#------------------------------------------------------------------------------
#$Date: 2025-11-29 21:06:50 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303725 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/89/7718902.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_7718902
loop_
_publ_author_name
'Anzai, Togo'
'Sugamata, Koh'
'Morisako, Shogo'
'Sasamori, Takahiro'
_publ_section_title
;
 Structural characterization of a dicoordinated bis(ferrocenyl)aluminum
 cation.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10667
_journal_page_last               10672
_journal_paper_doi               10.1039/d5dt00966a
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C79 H103 Al Fe2, C6 H14'
_chemical_formula_sum            'C85 H117 Al Fe2'
_chemical_formula_weight         1277.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc2myr0c
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2025-04-06 deposited with the CCDC.	2025-06-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.9410(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.09440(10)
_cell_length_b                   16.8743(2)
_cell_length_c                   37.3262(5)
_cell_measurement_reflns_used    72136
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      29.3310
_cell_measurement_theta_min      1.9820
_cell_volume                     7589.39(15)
_computing_cell_refinement
'CrysAlisPro 1.171.43.90 (Rigaku Oxford Diffraction, 2023)'
_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction
'CrysAlisPro 1.171.43.90 (Rigaku Oxford Diffraction, 2023)'
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0500
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            124419
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         2.039
_exptl_absorpt_coefficient_mu    0.435
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.90 (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.118
_exptl_crystal_description       prism
_exptl_crystal_F_000             2768
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.571
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     886
_refine_ls_number_reflns         14921
_refine_ls_number_restraints     276
_refine_ls_restrained_S_all      1.182
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0554
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0219P)²+13.8510P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1120
_refine_ls_wR_factor_ref         0.1156
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13114
_reflns_number_total             14921
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt00966a3.cif
_cod_data_source_block           compound3
_cod_depositor_comments
'Adding full bibliography for 7718900--7718905.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7718902
_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   0.958
_shelx_estimated_absorpt_t_max   0.987
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'
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 0.27464(6) 0.74412(4) 0.63369(2) 0.01504(15) Uani 1 1 d . . . . .
C1 C 0.1261(2) 0.70142(17) 0.64144(7) 0.0222(6) Uani 1 1 d . . . . .
H1 H 0.111128 0.712947 0.666577 0.027 Uiso 1 1 calc R U . . .
H2 H 0.070438 0.730813 0.625609 0.027 Uiso 1 1 calc R U . . .
C2 C 0.1080(2) 0.61540(18) 0.63498(8) 0.0272(6) Uani 1 1 d . . . . .
H3 H 0.118323 0.596648 0.611509 0.033 Uiso 1 1 calc R U . . .
C3 C 0.0790(2) 0.56210(19) 0.65837(9) 0.0350(7) Uani 1 1 d . . . . .
H4 H 0.067503 0.577635 0.682237 0.042 Uiso 1 1 calc R U . . .
H5 H 0.069544 0.508261 0.651321 0.042 Uiso 1 1 calc R U . . .
C4 C 0.35266(19) 0.80032(15) 0.67431(6) 0.0146(5) Uani 1 1 d . . . . .
C5 C 0.29312(19) 0.85724(14) 0.69456(6) 0.0146(5) Uani 1 1 d . . . . .
C6 C 0.3627(2) 0.88199(15) 0.72545(6) 0.0164(5) Uani 1 1 d . . . . .
H6 H 0.343575 0.918915 0.743106 0.020 Uiso 1 1 calc R U . . .
C7 C 0.4652(2) 0.84170(15) 0.72503(6) 0.0162(5) Uani 1 1 d . . . . .
H7 H 0.526830 0.847101 0.742443 0.019 Uiso 1 1 calc R U . . .
C8 C 0.46069(19) 0.79139(14) 0.69401(6) 0.0141(5) Uani 1 1 d . . . . .
Fe1 Fe 0.33871(3) 0.76289(2) 0.72756(2) 0.01432(8) Uani 1 1 d . . . . .
C9 C 0.2706(2) 0.65144(15) 0.72813(7) 0.0207(5) Uani 1 1 d . . . . .
H8 H 0.254457 0.618326 0.707765 0.025 Uiso 1 1 calc R U . . .
C10 C 0.1977(2) 0.70771(16) 0.74174(7) 0.0231(6) Uani 1 1 d . . . . .
H9 H 0.123965 0.718633 0.732134 0.028 Uiso 1 1 calc R U . . .
C11 C 0.2541(2) 0.74488(17) 0.77222(7) 0.0257(6) Uani 1 1 d . . . . .
H10 H 0.224890 0.785071 0.786529 0.031 Uiso 1 1 calc R U . . .
C12 C 0.3620(2) 0.71126(17) 0.77750(7) 0.0248(6) Uani 1 1 d . . . . .
H11 H 0.417658 0.725064 0.795975 0.030 Uiso 1 1 calc R U . . .
C13 C 0.3721(2) 0.65338(16) 0.75034(7) 0.0205(5) Uani 1 1 d . . . . .
H12 H 0.435614 0.621566 0.747517 0.025 Uiso 1 1 calc R U . . .
C14 C 0.1801(2) 0.89041(14) 0.68452(7) 0.0161(5) Uani 1 1 d . . . . .
C15 C 0.1580(2) 0.92873(15) 0.65158(7) 0.0184(5) Uani 1 1 d . . . . .
H13 H 0.213127 0.929645 0.634927 0.022 Uiso 1 1 calc R U . . .
C16 C 0.0555(2) 0.96598(16) 0.64264(7) 0.0198(5) Uani 1 1 d . . . . .
