9500 . ?
C7 C8 1.407(14) . ?
C7 H4 0.9500 . ?
C8 C9 1.406(14) . ?
C8 H5 0.9500 . ?
C9 C10 1.390(15) . ?
C9 H6 0.9500 . ?
C10 H7 0.9500 . ?
C11 C12 1.378(12) . ?
C11 C16 1.388(12) . ?
C12 C13 1.389(12) . ?
C12 H8 0.9500 . ?
C13 C14 1.387(13) . ?
C13 C17 1.545(13) . ?
C14 C15 1.396(13) . ?
C14 H9 0.9500 . ?
C15 C16 1.392(12) . ?
C15 C21 1.545(13) . ?
C16 H10 0.9500 . ?
C17 C20 1.504(15) . ?
C17 C18 1.517(14) . ?
C17 C19 1.523(13) . ?
C18 H11 0.9800 . ?
C18 H12 0.9800 . ?
C18 H13 0.9800 . ?
C19 H14 0.9800 . ?
C19 H15 0.9800 . ?
C19 H16 0.9800 . ?
C20 H17 0.9800 . ?
C20 H18 0.9800 . ?
C20 H19 0.9800 . ?
C21 C22 1.501(14) . ?
C21 C24 1.525(13) . ?
C21 C23 1.529(13) . ?
C22 H20 0.9800 . ?
C22 H21 0.9800 . ?
C22 H22 0.9800 . ?
C23 H23 0.9800 . ?
C23 H24 0.9800 . ?
C23 H25 0.9800 . ?
C24 H26 0.9800 . ?
C24 H27 0.9800 . ?
C24 H28 0.9800 . ?
C25 C26 1.383(12) . ?
C25 C30 1.385(11) . ?
C26 C27 1.382(12) . ?
C26 H29 0.9500 . ?
C27 C28 1.388(13) . ?
C27 C31 1.545(13) . ?
C28 C29 1.384(12) . ?
C28 H30 0.9500 . ?
C29 C30 1.404(11) . ?
C29 C35 1.532(13) . ?
C30 H31 0.9500 . ?
C31 C84 1.45(3) . ?
C31 C32 1.47(3) . ?
C31 C34 1.50(2) . ?
C31 C83 1.57(4) . ?
C31 C33 1.58(2) . ?
C31 C85 1.61(3) . ?
C32 H32 0.9800 . ?
C32 H33 0.9800 . ?
C32 H34 0.9800 . ?
C33 H35 0.9800 . ?
C33 H36 0.9800 . ?
C33 H37 0.9800 . ?
C34 H38 0.9800 . ?
C34 H39 0.9800 . ?
C34 H40 0.9800 . ?
C35 C38 1.509(14) . ?
C35 C36 1.524(15) . ?
C35 C37 1.528(15) . ?
C36 H41 0.9800 . ?
C36 H42 0.9800 . ?
C36 H43 0.9800 . ?
C37 H44 0.9800 . ?
C37 H45 0.9800 . ?
C37 H46 0.9800 . ?
C38 H47 0.9800 . ?
C38 H48 0.9800 . ?
C38 H49 0.9800 . ?
C39 C40 1.409(13) . ?
C39 C43 1.432(13) . ?
C39 Fe2 2.071(9) . ?
C40 C41 1.412(14) . ?
C40 Fe2 2.044(9) . ?
C40 H50 0.9500 . ?
C41 C42 1.430(15) . ?
C41 Fe2 2.037(9) . ?
C41 H51 0.9500 . ?
C42 C43 1.378(13) . ?
C42 Fe2 2.066(9) . ?
C42 H52 0.9500 . ?
C43 Fe2 2.060(8) . ?
C43 H53 0.9500 . ?
Fe2 C44 2.037(8) . ?
Fe2 C45 2.057(8) . ?
Fe2 C46 2.059(9) . ?
Fe2 C47 2.067(9) . ?
Fe2 C48 2.075(8) . ?
C44 C45 1.419(12) . ?
C44 C48 1.433(12) . ?
C44 H54 0.9500 . ?
C45 C46 1.427(12) . ?
C45 C49 1.478(12) . ?
C46 C47 1.416(13) . ?
C46 H55 0.9500 . ?
C47 C48 1.407(12) . ?
C47 H56 0.9500 . ?
C48 C63 1.472(13) . ?
C49 C54 1.400(13) . ?
C49 C50 1.403(12) . ?
C50 C51 1.376(13) . ?
C50 H57 0.9500 . ?
C51 C52 1.380(14) . ?
C51 C55 1.540(13) . ?
C52 C53 1.391(15) . ?
C52 H58 0.9500 . ?
C53 C54 1.395(13) . ?
C53 C59 1.534(14) . ?
C54 H59 0.9500 . ?
C55 C58 1.506(15) . ?
C55 C56 1.530(15) . ?
C55 C57 1.533(14) . ?
C56 H60 0.9800 . ?
C56 H61 0.9800 . ?
C56 H62 0.9800 . ?
C57 H63 0.9800 . ?
C57 H64 0.9800 . ?
C57 H65 0.9800 . ?
C58 H66 0.9800 . ?
C58 H67 0.9800 . ?
C58 H68 0.9800 . ?
C59 C62 1.498(14) . ?
C59 C61 1.527(14) . ?
C59 C60 1.533(14) . ?
C60 H69 0.9800 . ?
C60 H70 0.9800 . ?
C60 H71 0.9800 . ?
C61 H72 0.9800 . ?
C61 H73 0.9800 . ?
C61 H74 0.9800 . ?
C62 H75 0.9800 . ?
C62 H76 0.9800 . ?
C62 H77 0.9800 . ?
C63 C68 1.388(12) . ?
C63 C64 1.396(12) . ?
C64 C65 1.372(12) . ?
C64 H78 0.9500 . ?
C65 C66 1.404(12) . ?
C65 C69 1.540(12) . ?
C66 C67 1.377(12) . ?
C66 H79 0.9500 . ?
C67 C68 1.380(13) . ?
C67 C73 1.532(12) . ?
C68 H80 0.9500 . ?
C69 C71 1.512(13) . ?
C69 C70 1.518(13) . ?
C69 C72 1.523(13) . ?
C70 H81 0.9800 . ?
C70 H82 0.9800 . ?
C70 H83 0.9800 . ?
C71 H84 0.9800 . ?
C71 H85 0.9800 . ?
C71 H86 0.9800 . ?
C72 H87 0.9800 . ?
C72 H88 0.9800 . ?
C72 H89 0.9800 . ?
C73 C74 1.507(14) . ?
C73 C76 1.516(14) . ?
C73 C75 1.524(17) . ?
C74 H90 0.9800 . ?
C74 H91 0.9800 . ?
C74 H92 0.9800 . ?
C75 H93 0.9800 . ?
C75 H94 0.9800 . ?
C75 H95 0.9800 . ?
C76 H96 0.9800 . ?
C76 H97 0.9800 . ?
C76 H98 0.9800 . ?
C77 C78 1.57(4) . ?
C77 H99 0.9800 . ?
C77 H100 0.9800 . ?
C77 H101 0.9800 . ?
C78 C79 1.42(4) . ?
C78 H102 0.9900 . ?
C78 H103 0.9900 . ?
C79 C80 1.61(3) . ?
C79 H104 0.9900 . ?
C79 H105 0.9900 . ?
C80 C81 1.57(3) . ?
C80 H106 0.9900 . ?
C80 H107 0.9900 . ?
C81 C82 1.57(4) . ?
C81 H108 0.9900 . ?
C81 H109 0.9900 . ?
C82 H110 0.9800 . ?
C82 H111 0.9800 . ?
C82 H112 0.9800 . ?
C83 H113 0.9800 . ?
C83 H114 0.9800 . ?
C83 H115 0.9800 . ?
C84 H116 0.9800 . ?
C84 H117 0.9800 . ?
C84 H118 0.9800 . ?
C85 H119 0.9800 . ?
C85 H120 0.9800 . ?
C85 H121 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C39 Al1 C1 124.4(4) . . ?
C39 Al1 I1 112.6(3) . . ?
C1 Al1 I1 122.4(3) . . ?
C39 Al1 Fe2 43.4(3) . . ?
C1 Al1 Fe2 118.0(3) . . ?
I1 Al1 Fe2 108.30(10) . . ?
C2 C1 C5 106.9(7) . . ?
C2 C1 Al1 119.2(6) . . ?
C5 C1 Al1 133.9(6) . . ?
C2 C1 Fe1 69.1(5) . . ?
C5 C1 Fe1 68.7(5) . . ?
Al1 C1 Fe1 128.5(4) . . ?
C3 C2 C1 109.0(7) . . ?
C3 C2 C11 127.0(8) . . ?
C1 C2 C11 123.8(8) . . ?
C3 C2 Fe1 69.7(5) . . ?
C1 C2 Fe1 70.1(5) . . ?
C11 C2 Fe1 130.7(6) . . ?
C2 C3 C4 107.8(7) . . ?
C2 C3 Fe1 69.9(5) . . ?
C4 C3 Fe1 69.5(5) . . ?
C2 C3 H1 126.1 . . ?
C4 C3 H1 126.1 . . ?
Fe1 C3 H1 126.1 . . ?
C3 C4 C5 108.6(8) . . ?
C3 C4 Fe1 69.9(5) . . ?
C5 C4 Fe1 69.5(5) . . ?
C3 C4 H2 125.7 . . ?
C5 C4 H2 125.7 . . ?
Fe1 C4 H2 126.5 . . ?
C4 C5 C1 107.7(7) . . ?
C4 C5 C25 123.8(7) . . ?
C1 C5 C25 127.9(8) . . ?
C4 C5 Fe1 69.5(5) . . ?
C1 C5 Fe1 70.2(5) . . ?
C25 C5 Fe1 132.6(8) . . ?
C10 Fe1 C5 107.9(4) . . ?
C10 Fe1 C4 125.3(4) . . ?
C5 Fe1 C4 41.0(3) . . ?
C10 Fe1 C6 41.1(4) . . ?
C5 Fe1 C6 127.0(4) . . ?
C4 Fe1 C6 163.9(4) . . ?
C10 Fe1 C3 161.7(4) . . ?
C5 Fe1 C3 69.0(3) . . ?
C4 Fe1 C3 40.7(3) . . ?
C6 Fe1 C3 154.8(4) . . ?
C10 Fe1 C8 67.4(4) . . ?
C5 Fe1 C8 153.8(4) . . ?
C4 Fe1 C8 119.1(4) . . ?
C6 Fe1 C8 67.6(4) . . ?
C3 Fe1 C8 107.0(4) . . ?
C10 Fe1 C7 67.9(4) . . ?
C5 Fe1 C7 164.2(4) . . ?
C4 Fe1 C7 153.9(4) . . ?
C6 Fe1 C7 40.0(4) . . ?
C3 Fe1 C7 120.0(4) . . ?
C8 Fe1 C7 40.2(4) . . ?
C10 Fe1 C2 156.8(4) . . ?
C5 Fe1 C2 68.7(4) . . ?
C4 Fe1 C2 68.1(3) . . ?
C6 Fe1 C2 121.4(4) . . ?
C3 Fe1 C2 40.5(3) . . ?
C8 Fe1 C2 125.9(3) . . ?
C7 Fe1 C2 108.8(4) . . ?
C10 Fe1 C9 39.8(4) . . ?
C5 Fe1 C9 119.7(4) . . ?
C4 Fe1 C9 107.0(4) . . ?
