#------------------------------------------------------------------------------
#$Date: 2025-03-04 07:12:01 +0200 (Tue, 04 Mar 2025) $
#$Revision: 297961 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/82/7718229.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7718229
loop_
_publ_author_name
'Anzai, Togo'
'Sugamata, Koh'
'Sasamori, Takahiro'
_publ_section_title
;
 Monomeric tri-coordinated bis(ferrocenyl)haloalumanes.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1360
_journal_page_last               1364
_journal_paper_doi               10.1039/d4dt03233k
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C76 H98 Al Fe2 I, 0.5 (C6H14)'
_chemical_formula_sum            'C79 H105 Al Fe2 I'
_chemical_formula_weight         1320.20
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc2lm4n1
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2024-11-11 deposited with the CCDC.	2025-01-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 142.79(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   41.545(6)
_cell_length_b                   11.2552(4)
_cell_length_c                   24.773(3)
_cell_measurement_reflns_used    27199
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      29.1250
_cell_measurement_theta_min      1.9830
_cell_volume                     7005(5)
_computing_cell_refinement
'CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)'
_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction
'CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)'
_computing_molecular_graphics    'Yadokari-XG 2011 (Wakita Nemoto et al., 2011)'
_computing_publication_material  'Yadokari-XG 2011 (Wakita Nemoto et al., 2011)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018/1 (Sheldrick, 2018)'
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'multilayered confocal mirror'
_diffrn_radiation_source         'rotating anode X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1343
_diffrn_reflns_av_unetI/netI     0.1483
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -55
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            65391
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.144
_diffrn_reflns_theta_min         1.966
_exptl_absorpt_coefficient_mu    0.909
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.915
_exptl_absorpt_correction_type   multi-scan
_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_crystal_colour            orange
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_description       prism
_exptl_crystal_F_000             2788
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.351
_refine_diff_density_min         -0.940
_refine_diff_density_rms         0.131
_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)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     803
_refine_ls_number_reflns         17624
_refine_ls_number_restraints     115
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1404
_refine_ls_R_factor_gt           0.0807
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0411P)²+33.6825P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1311
_refine_ls_wR_factor_ref         0.1511
_reflns_Friedel_coverage         0.859
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.906
_reflns_number_gt                11418
_reflns_number_total             17624
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03233k3.cif
_cod_data_source_block           4c
_cod_original_cell_volume        7006(3)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               7718229
_shelx_shelxl_version_number     2018/1
_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.
;
_shelx_estimated_absorpt_t_min   0.915
_shelx_estimated_absorpt_t_max   0.965
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'
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
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'
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_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_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) . . . . ?