C6 Fe1 C9 67.8(4) . . ?
C3 Fe1 C9 124.8(4) . . ?
C8 Fe1 C9 40.1(4) . . ?
C7 Fe1 C9 67.5(4) . . ?
C2 Fe1 C9 162.2(4) . . ?
C10 Fe1 C1 121.5(4) . . ?
C5 Fe1 C1 41.1(3) . . ?
C4 Fe1 C1 68.8(3) . . ?
C6 Fe1 C1 109.1(4) . . ?
C3 Fe1 C1 68.8(4) . . ?
C8 Fe1 C1 163.5(4) . . ?
C7 Fe1 C1 126.9(4) . . ?
C2 Fe1 C1 40.8(3) . . ?
C9 Fe1 C1 155.3(4) . . ?
C7 C6 C10 107.1(10) . . ?
C7 C6 Fe1 70.2(6) . . ?
C10 C6 Fe1 68.7(6) . . ?
C7 C6 H3 126.5 . . ?
C10 C6 H3 126.5 . . ?
Fe1 C6 H3 126.2 . . ?
C6 C7 C8 108.3(9) . . ?
C6 C7 Fe1 69.8(6) . . ?
C8 C7 Fe1 69.8(6) . . ?
C6 C7 H4 125.8 . . ?
C8 C7 H4 125.8 . . ?
Fe1 C7 H4 126.1 . . ?
C9 C8 C7 108.3(9) . . ?
C9 C8 Fe1 70.5(6) . . ?
C7 C8 Fe1 69.9(6) . . ?
C9 C8 H5 125.8 . . ?
C7 C8 H5 125.8 . . ?
Fe1 C8 H5 125.3 . . ?
C10 C9 C8 107.7(10) . . ?
C10 C9 Fe1 68.7(6) . . ?
C8 C9 Fe1 69.4(6) . . ?
C10 C9 H6 126.2 . . ?
C8 C9 H6 126.2 . . ?
Fe1 C9 H6 127.3 . . ?
C9 C10 C6 108.6(9) . . ?
C9 C10 Fe1 71.5(6) . . ?
C6 C10 Fe1 70.2(6) . . ?
C9 C10 H7 125.7 . . ?
C6 C10 H7 125.7 . . ?
Fe1 C10 H7 124.2 . . ?
C12 C11 C16 119.6(8) . . ?
C12 C11 C2 119.4(8) . . ?
C16 C11 C2 120.8(8) . . ?
C11 C12 C13 121.5(8) . . ?
C11 C12 H8 119.3 . . ?
C13 C12 H8 119.3 . . ?
C14 C13 C12 117.8(8) . . ?
C14 C13 C17 123.1(8) . . ?
C12 C13 C17 119.0(8) . . ?
C13 C14 C15 122.3(8) . . ?
C13 C14 H9 118.8 . . ?
C15 C14 H9 118.8 . . ?
C16 C15 C14 117.9(8) . . ?
C16 C15 C21 121.8(8) . . ?
C14 C15 C21 120.3(8) . . ?
C11 C16 C15 120.9(8) . . ?
C11 C16 H10 119.6 . . ?
C15 C16 H10 119.6 . . ?
C20 C17 C18 109.8(9) . . ?
C20 C17 C19 107.6(8) . . ?
C18 C17 C19 108.2(9) . . ?
C20 C17 C13 109.8(8) . . ?
C18 C17 C13 109.9(8) . . ?
C19 C17 C13 111.6(8) . . ?
C17 C18 H11 109.5 . . ?
C17 C18 H12 109.5 . . ?
H11 C18 H12 109.5 . . ?
C17 C18 H13 109.5 . . ?
H11 C18 H13 109.5 . . ?
H12 C18 H13 109.5 . . ?
C17 C19 H14 109.5 . . ?
C17 C19 H15 109.5 . . ?
H14 C19 H15 109.5 . . ?
C17 C19 H16 109.5 . . ?
H14 C19 H16 109.5 . . ?
H15 C19 H16 109.5 . . ?
C17 C20 H17 109.5 . . ?
C17 C20 H18 109.5 . . ?
H17 C20 H18 109.5 . . ?
C17 C20 H19 109.5 . . ?
H17 C20 H19 109.5 . . ?
H18 C20 H19 109.5 . . ?
C22 C21 C24 110.1(9) . . ?
C22 C21 C23 109.9(8) . . ?
C24 C21 C23 107.4(8) . . ?
C22 C21 C15 109.4(8) . . ?
C24 C21 C15 112.4(8) . . ?
C23 C21 C15 107.6(8) . . ?
C21 C22 H20 109.5 . . ?
C21 C22 H21 109.5 . . ?
H20 C22 H21 109.5 . . ?
C21 C22 H22 109.5 . . ?
H20 C22 H22 109.5 . . ?
H21 C22 H22 109.5 . . ?
C21 C23 H23 109.5 . . ?
C21 C23 H24 109.5 . . ?
H23 C23 H24 109.5 . . ?
C21 C23 H25 109.5 . . ?
H23 C23 H25 109.5 . . ?
H24 C23 H25 109.5 . . ?
C21 C24 H26 109.5 . . ?
C21 C24 H27 109.5 . . ?
H26 C24 H27 109.5 . . ?
C21 C24 H28 109.5 . . ?
H26 C24 H28 109.5 . . ?
H27 C24 H28 109.5 . . ?
C26 C25 C30 119.1(8) . . ?
C26 C25 C5 117.8(8) . . ?
C30 C25 C5 123.1(8) . . ?
C27 C26 C25 121.9(8) . . ?
C27 C26 H29 119.1 . . ?
C25 C26 H29 119.0 . . ?
C26 C27 C28 117.6(9) . . ?
C26 C27 C31 120.8(9) . . ?
C28 C27 C31 121.6(8) . . ?
C29 C28 C27 122.9(8) . . ?
C29 C28 H30 118.5 . . ?
C27 C28 H30 118.6 . . ?
C28 C29 C30 117.5(8) . . ?
C28 C29 C35 122.2(8) . . ?
C30 C29 C35 120.3(8) . . ?
C25 C30 C29 121.0(8) . . ?
C25 C30 H31 119.5 . . ?
C29 C30 H31 119.5 . . ?
C32 C31 C34 115.7(15) . . ?
C84 C31 C27 113.5(13) . . ?
C32 C31 C27 107.8(12) . . ?
C34 C31 C27 109.5(10) . . ?
C84 C31 C83 113.3(16) . . ?
C27 C31 C83 111.3(14) . . ?
C32 C31 C33 109.6(13) . . ?
C34 C31 C33 104.1(14) . . ?
C27 C31 C33 110.0(11) . . ?
C84 C31 C85 105.7(17) . . ?
C27 C31 C85 110.9(12) . . ?
C83 C31 C85 101.2(17) . . ?
C31 C32 H32 109.5 . . ?
C31 C32 H33 109.5 . . ?
H32 C32 H33 109.5 . . ?
C31 C32 H34 109.5 . . ?
H32 C32 H34 109.5 . . ?
H33 C32 H34 109.5 . . ?
C31 C33 H35 109.5 . . ?
C31 C33 H36 109.5 . . ?
H35 C33 H36 109.5 . . ?
C31 C33 H37 109.5 . . ?
H35 C33 H37 109.5 . . ?
H36 C33 H37 109.5 . . ?
C31 C34 H38 109.5 . . ?
C31 C34 H39 109.5 . . ?
H38 C34 H39 109.5 . . ?
C31 C34 H40 109.5 . . ?
H38 C34 H40 109.5 . . ?
H39 C34 H40 109.5 . . ?
C38 C35 C36 108.6(9) . . ?
C38 C35 C37 109.1(9) . . ?
C36 C35 C37 108.3(10) . . ?
C38 C35 C29 112.2(9) . . ?
C36 C35 C29 108.5(8) . . ?
C37 C35 C29 110.0(8) . . ?
C35 C36 H41 109.5 . . ?
C35 C36 H42 109.5 . . ?
H41 C36 H42 109.5 . . ?
C35 C36 H43 109.5 . . ?
H41 C36 H43 109.5 . . ?
H42 C36 H43 109.5 . . ?
C35 C37 H44 109.5 . . ?
C35 C37 H45 109.5 . . ?
H44 C37 H45 109.5 . . ?
C35 C37 H46 109.5 . . ?
H44 C37 H46 109.5 . . ?
H45 C37 H46 109.5 . . ?
C35 C38 H47 109.5 . . ?
C35 C38 H48 109.5 . . ?
H47 C38 H48 109.5 . . ?
C35 C38 H49 109.5 . . ?
H47 C38 H49 109.5 . . ?
H48 C38 H49 109.5 . . ?
C40 C39 C43 105.8(9) . . ?
C40 C39 Al1 125.3(7) . . ?
C43 C39 Al1 118.4(7) . . ?
C40 C39 Fe2 68.9(5) . . ?
C43 C39 Fe2 69.3(5) . . ?
Al1 C39 Fe2 97.4(4) . . ?
C39 C40 C41 109.1(10) . . ?
C39 C40 Fe2 71.0(5) . . ?
C41 C40 Fe2 69.5(6) . . ?
C39 C40 H50 125.4 . . ?
C41 C40 H50 125.4 . . ?
Fe2 C40 H50 125.6 . . ?
C40 C41 C42 107.5(9) . . ?
C40 C41 Fe2 70.0(5) . . ?
C42 C41 Fe2 70.7(5) . . ?
C40 C41 H51 126.2 . . ?
C42 C41 H51 126.2 . . ?
Fe2 C41 H51 124.7 . . ?
C43 C42 C41 107.3(9) . . ?
C43 C42 Fe2 70.2(5) . . ?
C41 C42 Fe2 68.5(5) . . ?
C43 C42 H52 126.3 . . ?
C41 C42 H52 126.3 . . ?
Fe2 C42 H52 126.5 . . ?
C42 C43 C39 110.2(9) . . ?
C42 C43 Fe2 70.7(5) . . ?
C39 C43 Fe2 70.1(5) . . ?
C42 C43 H53 124.9 . . ?
C39 C43 H53 124.9 . . ?
Fe2 C43 H53 125.8 . . ?
C41 Fe2 C44 108.1(4) . . ?
C41 Fe2 C40 40.5(4) . . ?
C44 Fe2 C40 138.5(3) . . ?
C41 Fe2 C45 105.6(4) . . ?
C44 Fe2 C45 40.5(3) . . ?
C40 Fe2 C45 110.7(4) . . ?
C41 Fe2 C46 134.4(4) . . ?
C44 Fe2 C46 67.7(3) . . ?
C40 Fe2 C46 111.9(4) . . ?
C45 Fe2 C46 40.6(3) . . ?
C41 Fe2 C43 67.1(4) . . ?
C44 Fe2 C43 135.8(4) . . ?
C40 Fe2 C43 67.1(4) . . ?
C45 Fe2 C43 171.4(4) . . ?
C46 Fe2 C43 147.9(4) . . ?
C41 Fe2 C42 40.8(4) . . ?
C44 Fe2 C42 107.5(4) . . ?
C40 Fe2 C42 67.8(4) . . ?
C45 Fe2 C42 132.4(4) . . ?
C46 Fe2 C42 172.9(4) . . ?
C43 Fe2 C42 39.0(4) . . ?
C41 Fe2 C47 173.7(4) . . ?
C44 Fe2 C47 67.6(3) . . ?
C40 Fe2 C47 140.1(4) . . ?
C45 Fe2 C47 68.1(3) . . ?
C46 Fe2 C47 40.2(3) . . ?
C43 Fe2 C47 119.2(3) . . ?
C42 Fe2 C47 144.1(4) . . ?
C41 Fe2 C39 68.0(4) . . ?
C44 Fe2 C39 175.2(4) . . ?
C40 Fe2 C39 40.0(4) . . ?
C45 Fe2 C39 142.4(4) . . ?
C46 Fe2 C39 116.9(4) . . ?
C43 Fe2 C39 40.6(4) . . ?
C42 Fe2 C39 67.7(4) . . ?
C47 Fe2 C39 116.4(4) . . ?
C41 Fe2 C48 139.5(4) . . ?
C44 Fe2 C48 40.8(3) . . ?
C40 Fe2 C48 179.1(4) . . ?
C45 Fe2 C48 68.4(3) . . ?
C46 Fe2 C48 67.4(4) . . ?
C43 Fe2 C48 113.9(4) . . ?
C42 Fe2 C48 112.8(4) . . ?
C47 Fe2 C48 39.7(3) . . ?
C39 Fe2 C48 140.7(4) . . ?
C41 Fe2 Al1 105.6(3) . . ?
C44 Fe2 Al1 145.3(2) . . ?
C40 Fe2 Al1 68.9(3) . . ?
C45 Fe2 Al1 121.0(3) . . ?
C46 Fe2 Al1 82.9(3) . . ?
C43 Fe2 Al1 66.6(3) . . ?
C42 Fe2 Al1 103.2(3) . . ?
C47 Fe2 Al1 78.0(2) . . ?
C39 Fe2 Al1 39.2(3) . . ?
C48 Fe2 Al1 111.5(3) . . ?
C45 C44 C48 109.0(7) . . ?
C45 C44 Fe2 70.5(5) . . ?
C48 C44 Fe2 71.0(5) . . ?
C45 C44 H54 125.5 . . ?
C48 C44 H54 125.5 . . ?
Fe2 C44 H54 124.6 . . ?
C44 C45 C46 106.7(8) . . ?
C44 C45 C49 127.5(8) . . ?
C46 C45 C49 125.7(8) . . ?
C44 C45 Fe2 69.0(5) . . ?
C46 C45 Fe2 69.8(5) . . ?
C49 C45 Fe2 122.3(6) . . ?
C47 C46 C45 108.5(8) . . ?
C47 C46 Fe2 70.2(5) . . ?
C45 C46 Fe2 69.6(5) . . ?
C47 C46 H55 125.7 . . ?
C45 C46 H55 125.7 . . ?
Fe2 C46 H55 126.0 . . ?
C48 C47 C46 108.7(8) . . ?
C48 C47 Fe2 70.4(5) . . ?
C46 C47 Fe2 69.6(5) . . ?
C48 C47 H56 125.6 . . ?
C46 C47 H56 125.6 . . ?
Fe2 C47 H56 125.9 . . ?
C47 C48 C44 107.1(8) . . ?
C47 C48 C63 126.9(8) . . ?
C44 C48 C63 125.9(8) . . ?
C47 C48 Fe2 69.9(5) . . ?
C44 C48 Fe2 68.2(5) . . ?
C63 C48 Fe2 128.6(6) . . ?
C54 C49 C50 118.3(9) . . ?
C54 C49 C45 119.9(8) . . ?
C50 C49 C45 121.8(9) . . ?
C51 C50 C49 121.4(9) . . ?
C51 C50 H57 119.3 . . ?
C49 C50 H57 119.3 . . ?
C50 C51 C52 118.6(9) . . ?
C50 C51 C55 119.0(9) . . ?
C52 C51 C55 122.4(9) . . ?
C51 C52 C53 122.8(8) . . ?
C51 C52 H58 118.6 . . ?
C53 C52 H58 118.6 . . ?
C52 C53 C54 117.5(9) . . ?
C52 C53 C59 121.2(9) . . ?
C54 C53 C59 121.3(9) . . ?
C53 C54 C49 121.4(9) . . ?
C53 C54 H59 119.3 . . ?
C49 C54 H59 119.3 . . ?
C58 C55 C56 109.5(9) . . ?
C58 C55 C57 111.0(9) . . ?
C56 C55 C57 107.6(9) . . ?
C58 C55 C51 109.9(8) . . ?
C56 C55 C51 111.4(9) . . ?
C57 C55 C51 107.4(8) . . ?
C55 C56 H60 109.5 . . ?
C55 C56 H61 109.5 . . ?
H60 C56 H61 109.5 . . ?
C55 C56 H62 109.5 . . ?
H60 C56 H62 109.5 . . ?
H61 C56 H62 109.5 . . ?
C55 C57 H63 109.5 . . ?
C55 C57 H64 109.5 . . ?
H63 C57 H64 109.5 . . ?
C55 C57 H65 109.5 . . ?
H63 C57 H65 109.5 . . ?
H64 C57 H65 109.5 . . ?
C55 C58 H66 109.5 . . ?
C55 C58 H67 109.5 . . ?
H66 C58 H67 109.5 . . ?
C55 C58 H68 109.5 . . ?
H66 C58 H68 109.5 . . ?
H67 C58 H68 109.5 . . ?
C62 C59 C61 108.4(9) . . ?
C62 C59 C60 110.8(9) . . ?
C61 C59 C60 108.7(8) . . ?
C62 C59 C53 112.6(8) . . ?
C61 C59 C53 108.9(8) . . ?
C60 C59 C53 107.3(8) . . ?
C59 C60 H69 109.5 . . ?
C59 C60 H70 109.5 . . ?
H69 C60 H70 109.5 . . ?
C59 C60 H71 109.5 . . ?
H69 C60 H71 109.5 . . ?
H70 C60 H71 109.5 . . ?
C59 C61 H72 109.5 . . ?
C59 C61 H73 109.5 . . ?
H72 C61 H73 109.5 . . ?
C59 C61 H74 109.5 . . ?
H72 C61 H74 109.5 . . ?
H73 C61 H74 109.5 . . ?
C59 C62 H75 109.5 . . ?
C59 C62 H76 109.5 . . ?
H75 C62 H76 109.5 . . ?
C59 C62 H77 109.5 . . ?
H75 C62 H77 109.5 . . ?
H76 C62 H77 109.5 . . ?
C68 C63 C64 118.6(9) . . ?
C68 C63 C48 120.7(8) . . ?
C64 C63 C48 120.6(8) . . ?
C65 C64 C63 121.7(8) . . ?
C65 C64 H78 119.2 . . ?
C63 C64 H78 119.2 . . ?
C64 C65 C66 117.3(8) . . ?
C64 C65 C69 123.4(8) . . ?
C66 C65 C69 119.2(8) . . ?
C67 C66 C65 122.9(8) . . ?
C67 C66 H79 118.6 . . ?
C65 C66 H79 118.6 . . ?
C66 C67 C68 117.8(8) . . ?
C66 C67 C73 121.6(8) . . ?
C68 C67 C73 120.5(8) . . ?
C67 C68 C63 121.7(8) . . ?
C67 C68 H80 119.2 . . ?
C63 C68 H80 119.2 . . ?
C71 C69 C70 108.5(8) . . ?
C71 C69 C72 110.8(8) . . ?
C70 C69 C72 109.2(8) . . ?
C71 C69 C65 106.3(8) . . ?
C70 C69 C65 111.8(8) . . ?
C72 C69 C65 110.3(7) . . ?
C69 C70 H81 109.5 . . ?
C69 C70 H82 109.5 . . ?
H81 C70 H82 109.5 . . ?
C69 C70 H83 109.5 . . ?
H81 C70 H83 109.5 . . ?
H82 C70 H83 109.5 . . ?
C69 C71 H84 109.5 . . ?
C69 C71 H85 109.5 . . ?
H84 C71 H85 109.5 . . ?
C69 C71 H86 109.5 . . ?
H84 C71 H86 109.5 . . ?
H85 C71 H86 109.5 . . ?
C69 C72 H87 109.5 . . ?
C69 C72 H88 109.5 . . ?
H87 C72 H88 109.5 . . ?
C69 C72 H89 109.5 . . ?
H87 C72 H89 109.5 . . ?
H88 C72 H89 109.5 . . ?
C74 C73 C76 107.8(9) . . ?
C74 C73 C75 111.8(11) . . ?
C76 C73 C75 107.1(10) . . ?
C74 C73 C67 107.8(8) . . ?
C76 C73 C67 112.5(8) . . ?
C75 C73 C67 109.9(8) . . ?
C73 C74 H90 109.5 . . ?
C73 C74 H91 109.5 . . ?
H90 C74 H91 109.5 . . ?
C73 C74 H92 109.5 . . ?
H90 C74 H92 109.5 . . ?
H91 C74 H92 109.5 . . ?
C73 C75 H93 109.5 . . ?
C73 C75 H94 109.5 . . ?
H93 C75 H94 109.5 . . ?
C73 C75 H95 109.5 . . ?
H93 C75 H95 109.5 . . ?
H94 C75 H95 109.5 . . ?
C73 C76 H96 109.5 . . ?
C73 C76 H97 109.5 . . ?
H96 C76 H97 109.5 . . ?
C73 C76 H98 109.5 . . ?
H96 C76 H98 109.5 . . ?
H97 C76 H98 109.5 . . ?
C78 C77 H99 109.5 . . ?
C78 C77 H100 109.5 . . ?
H99 C77 H100 109.5 . . ?
C78 C77 H101 109.5 . . ?
H99 C77 H101 109.5 . . ?
H100 C77 H101 109.5 . . ?
C79 C78 C77 110(3) . . ?
C79 C78 H102 109.7 . . ?
C77 C78 H102 109.7 . . ?
C79 C78 H103 109.7 . . ?
C77 C78 H103 109.7 . . ?
H102 C78 H103 108.2 . . ?
C78 C79 C80 113(2) . . ?
C78 C79 H104 108.9 . . ?
C80 C79 H104 108.9 . . ?
C78 C79 H105 108.9 . . ?
C80 C79 H105 108.9 . . ?
H104 C79 H105 107.7 . . ?
C81 C80 C79 105(2) . . ?
C81 C80 H106 110.7 . . ?
C79 C80 H106 110.7 . . ?
C81 C80 H107 110.7 . . ?
C79 C80 H107 110.7 . . ?
H106 C80 H107 108.8 . . ?
C82 C81 C80 105(2) . . ?
C82 C81 H108 110.8 . . ?
C80 C81 H108 110.8 . . ?
C82 C81 H109 110.8 . . ?
C80 C81 H109 110.8 . . ?
H108 C81 H109 108.9 . . ?
C81 C82 H110 109.5 . . ?
C81 C82 H111 109.5 . . ?
H110 C82 H111 109.5 . . ?
C81 C82 H112 109.5 . . ?
H110 C82 H112 109.5 . . ?
H111 C82 H112 109.5 . . ?
C31 C83 H113 109.5 . . ?
C31 C83 H114 109.5 . . ?
H113 C83 H114 109.5 . . ?
C31 C83 H115 109.5 . . ?
H113 C83 H115 109.5 . . ?
H114 C83 H115 109.5 . . ?
C31 C84 H116 109.5 . . ?
C31 C84 H117 109.5 . . ?
H116 C84 H117 109.5 . . ?
C31 C84 H118 109.5 . . ?
H116 C84 H118 109.5 . . ?
H117 C84 H118 109.5 . . ?
C31 C85 H119 109.5 . . ?
C31 C85 H120 109.5 . . ?
H119 C85 H120 109.5 . . ?
C31 C85 H121 109.5 . . ?
H119 C85 H121 109.5 . . ?
H120 C85 H121 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 0.4(10) . . . . ?
Al1 C1 C2 C3 -177.7(7) . . . . ?
Fe1 C1 C2 C3 58.9(7) . . . . ?
C5 C1 C2 C11 175.2(8) . . . . ?
Al1 C1 C2 C11 -2.9(11) . . . . ?
Fe1 C1 C2 C11 -126.3(8) . . . . ?
C5 C1 C2 Fe1 -58.5(6) . . . . ?
Al1 C1 C2 Fe1 123.4(6) . . . . ?
C1 C2 C3 C4 0.2(11) . . . . ?
C11 C2 C3 C4 -174.4(8) . . . . ?
Fe1 C2 C3 C4 59.4(7) . . . . ?
C1 C2 C3 Fe1 -59.2(6) . . . . ?
C11 C2 C3 Fe1 126.3(9) . . . . ?
C2 C3 C4 C5 -0.7(11) . . . . ?
Fe1 C3 C4 C5 58.9(7) . . . . ?
C2 C3 C4 Fe1 -59.6(7) . . . . ?
C3 C4 C5 C1 1.0(11) . . . . ?
Fe1 C4 C5 C1 60.1(6) . . . . ?
C3 C4 C5 C25 172.7(10) . . . . ?
Fe1 C4 C5 C25 -128.2(11) . . . . ?
C3 C4 C5 Fe1 -59.1(7) . . . . ?
C2 C1 C5 C4 -0.9(10) . . . . ?
Al1 C1 C5 C4 176.9(7) . . . . ?
Fe1 C1 C5 C4 -59.7(7) . . . . ?
C2 C1 C5 C25 -172.1(10) . . . . ?
Al1 C1 C5 C25 5.7(16) . . . . ?
Fe1 C1 C5 C25 129.1(11) . . . . ?
C2 C1 C5 Fe1 58.8(6) . . . . ?
Al1 C1 C5 Fe1 -123.5(8) . . . . ?
C10 C6 C7 C8 -0.3(11) . . . . ?
Fe1 C6 C7 C8 -59.4(7) . . . . ?
C10 C6 C7 Fe1 59.1(7) . . . . ?
C6 C7 C8 C9 -0.9(11) . . . . ?
Fe1 C7 C8 C9 -60.3(7) . . . . ?
C6 C7 C8 Fe1 59.4(7) . . . . ?
C7 C8 C9 C10 1.8(11) . . . . ?
Fe1 C8 C9 C10 -58.2(7) . . . . ?
C7 C8 C9 Fe1 60.0(7) . . . . ?
C8 C9 C10 C6 -2.0(11) . . . . ?
Fe1 C9 C10 C6 -60.6(7) . . . . ?
C8 C9 C10 Fe1 58.6(7) . . . . ?
C7 C6 C10 C9 1.5(11) . . . . ?
Fe1 C6 C10 C9 61.5(7) . . . . ?
C7 C6 C10 Fe1 -60.0(7) . . . . ?
C3 C2 C11 C12 50.3(13) . . . . ?
C1 C2 C11 C12 -123.5(9) . . . . ?
Fe1 C2 C11 C12 144.5(7) . . . . ?
C3 C2 C11 C16 -135.0(10) . . . . ?
C1 C2 C11 C16 51.2(12) . . . . ?
Fe1 C2 C11 C16 -40.8(12) . . . . ?
C16 C11 C12 C13 -0.6(13) . . . . ?
C2 C11 C12 C13 174.2(8) . . . . ?
C11 C12 C13 C14 -0.7(13) . . . . ?
C11 C12 C13 C17 -176.9(8) . . . . ?
C12 C13 C14 C15 2.2(14) . . . . ?
C17 C13 C14 C15 178.2(9) . . . . ?
C13 C14 C15 C16 -2.2(14) . . . . ?
C13 C14 C15 C21 179.8(8) . . . . ?
C12 C11 C16 C15 0.5(13) . . . . ?
C2 C11 C16 C15 -174.2(8) . . . . ?
C14 C15 C16 C11 0.9(13) . . . . ?
C21 C15 C16 C11 178.7(8) . . . . ?
C14 C13 C17 C20 124.5(10) . . . . ?
C12 C13 C17 C20 -59.5(11) . . . . ?
C14 C13 C17 C18 -114.7(10) . . . . ?
C12 C13 C17 C18 61.3(11) . . . . ?
C14 C13 C17 C19 5.3(13) . . . . ?
C12 C13 C17 C19 -178.7(9) . . . . ?
C16 C15 C21 C22 -118.2(10) . . . . ?
C14 C15 C21 C22 59.7(11) . . . . ?
C16 C15 C21 C24 4.4(12) . . . . ?
C14 C15 C21 C24 -177.7(9) . . . . ?
C16 C15 C21 C23 122.5(9) . . . . ?
C14 C15 C21 C23 -59.7(11) . . . . ?
C4 C5 C25 C26 -44.4(15) . . . . ?
C1 C5 C25 C26 125.4(10) . . . . ?
Fe1 C5 C25 C26 -136.9(8) . . . . ?
C4 C5 C25 C30 138.1(10) . . . . ?
C1 C5 C25 C30 -52.0(16) . . . . ?
Fe1 C5 C25 C30 45.6(13) . . . . ?
C30 C25 C26 C27 -0.1(14) . . . . ?
C5 C25 C26 C27 -177.7(9) . . . . ?
C25 C26 C27 C28 -0.9(13) . . . . ?
C25 C26 C27 C31 176.7(9) . . . . ?
C26 C27 C28 C29 0.4(13) . . . . ?
C31 C27 C28 C29 -177.1(8) . . . . ?
C27 C28 C29 C30 1.0(13) . . . . ?
C27 C28 C29 C35 -177.1(8) . . . . ?
C26 C25 C30 C29 1.7(13) . . . . ?
C5 C25 C30 C29 179.1(9) . . . . ?
C28 C29 C30 C25 -2.1(13) . . . . ?
C35 C29 C30 C25 176.1(8) . . . . ?
C26 C27 C31 C84 128.3(16) . . . . ?
C28 C27 C31 C84 -54.3(18) . . . . ?
C26 C27 C31 C32 -80.3(14) . . . . ?
C28 C27 C31 C32 97.2(14) . . . . ?
C26 C27 C31 C34 46.4(16) . . . . ?
C28 C27 C31 C34 -136.2(14) . . . . ?
C26 C27 C31 C83 -102.5(16) . . . . ?
C28 C27 C31 C83 74.9(17) . . . . ?
C26 C27 C31 C33 160.3(12) . . . . ?
C28 C27 C31 C33 -22.3(15) . . . . ?
C26 C27 C31 C85 9.4(18) . . . . ?
C28 C27 C31 C85 -173.2(15) . . . . ?
C28 C29 C35 C38 13.0(14) . . . . ?
C30 C29 C35 C38 -165.1(10) . . . . ?
C28 C29 C35 C36 -107.1(10) . . . . ?
C30 C29 C35 C36 74.8(11) . . . . ?
C28 C29 C35 C37 134.6(9) . . . . ?
C30 C29 C35 C37 -43.5(12) . . . . ?
C43 C39 C40 C41 0.6(10) . . . . ?
Al1 C39 C40 C41 -143.3(8) . . . . ?
Fe2 C39 C40 C41 -59.2(7) . . . . ?
C43 C39 C40 Fe2 59.8(6) . . . . ?
Al1 C39 C40 Fe2 -84.0(7) . . . . ?
C39 C40 C41 C42 -0.9(11) . . . . ?
Fe2 C40 C41 C42 -61.1(6) . . . . ?
C39 C40 C41 Fe2 60.2(7) . . . . ?
C40 C41 C42 C43 0.9(10) . . . . ?
Fe2 C41 C42 C43 -59.8(6) . . . . ?
C40 C41 C42 Fe2 60.6(7) . . . . ?
C41 C42 C43 C39 -0.5(10) . . . . ?
Fe2 C42 C43 C39 -59.2(6) . . . . ?
C41 C42 C43 Fe2 58.7(6) . . . . ?
C40 C39 C43 C42 0.0(10) . . . . ?
Al1 C39 C43 C42 146.8(7) . . . . ?
Fe2 C39 C43 C42 59.5(6) . . . . ?
C40 C39 C43 Fe2 -59.6(6) . . . . ?
Al1 C39 C43 Fe2 87.2(6) . . . . ?
C48 C44 C45 C46 1.0(9) . . . . ?
Fe2 C44 C45 C46 -59.9(6) . . . . ?
C48 C44 C45 C49 176.1(8) . . . . ?
Fe2 C44 C45 C49 115.3(9) . . . . ?
C48 C44 C45 Fe2 60.9(6) . . . . ?
C44 C45 C46 C47 -0.3(9) . . . . ?
C49 C45 C46 C47 -175.6(8) . . . . ?
Fe2 C45 C46 C47 -59.7(6) . . . . ?
C44 C45 C46 Fe2 59.4(6) . . . . ?
C49 C45 C46 Fe2 -115.9(8) . . . . ?
C45 C46 C47 C48 -0.5(10) . . . . ?
Fe2 C46 C47 C48 -59.8(6) . . . . ?
C45 C46 C47 Fe2 59.3(6) . . . . ?
C46 C47 C48 C44 1.0(9) . . . . ?
Fe2 C47 C48 C44 -58.2(6) . . . . ?
C46 C47 C48 C63 -177.0(8) . . . . ?
Fe2 C47 C48 C63 123.7(9) . . . . ?
C46 C47 C48 Fe2 59.3(6) . . . . ?
C45 C44 C48 C47 -1.2(9) . . . . ?
Fe2 C44 C48 C47 59.3(6) . . . . ?
C45 C44 C48 C63 176.8(8) . . . . ?
Fe2 C44 C48 C63 -122.7(8) . . . . ?
C45 C44 C48 Fe2 -60.5(6) . . . . ?
C44 C45 C49 C54 171.0(8) . . . . ?
C46 C45 C49 C54 -14.7(13) . . . . ?
Fe2 C45 C49 C54 -101.9(9) . . . . ?
C44 C45 C49 C50 -11.5(14) . . . . ?
C46 C45 C49 C50 162.8(9) . . . . ?
Fe2 C45 C49 C50 75.6(11) . . . . ?
C54 C49 C50 C51 0.9(14) . . . . ?
C45 C49 C50 C51 -176.7(8) . . . . ?
C49 C50 C51 C52 -0.8(14) . . . . ?
C49 C50 C51 C55 176.2(9) . . . . ?
C50 C51 C52 C53 0.8(14) . . . . ?
C55 C51 C52 C53 -176.1(8) . . . . ?
C51 C52 C53 C54 -0.8(13) . . . . ?
C51 C52 C53 C59 178.9(8) . . . . ?
C52 C53 C54 C49 0.9(13) . . . . ?
C59 C53 C54 C49 -178.9(8) . . . . ?
C50 C49 C54 C53 -0.9(13) . . . . ?
C45 C49 C54 C53 176.7(8) . . . . ?
C50 C51 C55 C58 63.0(12) . . . . ?
C52 C51 C55 C58 -120.2(10) . . . . ?
C50 C51 C55 C56 -175.4(9) . . . . ?
C52 C51 C55 C56 1.4(13) . . . . ?
C50 C51 C55 C57 -57.9(12) . . . . ?
C52 C51 C55 C57 119.0(10) . . . . ?
C52 C53 C59 C62 -169.7(9) . . . . ?
C54 C53 C59 C62 10.0(13) . . . . ?
C52 C53 C59 C61 -49.4(12) . . . . ?
C54 C53 C59 C61 130.3(10) . . . . ?
C52 C53 C59 C60 68.0(11) . . . . ?
C54 C53 C59 C60 -112.2(10) . . . . ?
C47 C48 C63 C68 -44.4(13) . . . . ?
C44 C48 C63 C68 138.0(9) . . . . ?
Fe2 C48 C63 C68 48.4(12) . . . . ?
C47 C48 C63 C64 133.0(9) . . . . ?
C44 C48 C63 C64 -44.7(12) . . . . ?
Fe2 C48 C63 C64 -134.2(8) . . . . ?
C68 C63 C64 C65 1.5(13) . . . . ?
C48 C63 C64 C65 -175.9(8) . . . . ?
C63 C64 C65 C66 -2.7(12) . . . . ?
C63 C64 C65 C69 176.6(8) . . . . ?
C64 C65 C66 C67 1.3(13) . . . . ?
C69 C65 C66 C67 -178.0(8) . . . . ?
C65 C66 C67 C68 1.4(13) . . . . ?
C65 C66 C67 C73 -175.9(8) . . . . ?
C66 C67 C68 C63 -2.6(13) . . . . ?
C73 C67 C68 C63 174.7(8) . . . . ?
C64 C63 C68 C67 1.3(13) . . . . ?
C48 C63 C68 C67 178.7(8) . . . . ?
C64 C65 C69 C71 -113.1(10) . . . . ?
C66 C65 C69 C71 66.2(10) . . . . ?
C64 C65 C69 C70 5.1(12) . . . . ?
C66 C65 C69 C70 -175.6(8) . . . . ?
C64 C65 C69 C72 126.8(9) . . . . ?
C66 C65 C69 C72 -53.9(11) . . . . ?
C66 C67 C73 C74 102.0(11) . . . . ?
C68 C67 C73 C74 -75.2(12) . . . . ?
C66 C67 C73 C76 -16.8(13) . . . . ?
C68 C67 C73 C76 166.0(9) . . . . ?
C66 C67 C73 C75 -136.0(11) . . . . ?
C68 C67 C73 C75 46.8(13) . . . . ?
C77 C78 C79 C80 172(2) . . . . ?
C78 C79 C80 C81 160(2) . . . . ?
C79 C80 C81 C82 170(2) . . . . ?

_refine_diff_density_max         1.351
_refine_diff_density_min         -0.940
_refine_diff_density_rms         0.131

####################################################################### 
# 
# 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_2b_thf
_audit_block_doi                 10.5517/ccdc.csd.cc2lm4ky
_database_code_depnum_ccdc_archive 'CCDC 2401680'
loop_
_audit_author_name
_audit_author_address
'Takahiro Sasamori'
;University of Tsukuba, JAPAN
Japan
;
_audit_update_record             
;
2024-11-11 deposited with the CCDC.	2025-01-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H57 Al Br2 Fe O, 1.5 (C6H6)'
_chemical_formula_sum            'C51 H66 Al Br2 Fe O'
_chemical_formula_weight         937.68

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8469(2)
_cell_length_b                   14.9905(3)
_cell_length_c                   16.4903(3)
_cell_angle_alpha                103.731(2)
_cell_angle_beta                 90.9670(10)
_cell_angle_gamma                92.201(2)
_cell_volume                     2361.97(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    34792
_cell_measurement_theta_min      2.0670
_cell_measurement_theta_max      28.6560

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_F_000             978
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_crystal_size_rad          0.150
_exptl_absorpt_coefficient_mu    2.064
_shelx_estimated_absorpt_T_min   0.683
_shelx_estimated_absorpt_T_max   0.820
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_correction_T_min  0.683
_exptl_absorpt_correction_T_max  0.820
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.90 (Rigaku Oxford Diffraction, 2023)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Incoatec ImS'
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            40078
_diffrn_reflns_av_unetI/netI     0.0107
_diffrn_reflns_av_R_equivalents  0.0142
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.652
_diffrn_reflns_theta_max         28.641
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.929
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.929
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11275
_reflns_number_gt                10391
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_cell_refinement       
'CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)'
_computing_data_reduction        
'CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Yadokari-XG 2011 (Wakita Nemoto et al., 2011)'
_computing_publication_material  'Yadokari-XG 2011 (Wakita Nemoto et al., 2011)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0339P)²+1.2711P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11275
_refine_ls_number_parameters     517
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0262
_refine_ls_wR_factor_ref         0.0673
_refine_ls_wR_factor_gt          0.0659
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.41116(4) 0.46026(3) 0.31212(3) 0.02351(9) Uani 1 1 d . . . . .
Br1 Br 0.60992(2) 0.41662(2) 0.24290(2) 0.03309(5) Uani 1 1 d . . . . .
Br2 Br 0.45687(2) 0.57815(2) 0.42866(2) 0.03566(5) Uani 1 1 d . . . . .
O1 O 0.37124(10) 0.36163(7) 0.35992(6) 0.0249(2) Uani 1 1 d . . . . .
C1 C 0.45657(16) 0.28323(10) 0.36282(10) 0.0278(3) Uani 1 1 d . . . . .
H1 H 0.547619 0.305314 0.387525 0.033 Uiso 1 1 calc R U . . .
H2 H 0.467623 0.244178 0.306015 0.033 Uiso 1 1 calc R U . . .
C2 C 0.38077(17) 0.22958(11) 0.41734(10) 0.0303(3) Uani 1 1 d . . . . .
H3 H 0.418957 0.245420 0.475149 0.036 Uiso 1 1 calc R U . . .
H4 H 0.385469 0.162516 0.394294 0.036 Uiso 1 1 calc R U . . .
C3 C 0.23375(17) 0.26005(11) 0.41490(10) 0.0312(3) Uani 1 1 d . . . . .
H5 H 0.183722 0.224822 0.364068 0.037 Uiso 1 1 calc R U . . .
H6 H 0.184366 0.252378 0.464769 0.037 Uiso 1 1 calc R U . . .
C4 C 0.25235(15) 0.36081(11) 0.41407(10) 0.0275(3) Uani 1 1 d . . . . .
H7 H 0.170793 0.382780 0.390172 0.033 Uiso 1 1 calc R U . . .
H8 H 0.271557 0.399419 0.471016 0.033 Uiso 1 1 calc R U . . .
C5 C 0.24899(14) 0.47853(9) 0.24906(8) 0.0210(3) Uani 1 1 d . . . . .
C6 C 0.13563(14) 0.41440(9) 0.21554(8) 0.0210(3) Uani 1 1 d . . . . .
C7 C 0.02833(14) 0.46387(10) 0.18837(9) 0.0229(3) Uani 1 1 d . . . . .
H9 H -0.057077 0.438150 0.164528 0.028 Uiso 1 1 calc R U . . .
C8 C 0.07254(14) 0.55848(10) 0.20348(9) 0.0232(3) Uani 1 1 d . . . . .
H10 H 0.021736 0.606542 0.191315 0.028 Uiso 1 1 calc R U . . .
C9 C 0.20709(14) 0.56814(10) 0.24023(9) 0.0220(3) Uani 1 1 d . . . . .
C10 C 0.13035(14) 0.31344(9) 0.20928(8) 0.0215(3) Uani 1 1 d . . . . .
C11 C 0.01381(14) 0.26955(9) 0.23219(8) 0.0217(3) Uani 1 1 d . . . . .
H11 H -0.061293 0.304908 0.253589 0.026 Uiso 1 1 calc R U . . .
C12 C 0.00660(14) 0.17381(10) 0.22390(8) 0.0222(3) Uani 1 1 d . . . . .
C13 C 0.11762(14) 0.12323(10) 0.18987(9) 0.0236(3) Uani 1 1 d . . . . .
H12 H 0.112564 0.058361 0.182418 0.028 Uiso 1 1 calc R U . . .
C14 C 0.23598(14) 0.16491(10) 0.16640(9) 0.0229(3) Uani 1 1 d . . . . .
C15 C 0.24144(14) 0.26059(10) 0.17822(9) 0.0227(3) Uani 1 1 d . . . . .
H13 H 0.321955 0.290511 0.164976 0.027 Uiso 1 1 calc R U . . .
C16 C -0.11851(14) 0.12240(10) 0.24831(9) 0.0238(3) Uani 1 1 d . . . . .
C17 C -0.22598(15) 0.18824(11) 0.29111(11) 0.0309(3) Uani 1 1 d . . . . .
H14 H -0.186143 0.229033 0.342066 0.046 Uiso 1 1 calc R U . . .
H15 H -0.303562 0.152570 0.305471 0.046 Uiso 1 1 calc R U . . .
H16 H -0.256689 0.225047 0.253062 0.046 Uiso 1 1 calc R U . . .
C18 C -0.07439(16) 0.06399(11) 0.30900(10) 0.0312(3) Uani 1 1 d . . . . .
H17 H -0.010610 0.018599 0.281365 0.047 Uiso 1 1 calc R U . . .
H18 H -0.154514 0.032232 0.325295 0.047 Uiso 1 1 calc R U . . .
H19 H -0.030064 0.104101 0.358828 0.047 Uiso 1 1 calc R U . . .
C19 C -0.18338(16) 0.05814(11) 0.16869(10) 0.0303(3) Uani 1 1 d . . . . .
H20 H -0.211805 0.094748 0.129926 0.046 Uiso 1 1 calc R U . . .
H21 H -0.262725 0.024522 0.183633 0.046 Uiso 1 1 calc R U . . .
H22 H -0.116773 0.014366 0.141974 0.046 Uiso 1 1 calc R U . . .
C20 C 0.34934(15) 0.10445(10) 0.12322(9) 0.0262(3) Uani 1 1 d . . . . .
C21 C 0.40157(16) 0.04334(11) 0.17956(11) 0.0331(3) Uani 1 1 d . . . . .
H23 H 0.441564 0.082372 0.231339 0.050 Uiso 1 1 calc R U . . .
H24 H 0.470644 0.003379 0.150206 0.050 Uiso 1 1 calc R U . . .
H25 H 0.325614 0.005529 0.192824 0.050 Uiso 1 1 calc R U . . .
C22 C 0.28941(17) 0.04226(12) 0.04107(11) 0.0360(4) Uani 1 1 d . . . . .
H26 H 0.216852 0.001463 0.053750 0.054 Uiso 1 1 calc R U . . .
H27 H 0.361112 0.005324 0.011162 0.054 Uiso 1 1 calc R U . . .
H28 H 0.252223 0.080515 0.006144 0.054 Uiso 1 1 calc R U . . .
C23 C 0.47019(16) 0.16221(11) 0.10193(11) 0.0321(3) Uani 1 1 d . . . . .
H29 H 0.439334 0.198260 0.063271 0.048 Uiso 1 1 calc R U . . .
H30 H 0.540672 0.121356 0.075746 0.048 Uiso 1 1 calc R U . . .
H31 H 0.507511 0.203787 0.153212 0.048 Uiso 1 1 calc R U . . .
C24 C 0.28864(14) 0.65564(10) 0.27073(9) 0.0222(3) Uani 1 1 d . . . . .
C25 C 0.22986(14) 0.73021(10) 0.32480(9) 0.0230(3) Uani 1 1 d . . . . .
H32 H 0.136268 0.725948 0.337102 0.028 Uiso 1 1 calc R U . . .
C26 C 0.30703(15) 0.81074(10) 0.36087(9) 0.0241(3) Uani 1 1 d . . . . .
C27 C 0.44409(15) 0.81536(10) 0.33961(9) 0.0255(3) Uani 1 1 d . . . . .
H33 H 0.497351 0.869801 0.363291 0.031 Uiso 1 1 calc R U . . .
C28 C 0.50549(14) 0.74302(10) 0.28494(9) 0.0246(3) Uani 1 1 d . . . . .
C29 C 0.42571(15) 0.66305(10) 0.25124(9) 0.0234(3) Uani 1 1 d . . . . .
H34 H 0.465430 0.612819 0.214407 0.028 Uiso 1 1 calc R U . . .
C30 C 0.24904(16) 0.89231(10) 0.42390(10) 0.0276(3) Uani 1 1 d . . . . .
C31 C 0.09738(17) 0.87659(12) 0.43927(12) 0.0372(4) Uani 1 1 d . . . . .
H35 H 0.045305 0.868415 0.386654 0.056 Uiso 1 1 calc R U . . .
H36 H 0.065450 0.929895 0.480017 0.056 Uiso 1 1 calc R U . . .
H37 H 0.084708 0.821439 0.460931 0.056 Uiso 1 1 calc R U . . .
C32 C 0.26572(19) 0.98034(11) 0.39109(12) 0.0375(4) Uani 1 1 d . . . . .
H38 H 0.362384 0.993465 0.383725 0.056 Uiso 1 1 calc R U . . .
H39 H 0.228757 1.032085 0.431360 0.056 Uiso 1 1 calc R U . . .
H40 H 0.216594 0.971310 0.337382 0.056 Uiso 1 1 calc R U . . .
C33 C 0.32877(19) 0.90687(13) 0.50768(10) 0.0376(4) Uani 1 1 d . . . . .
H41 H 0.317996 0.851521 0.529235 0.056 Uiso 1 1 calc R U . . .
H42 H 0.293645 0.959353 0.547964 0.056 Uiso 1 1 calc R U . . .
H43 H 0.425310 0.918981 0.499074 0.056 Uiso 1 1 calc R U . . .
C34 C 0.65689(16) 0.75213(11) 0.26506(10) 0.0305(3) Uani 1 1 d . . . . .
C35 C 0.6835(3) 0.84091(16) 0.2351(2) 0.0729(8) Uani 1 1 d . . . . .
H44 H 0.779956 0.846907 0.222786 0.109 Uiso 1 1 calc R U . . .
H45 H 0.659268 0.893988 0.279013 0.109 Uiso 1 1 calc R U . . .
H46 H 0.628200 0.838336 0.184604 0.109 Uiso 1 1 calc R U . . .
C36 C 0.7416(2) 0.7566(2) 0.34448(15) 0.0731(8) Uani 1 1 d . . . . .
H47 H 0.729120 0.698477 0.361441 0.110 Uiso 1 1 calc R U . . .
H48 H 0.712248 0.807169 0.389148 0.110 Uiso 1 1 calc R U . . .
H49 H 0.837858 0.766919 0.333796 0.110 Uiso 1 1 calc R U . . .
C37 C 0.70223(18) 0.67207(14) 0.19670(13) 0.0449(4) Uani 1 1 d . . . . .
H50 H 0.691243 0.614858 0.215325 0.067 Uiso 1 1 calc R U . . .
H51 H 0.797988 0.682511 0.184957 0.067 Uiso 1 1 calc R U . . .
H52 H 0.646582 0.667382 0.145910 0.067 Uiso 1 1 calc R U . . .
Fe1 Fe 0.20409(2) 0.47717(2) 0.12501(2) 0.02178(5) Uani 1 1 d . . . . .
C38 C 0.37104(16) 0.43173(12) 0.05620(10) 0.0317(3) Uani 1 1 d . . . . .
H53 H 0.452448 0.412231 0.077037 0.038 Uiso 1 1 calc R U . . .
C39 C 0.25352(17) 0.37455(11) 0.02429(9) 0.0312(3) Uani 1 1 d . . . . .
H54 H 0.242732 0.310397 0.020338 0.037 Uiso 1 1 calc R U . . .
C40 C 0.15518(17) 0.43102(12) -0.00060(9) 0.0316(3) Uani 1 1 d . . . . .
H55 H 0.067345 0.410983 -0.024164 0.038 Uiso 1 1 calc R U . . .
C41 C 0.21170(17) 0.52269(12) 0.01606(10) 0.0321(3) Uani 1 1 d . . . . .
H56 H 0.168263 0.574462 0.005525 0.039 Uiso 1 1 calc R U . . .
C42 C 0.34483(17) 0.52299(12) 0.05130(10) 0.0319(3) Uani 1 1 d . . . . .
H57 H 0.405600 0.575123 0.068551 0.038 Uiso 1 1 calc R U . . .
C43 C 0.23579(19) 0.79809(13) 0.12877(12) 0.0397(4) Uani 1 1 d . . . . .
H58 H 0.297223 0.801236 0.174503 0.048 Uiso 1 1 calc R U . . .
C44 C 0.2804(2) 0.77169(13) 0.04747(13) 0.0419(4) Uani 1 1 d . . . . .
H59 H 0.372298 0.756260 0.037556 0.050 Uiso 1 1 calc R U . . .
C45 C 0.1905(2) 0.76778(12) -0.01962(12) 0.0407(4) Uani 1 1 d . . . . .
H60 H 0.221251 0.749588 -0.075181 0.049 Uiso 1 1 calc R U . . .
C46 C 0.05650(19) 0.79039(13) -0.00539(11) 0.0387(4) Uani 1 1 d . . . . .
H61 H -0.004548 0.788165 -0.051131 0.046 Uiso 1 1 calc R U . . .
C47 C 0.01148(19) 0.81636(13) 0.07600(11) 0.0386(4) Uani 1 1 d . . . . .
H62 H -0.080467 0.831711 0.085883 0.046 Uiso 1 1 calc R U . . .
C48 C 0.10111(19) 0.81986(12) 0.14299(11) 0.0378(4) Uani 1 1 d . . . . .
H63 H 0.070068 0.837183 0.198532 0.045 Uiso 1 1 calc R U . . .
C49 C 0.1015(2) 0.54600(17) 0.55408(16) 0.0593(6) Uani 1 1 d . . . . .
H64 H 0.171649 0.577615 0.591416 0.071 Uiso 1 1 calc R U . . .
C50 C 0.0265(3) 0.47509(18) 0.57337(13) 0.0593(6) Uani 1 1 d . . . . .
H65 H 0.044639 0.457881 0.624210 0.071 Uiso 1 1 calc R U . . .
C51 C -0.0750(3) 0.42881(16) 0.51937(17) 0.0597(6) Uani 1 1 d . . . . .
H66 H -0.126589 0.379643 0.532812 0.072 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O1 1.8657(11) . ?
Al1 C5 1.9543(14) . ?
Al1 Br2 2.3057(5) . ?
Al1 Br1 2.3196(5) . ?
O1 C1 1.4802(17) . ?
O1 C4 1.4857(17) . ?
C1 C2 1.527(2) . ?
C1 H1 0.9900 . ?
C1 H2 0.9900 . ?
C2 C3 1.537(2) . ?
C2 H3 0.9900 . ?
C2 H4 0.9900 . ?
C3 C4 1.518(2) . ?
C3 H5 0.9900 . ?
C3 H6 0.9900 . ?
C4 H7 0.9900 . ?
C4 H8 0.9900 . ?
C5 C6 1.4560(19) . ?
C5 C9 1.4592(19) . ?
C5 Fe1 2.0807(14) . ?
C6 C7 1.4384(19) . ?
C6 C10 1.4911(19) . ?
C6 Fe1 2.0543(14) . ?
C7 C8 1.430(2) . ?
C7 Fe1 2.0640(14) . ?
C7 H9 0.9500 . ?
C8 C9 1.4353(19) . ?
C8 Fe1 2.0657(14) . ?
C8 H10 0.9500 . ?
C9 C24 1.4869(19) . ?
C9 Fe1 2.0580(14) . ?
C10 C11 1.4025(19) . ?
C10 C15 1.4070(19) . ?
C11 C12 1.4080(19) . ?
C11 H11 0.9500 . ?
C12 C13 1.403(2) . ?
C12 C16 1.5378(19) . ?
C13 C14 1.405(2) . ?
C13 H12 0.9500 . ?
C14 C15 1.400(2) . ?
C14 C20 1.5403(19) . ?
C15 H13 0.9500 . ?
C16 C17 1.538(2) . ?
C16 C19 1.544(2) . ?
C16 C18 1.545(2) . ?
C17 H14 0.9800 . ?
C17 H15 0.9800 . ?
C17 H16 0.9800 . ?
C18 H17 0.9800 . ?
C18 H18 0.9800 . ?
C18 H19 0.9800 . ?
C19 H20 0.9800 . ?
C19 H21 0.9800 . ?
C19 H22 0.9800 . ?
C20 C23 1.539(2) . ?
C20 C22 1.544(2) . ?
C20 C21 1.546(2) . ?
C21 H23 0.9800 . ?
C21 H24 0.9800 . ?
C21 H25 0.9800 . ?
C22 H26 0.9800 . ?
C22 H27 0.9800 . ?
C22 H28 0.9800 . ?
C23 H29 0.9800 . ?
C23 H30 0.9800 . ?
C23 H31 0.9800 . ?
C24 C29 1.3990(19) . ?
C24 C25 1.405(2) . ?
C25 C26 1.401(2) . ?
C25 H32 0.9500 . ?
C26 C27 1.403(2) . ?
C26 C30 1.540(2) . ?
C27 C28 1.400(2) . ?
C27 H33 0.9500 . ?
C28 C29 1.400(2) . ?
C28 C34 1.540(2) . ?
C29 H34 0.9500 . ?
C30 C31 1.538(2) . ?
C30 C33 1.543(2) . ?
C30 C32 1.545(2) . ?
C31 H35 0.9800 . ?
C31 H36 0.9800 . ?
C31 H37 0.9800 . ?
C32 H38 0.9800 . ?
C32 H39 0.9800 . ?
C32 H40 0.9800 . ?
C33 H41 0.9800 . ?
C33 H42 0.9800 . ?
C33 H43 0.9800 . ?
C34 C37 1.525(2) . ?
C34 C36 1.527(3) . ?
C34 C35 1.540(3) . ?
C35 H44 0.9800 . ?
C35 H45 0.9800 . ?
C35 H46 0.9800 . ?
C36 H47 0.9800 . ?
C36 H48 0.9800 . ?
C36 H49 0.9800 . ?
C37 H50 0.9800 . ?
C37 H51 0.9800 . ?
C37 H52 0.9800 . ?
Fe1 C39 2.0576(15) . ?
Fe1 C38 2.0582(15) . ?
Fe1 C42 2.0616(15) . ?
Fe1 C40 2.0644(15) . ?
Fe1 C41 2.0693(15) . ?
C38 C42 1.423(2) . ?
C38 C39 1.428(2) . ?
C38 H53 0.9500 . ?
C39 C40 1.427(2) . ?
C39 H54 0.9500 . ?
C40 C41 1.425(2) . ?
C40 H55 0.9500 . ?
C41 C42 1.424(2) . ?
C41 H56 0.9500 . ?
C42 H57 0.9500 . ?
C43 C48 1.388(3) . ?
C43 C44 1.389(3) . ?
C43 H58 0.9500 . ?
C44 C45 1.394(3) . ?
C44 H59 0.9500 . ?
C45 C46 1.385(3) . ?
C45 H60 0.9500 . ?
C46 C47 1.391(3) . ?
C46 H61 0.9500 . ?
C47 C48 1.392(3) . ?
C47 H62 0.9500 . ?
C48 H63 0.9500 . ?
C49 C50 1.373(4) . ?
C49 C51 1.375(4) 2_566 ?
C49 H64 0.9500 . ?
C50 C51 1.377(4) . ?
C50 H65 0.9500 . ?
C51 H66 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Al1 C5 107.31(5) . . ?
O1 Al1 Br2 101.70(4) . . ?
C5 Al1 Br2 112.98(4) . . ?
O1 Al1 Br1 102.17(4) . . ?
C5 Al1 Br1 119.93(4) . . ?
Br2 Al1 Br1 110.441(18) . . ?
C1 O1 C4 109.70(11) . . ?
C1 O1 Al1 128.02(9) . . ?
C4 O1 Al1 121.61(9) . . ?
O1 C1 C2 105.42(12) . . ?
O1 C1 H1 110.7 . . ?
C2 C1 H1 110.7 . . ?
O1 C1 H2 110.7 . . ?
C2 C1 H2 110.7 . . ?
H1 C1 H2 108.8 . . ?
C1 C2 C3 103.84(12) . . ?
C1 C2 H3 111.0 . . ?
C3 C2 H3 111.0 . . ?
C1 C2 H4 111.0 . . ?
C3 C2 H4 111.0 . . ?
H3 C2 H4 109.0 . . ?
C4 C3 C2 102.92(12) . . ?
C4 C3 H5 111.2 . . ?
C2 C3 H5 111.2 . . ?
C4 C3 H6 111.2 . . ?
C2 C3 H6 111.2 . . ?
H5 C3 H6 109.1 . . ?
O1 C4 C3 102.83(12) . . ?
O1 C4 H7 111.2 . . ?
C3 C4 H7 111.2 . . ?
O1 C4 H8 111.2 . . ?
C3 C4 H8 111.2 . . ?
H7 C4 H8 109.1 . . ?
C6 C5 C9 105.60(12) . . ?
C6 C5 Al1 129.53(10) . . ?
C9 C5 Al1 124.00(10) . . ?
C6 C5 Fe1 68.42(7) . . ?
C9 C5 Fe1 68.52(8) . . ?
Al1 C5 Fe1 135.42(7) . . ?
C7 C6 C5 109.05(12) . . ?
C7 C6 C10 124.87(12) . . ?
C5 C6 C10 126.08(12) . . ?
C7 C6 Fe1 69.92(8) . . ?
C5 C6 Fe1 70.36(8) . . ?
C10 C6 Fe1 125.46(9) . . ?
C8 C7 C6 108.13(12) . . ?
C8 C7 Fe1 69.81(8) . . ?
C6 C7 Fe1 69.20(8) . . ?
C8 C7 H9 125.9 . . ?
C6 C7 H9 125.9 . . ?
Fe1 C7 H9 126.6 . . ?
C7 C8 C9 108.05(12) . . ?
C7 C8 Fe1 69.68(8) . . ?
C9 C8 Fe1 69.34(8) . . ?
C7 C8 H10 126.0 . . ?
C9 C8 H10 126.0 . . ?
Fe1 C8 H10 126.6 . . ?
C8 C9 C5 109.15(12) . . ?
C8 C9 C24 126.26(12) . . ?
C5 C9 C24 124.45(12) . . ?
C8 C9 Fe1 69.92(8) . . ?
C5 C9 Fe1 70.19(8) . . ?
C24 C9 Fe1 129.45(10) . . ?
C11 C10 C15 119.13(13) . . ?
C11 C10 C6 120.66(12) . . ?
C15 C10 C6 120.20(12) . . ?
C10 C11 C12 120.91(13) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C13 C12 C11 118.15(13) . . ?
C13 C12 C16 118.86(12) . . ?
C11 C12 C16 122.97(12) . . ?
C12 C13 C14 122.45(13) . . ?
C12 C13 H12 118.8 . . ?
C14 C13 H12 118.8 . . ?
C15 C14 C13 117.81(13) . . ?
C15 C14 C20 122.46(13) . . ?
C13 C14 C20 119.57(13) . . ?
C14 C15 C10 121.47(13) . . ?
C14 C15 H13 119.3 . . ?
C10 C15 H13 119.3 . . ?
C12 C16 C17 112.34(12) . . ?
C12 C16 C19 108.80(12) . . ?
C17 C16 C19 108.74(12) . . ?
C12 C16 C18 109.63(12) . . ?
C17 C16 C18 108.25(12) . . ?
C19 C16 C18 109.01(12) . . ?
C16 C17 H14 109.5 . . ?
C16 C17 H15 109.5 . . ?
H14 C17 H15 109.5 . . ?
C16 C17 H16 109.5 . . ?
H14 C17 H16 109.5 . . ?
H15 C17 H16 109.5 . . ?
C16 C18 H17 109.5 . . ?
C16 C18 H18 109.5 . . ?
H17 C18 H18 109.5 . . ?
C16 C18 H19 109.5 . . ?
H17 C18 H19 109.5 . . ?
H18 C18 H19 109.5 . . ?
C16 C19 H20 109.5 . . ?
C16 C19 H21 109.5 . . ?
H20 C19 H21 109.5 . . ?
C16 C19 H22 109.5 . . ?
H20 C19 H22 109.5 . . ?
H21 C19 H22 109.5 . . ?
C23 C20 C14 112.04(12) . . ?
C23 C20 C22 108.33(13) . . ?
C14 C20 C22 108.12(12) . . ?
C23 C20 C21 108.77(13) . . ?
C14 C20 C21 110.49(12) . . ?
C22 C20 C21 109.03(13) . . ?
C20 C21 H23 109.5 . . ?
C20 C21 H24 109.5 . . ?
H23 C21 H24 109.5 . . ?
C20 C21 H25 109.5 . . ?
H23 C21 H25 109.5 . . ?
H24 C21 H25 109.5 . . ?
C20 C22 H26 109.5 . . ?
C20 C22 H27 109.5 . . ?
H26 C22 H27 109.5 . . ?
C20 C22 H28 109.5 . . ?
H26 C22 H28 109.5 . . ?
H27 C22 H28 109.5 . . ?
C20 C23 H29 109.5 . . ?
C20 C23 H30 109.5 . . ?
H29 C23 H30 109.5 . . ?
C20 C23 H31 109.5 . . ?
H29 C23 H31 109.5 . . ?
H30 C23 H31 109.5 . . ?
C29 C24 C25 119.26(13) . . ?
C29 C24 C9 121.16(13) . . ?
C25 C24 C9 119.43(12) . . ?
C26 C25 C24 121.06(13) . . ?
C26 C25 H32 119.5 . . ?
C24 C25 H32 119.5 . . ?
C25 C26 C27 117.83(13) . . ?
C25 C26 C30 122.95(13) . . ?
C27 C26 C30 119.21(13) . . ?
C28 C27 C26 122.67(13) . . ?
C28 C27 H33 118.7 . . ?
C26 C27 H33 118.7 . . ?
C27 C28 C29 117.85(13) . . ?
C27 C28 C34 120.04(13) . . ?
C29 C28 C34 122.10(13) . . ?
C24 C29 C28 121.31(13) . . ?
C24 C29 H34 119.3 . . ?
C28 C29 H34 119.3 . . ?
C31 C30 C26 112.50(13) . . ?
C31 C30 C33 108.65(14) . . ?
C26 C30 C33 108.84(13) . . ?
C31 C30 C32 108.15(14) . . ?
C26 C30 C32 109.70(13) . . ?
C33 C30 C32 108.93(14) . . ?
C30 C31 H35 109.5 . . ?
C30 C31 H36 109.5 . . ?
H35 C31 H36 109.5 . . ?
C30 C31 H37 109.5 . . ?
H35 C31 H37 109.5 . . ?
H36 C31 H37 109.5 . . ?
C30 C32 H38 109.5 . . ?
C30 C32 H39 109.5 . . ?
H38 C32 H39 109.5 . . ?
C30 C32 H40 109.5 . . ?
H38 C32 H40 109.5 . . ?
H39 C32 H40 109.5 . . ?
C30 C33 H41 109.5 . . ?
C30 C33 H42 109.5 . . ?
H41 C33 H42 109.5 . . ?
C30 C33 H43 109.5 . . ?
H41 C33 H43 109.5 . . ?
H42 C33 H43 109.5 . . ?
C37 C34 C36 108.77(17) . . ?
C37 C34 C28 112.84(13) . . ?
C36 C34 C28 108.59(14) . . ?
C37 C34 C35 107.61(16) . . ?
C36 C34 C35 109.5(2) . . ?
C28 C34 C35 109.45(15) . . ?
C34 C35 H44 109.5 . . ?
C34 C35 H45 109.5 . . ?
H44 C35 H45 109.5 . . ?
C34 C35 H46 109.5 . . ?
H44 C35 H46 109.5 . . ?
H45 C35 H46 109.5 . . ?
C34 C36 H47 109.5 . . ?
C34 C36 H48 109.5 . . ?
H47 C36 H48 109.5 . . ?
C34 C36 H49 109.5 . . ?
H47 C36 H49 109.5 . . ?
H48 C36 H49 109.5 . . ?
C34 C37 H50 109.5 . . ?
C34 C37 H51 109.5 . . ?
H50 C37 H51 109.5 . . ?
C34 C37 H52 109.5 . . ?
H50 C37 H52 109.5 . . ?
H51 C37 H52 109.5 . . ?
C6 Fe1 C39 107.05(6) . . ?
C6 Fe1 C9 68.76(5) . . ?
C39 Fe1 C9 162.85(6) . . ?
C6 Fe1 C38 121.13(6) . . ?
C39 Fe1 C38 40.61(7) . . ?
C9 Fe1 C38 126.16(6) . . ?
C6 Fe1 C42 156.74(6) . . ?
C39 Fe1 C42 68.11(7) . . ?
C9 Fe1 C42 108.77(6) . . ?
C38 Fe1 C42 40.40(7) . . ?
C6 Fe1 C7 40.88(5) . . ?
C39 Fe1 C7 120.01(6) . . ?
C9 Fe1 C7 68.46(6) . . ?
C38 Fe1 C7 155.79(6) . . ?
C42 Fe1 C7 161.57(6) . . ?
C6 Fe1 C40 124.15(6) . . ?
C39 Fe1 C40 40.52(7) . . ?
C9 Fe1 C40 155.57(6) . . ?
C38 Fe1 C40 68.05(6) . . ?
C42 Fe1 C40 67.90(6) . . ?
C7 Fe1 C40 106.65(6) . . ?
C6 Fe1 C8 68.62(5) . . ?
C39 Fe1 C8 154.86(6) . . ?
C9 Fe1 C8 40.74(5) . . ?
C38 Fe1 C8 162.83(6) . . ?
C42 Fe1 C8 125.57(6) . . ?
C7 Fe1 C8 40.51(5) . . ?
C40 Fe1 C8 120.03(6) . . ?
C6 Fe1 C41 161.01(6) . . ?
C39 Fe1 C41 68.04(7) . . ?
C9 Fe1 C41 121.31(6) . . ?
C38 Fe1 C41 67.92(7) . . ?
C42 Fe1 C41 40.34(6) . . ?
C7 Fe1 C41 124.27(6) . . ?
C40 Fe1 C41 40.33(7) . . ?
C8 Fe1 C41 107.57(6) . . ?
C6 Fe1 C5 41.23(5) . . ?
C39 Fe1 C5 124.70(6) . . ?
C9 Fe1 C5 41.29(5) . . ?
C38 Fe1 C5 107.82(6) . . ?
C42 Fe1 C5 121.47(6) . . ?
C7 Fe1 C5 69.32(5) . . ?
C40 Fe1 C5 161.53(6) . . ?
C8 Fe1 C5 69.34(5) . . ?
C41 Fe1 C5 156.61(6) . . ?
C42 C38 C39 108.02(14) . . ?
C42 C38 Fe1 69.93(9) . . ?
C39 C38 Fe1 69.67(9) . . ?
C42 C38 H53 126.0 . . ?
C39 C38 H53 126.0 . . ?
Fe1 C38 H53 126.0 . . ?
C40 C39 C38 107.77(15) . . ?
C40 C39 Fe1 69.99(9) . . ?
C38 C39 Fe1 69.72(9) . . ?
C40 C39 H54 126.1 . . ?
C38 C39 H54 126.1 . . ?
Fe1 C39 H54 125.8 . . ?
C41 C40 C39 108.09(14) . . ?
C41 C40 Fe1 70.02(9) . . ?
C39 C40 Fe1 69.49(9) . . ?
C41 C40 H55 126.0 . . ?
C39 C40 H55 126.0 . . ?
Fe1 C40 H55 126.1 . . ?
C42 C41 C40 107.93(15) . . ?
C42 C41 Fe1 69.54(9) . . ?
C40 C41 Fe1 69.65(9) . . ?
C42 C41 H56 126.0 . . ?
C40 C41 H56 126.0 . . ?
Fe1 C41 H56 126.3 . . ?
C38 C42 C41 108.18(15) . . ?
C38 C42 Fe1 69.67(9) . . ?
C41 C42 Fe1 70.12(9) . . ?
C38 C42 H57 125.9 . . ?
C41 C42 H57 125.9 . . ?
Fe1 C42 H57 125.9 . . ?
C48 C43 C44 119.77(17) . . ?
C48 C43 H58 120.1 . . ?
C44 C43 H58 120.1 . . ?
C43 C44 C45 120.11(18) . . ?
C43 C44 H59 119.9 . . ?
C45 C44 H59 119.9 . . ?
C46 C45 C44 120.10(17) . . ?
C46 C45 H60 120.0 . . ?
C44 C45 H60 120.0 . . ?
C45 C46 C47 119.86(17) . . ?
C45 C46 H61 120.1 . . ?
C47 C46 H61 120.1 . . ?
C46 C47 C48 120.03(17) . . ?
C46 C47 H62 120.0 . . ?
C48 C47 H62 120.0 . . ?
C43 C48 C47 120.12(17) . . ?
C43 C48 H63 119.9 . . ?
C47 C48 H63 119.9 . . ?
C50 C49 C51 119.9(2) . 2_566 ?
C50 C49 H64 120.0 . . ?
C51 C49 H64 120.0 2_566 . ?
C49 C50 C51 120.3(2) . . ?
C49 C50 H65 119.8 . . ?
C51 C50 H65 119.8 . . ?
C49 C51 C50 119.8(2) 2_566 . ?
C49 C51 H66 120.1 2_566 . ?
C50 C51 H66 120.1 . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 Al1 O1 C1 135.11(11) . . . . ?
Br2 Al1 O1 C1 -106.07(11) . . . . ?
Br1 Al1 O1 C1 8.10(12) . . . . ?
C5 Al1 O1 C4 -55.29(11) . . . . ?
Br2 Al1 O1 C4 63.53(10) . . . . ?
Br1 Al1 O1 C4 177.71(9) . . . . ?
C4 O1 C1 C2 3.38(15) . . . . ?
Al1 O1 C1 C2 173.99(9) . . . . ?
O1 C1 C2 C3 20.52(15) . . . . ?
C1 C2 C3 C4 -36.35(15) . . . . ?
C1 O1 C4 C3 -26.14(14) . . . . ?
Al1 O1 C4 C3 162.54(9) . . . . ?
C2 C3 C4 O1 38.01(14) . . . . ?
C9 C5 C6 C7 -0.69(15) . . . . ?
Al1 C5 C6 C7 168.79(10) . . . . ?
Fe1 C5 C6 C7 -59.40(9) . . . . ?
C9 C5 C6 C10 178.86(13) . . . . ?
Al1 C5 C6 C10 -11.7(2) . . . . ?
Fe1 C5 C6 C10 120.14(13) . . . . ?
C9 C5 C6 Fe1 58.72(9) . . . . ?
Al1 C5 C6 Fe1 -131.80(11) . . . . ?
C5 C6 C7 C8 0.53(15) . . . . ?
C10 C6 C7 C8 -179.02(12) . . . . ?
Fe1 C6 C7 C8 -59.14(10) . . . . ?
C5 C6 C7 Fe1 59.67(9) . . . . ?
C10 C6 C7 Fe1 -119.88(13) . . . . ?
C6 C7 C8 C9 -0.15(16) . . . . ?
Fe1 C7 C8 C9 -58.91(10) . . . . ?
C6 C7 C8 Fe1 58.76(9) . . . . ?
C7 C8 C9 C5 -0.28(16) . . . . ?
Fe1 C8 C9 C5 -59.41(9) . . . . ?
C7 C8 C9 C24 -176.07(13) . . . . ?
Fe1 C8 C9 C24 124.81(14) . . . . ?
C7 C8 C9 Fe1 59.12(10) . . . . ?
C6 C5 C9 C8 0.59(15) . . . . ?
Al1 C5 C9 C8 -169.63(10) . . . . ?
Fe1 C5 C9 C8 59.24(10) . . . . ?
C6 C5 C9 C24 176.47(12) . . . . ?
Al1 C5 C9 C24 6.25(19) . . . . ?
Fe1 C5 C9 C24 -124.88(13) . . . . ?
C6 C5 C9 Fe1 -58.65(9) . . . . ?
Al1 C5 C9 Fe1 131.13(10) . . . . ?
C7 C6 C10 C11 -44.8(2) . . . . ?
C5 C6 C10 C11 135.76(14) . . . . ?
Fe1 C6 C10 C11 -133.77(12) . . . . ?
C7 C6 C10 C15 133.63(14) . . . . ?
C5 C6 C10 C15 -45.8(2) . . . . ?
Fe1 C6 C10 C15 44.63(18) . . . . ?
C15 C10 C11 C12 -0.5(2) . . . . ?
C6 C10 C11 C12 177.96(12) . . . . ?
C10 C11 C12 C13 -1.8(2) . . . . ?
C10 C11 C12 C16 179.82(13) . . . . ?
C11 C12 C13 C14 1.9(2) . . . . ?
C16 C12 C13 C14 -179.63(13) . . . . ?
C12 C13 C14 C15 0.2(2) . . . . ?
C12 C13 C14 C20 -175.32(13) . . . . ?
C13 C14 C15 C10 -2.6(2) . . . . ?
C20 C14 C15 C10 172.81(13) . . . . ?
C11 C10 C15 C14 2.7(2) . . . . ?
C6 C10 C15 C14 -175.68(13) . . . . ?
C13 C12 C16 C17 175.34(13) . . . . ?
C11 C12 C16 C17 -6.30(19) . . . . ?
C13 C12 C16 C19 -64.20(16) . . . . ?
C11 C12 C16 C19 114.16(15) . . . . ?
C13 C12 C16 C18 54.93(17) . . . . ?
C11 C12 C16 C18 -126.71(14) . . . . ?
C15 C14 C20 C23 4.4(2) . . . . ?
C13 C14 C20 C23 179.72(13) . . . . ?
C15 C14 C20 C22 -114.92(16) . . . . ?
C13 C14 C20 C22 60.42(18) . . . . ?
C15 C14 C20 C21 125.84(15) . . . . ?
C13 C14 C20 C21 -58.82(17) . . . . ?
C8 C9 C24 C29 -134.45(15) . . . . ?
C5 C9 C24 C29 50.4(2) . . . . ?
Fe1 C9 C24 C29 -41.47(19) . . . . ?
C8 C9 C24 C25 50.0(2) . . . . ?
C5 C9 C24 C25 -125.14(15) . . . . ?
Fe1 C9 C24 C25 143.02(12) . . . . ?
C29 C24 C25 C26 -1.5(2) . . . . ?
C9 C24 C25 C26 174.10(13) . . . . ?
C24 C25 C26 C27 1.5(2) . . . . ?
C24 C25 C26 C30 -176.81(13) . . . . ?
C25 C26 C27 C28 -0.5(2) . . . . ?
C30 C26 C27 C28 177.91(13) . . . . ?
C26 C27 C28 C29 -0.5(2) . . . . ?
C26 C27 C28 C34 -179.27(14) . . . . ?
C25 C24 C29 C28 0.4(2) . . . . ?
C9 C24 C29 C28 -175.13(13) . . . . ?
C27 C28 C29 C24 0.6(2) . . . . ?
C34 C28 C29 C24 179.30(14) . . . . ?
C25 C26 C30 C31 -2.4(2) . . . . ?
C27 C26 C30 C31 179.25(14) . . . . ?
C25 C26 C30 C33 118.06(16) . . . . ?
C27 C26 C30 C33 -60.28(18) . . . . ?
C25 C26 C30 C32 -122.85(16) . . . . ?
C27 C26 C30 C32 58.82(18) . . . . ?
C27 C28 C34 C37 -173.06(15) . . . . ?
C29 C28 C34 C37 8.3(2) . . . . ?
C27 C28 C34 C36 66.3(2) . . . . ?
C29 C28 C34 C36 -112.4(2) . . . . ?
C27 C28 C34 C35 -53.3(2) . . . . ?
C29 C28 C34 C35 128.08(19) . . . . ?
C42 C38 C39 C40 0.26(17) . . . . ?
Fe1 C38 C39 C40 59.90(10) . . . . ?
C42 C38 C39 Fe1 -59.64(11) . . . . ?
C38 C39 C40 C41 -0.13(17) . . . . ?
Fe1 C39 C40 C41 59.60(11) . . . . ?
C38 C39 C40 Fe1 -59.73(10) . . . . ?
C39 C40 C41 C42 -0.06(17) . . . . ?
Fe1 C40 C41 C42 59.21(11) . . . . ?
C39 C40 C41 Fe1 -59.27(10) . . . . ?
C39 C38 C42 C41 -0.30(17) . . . . ?
Fe1 C38 C42 C41 -59.78(11) . . . . ?
C39 C38 C42 Fe1 59.48(10) . . . . ?
C40 C41 C42 C38 0.22(17) . . . . ?
Fe1 C41 C42 C38 59.50(10) . . . . ?
C40 C41 C42 Fe1 -59.28(11) . . . . ?
C48 C43 C44 C45 0.5(3) . . . . ?
C43 C44 C45 C46 0.1(3) . . . . ?
C44 C45 C46 C47 -0.5(3) . . . . ?
C45 C46 C47 C48 0.2(3) . . . . ?
C44 C43 C48 C47 -0.8(3) . . . . ?
C46 C47 C48 C43 0.5(3) . . . . ?
C51 C49 C50 C51 0.2(3) 2_566 . . . ?
C49 C50 C51 C49 -0.2(3) . . . 2_566 ?

_refine_diff_density_max         0.754
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.048