C17 C -0.0243(2) 0.96126(16) 0.66711(7) 0.0204(5) Uani 1 1 d . . . . .
H14 H -0.094537 0.985260 0.661097 0.025 Uiso 1 1 calc R U . . .
C18 C -0.0059(2) 0.92259(15) 0.70037(7) 0.0173(5) Uani 1 1 d . . . . .
C19 C 0.09785(19) 0.88829(14) 0.70875(7) 0.0161(5) Uani 1 1 d . . . . .
H15 H 0.113175 0.862934 0.731357 0.019 Uiso 1 1 calc R U . . .
C20 C 0.0365(2) 1.01281(17) 0.60760(7) 0.0253(6) Uani 1 1 d . . . . .
C21 C 0.0469(3) 0.9569(2) 0.57567(8) 0.0329(7) Uani 1 1 d . . . . .
H16 H 0.034782 0.986835 0.553169 0.049 Uiso 1 1 calc R U . . .
H17 H 0.121294 0.933467 0.577405 0.049 Uiso 1 1 calc R U . . .
H18 H -0.008729 0.914781 0.576035 0.049 Uiso 1 1 calc R U . . .
C22 C 0.1234(2) 1.07876(19) 0.60729(8) 0.0326(7) Uani 1 1 d . . . . .
H19 H 0.111494 1.108909 0.584851 0.049 Uiso 1 1 calc R U . . .
H20 H 0.116497 1.114225 0.627767 0.049 Uiso 1 1 calc R U . . .
H21 H 0.197825 1.055338 0.609055 0.049 Uiso 1 1 calc R U . . .
C23 C -0.0786(3) 1.0519(2) 0.60333(9) 0.0401(8) Uani 1 1 d . . . . .
H22 H -0.087148 1.081214 0.580584 0.060 Uiso 1 1 calc R U . . .
H23 H -0.136075 1.010989 0.603319 0.060 Uiso 1 1 calc R U . . .
H24 H -0.086023 1.088554 0.623360 0.060 Uiso 1 1 calc R U . . .
C24 C -0.1005(2) 0.91823(16) 0.72511(7) 0.0199(5) Uani 1 1 d . . . . .
C25 C -0.1943(2) 0.86754(17) 0.70647(8) 0.0265(6) Uani 1 1 d . . . . .
H25 H -0.255651 0.864075 0.721922 0.040 Uiso 1 1 calc R U . . .
H26 H -0.220742 0.892030 0.683508 0.040 Uiso 1 1 calc R U . . .
H27 H -0.166275 0.814220 0.702106 0.040 Uiso 1 1 calc R U . . .
C26 C -0.1455(2) 1.00133(17) 0.73190(8) 0.0276(6) Uani 1 1 d . . . . .
H28 H -0.205845 0.997519 0.747742 0.041 Uiso 1 1 calc R U . . .
H29 H -0.085853 1.034369 0.743328 0.041 Uiso 1 1 calc R U . . .
H30 H -0.173650 1.025222 0.708975 0.041 Uiso 1 1 calc R U . . .
C27 C -0.0631(2) 0.88102(17) 0.76171(7) 0.0248(6) Uani 1 1 d . . . . .
H31 H -0.125978 0.879418 0.776614 0.037 Uiso 1 1 calc R U . . .
H32 H -0.036404 0.827023 0.758113 0.037 Uiso 1 1 calc R U . . .
H33 H -0.003232 0.912880 0.773771 0.037 Uiso 1 1 calc R U . . .
C28 C 0.55663(19) 0.74264(14) 0.68481(6) 0.0145(5) Uani 1 1 d . . . . .
C29 C 0.59104(19) 0.74179(14) 0.65020(6) 0.0158(5) Uani 1 1 d . . . . .
H34 H 0.548330 0.769035 0.631512 0.019 Uiso 1 1 calc R U . . .
C30 C 0.68724(19) 0.70165(15) 0.64234(7) 0.0163(5) Uani 1 1 d . . . . .
C31 C 0.74629(19) 0.66035(15) 0.67005(7) 0.0165(5) Uani 1 1 d . . . . .
H35 H 0.811558 0.632622 0.665037 0.020 Uiso 1 1 calc R U . . .
C32 C 0.7130(2) 0.65820(15) 0.70503(7) 0.0166(5) Uani 1 1 d . . . . .
C33 C 0.61960(19) 0.70092(15) 0.71220(7) 0.0157(5) Uani 1 1 d . . . . .
H36 H 0.597584 0.702120 0.736016 0.019 Uiso 1 1 calc R U . . .
C34 C 0.7292(2) 0.70819(16) 0.60469(7) 0.0202(5) Uani 1 1 d . . . . .
C35 C 0.6339(2) 0.6952(2) 0.57564(7) 0.0304(7) Uani 1 1 d . . . . .
H37 H 0.602961 0.641996 0.578193 0.046 Uiso 1 1 calc R U . . .
H38 H 0.575930 0.734832 0.578250 0.046 Uiso 1 1 calc R U . . .
H39 H 0.661682 0.700352 0.551852 0.046 Uiso 1 1 calc R U . . .
C36 C 0.8203(2) 0.64738(19) 0.59873(8) 0.0290(6) Uani 1 1 d . . . . .
H40 H 0.882466 0.654541 0.617073 0.044 Uiso 1 1 calc R U . . .
H41 H 0.790276 0.593704 0.600496 0.044 Uiso 1 1 calc R U . . .
H42 H 0.846230 0.655074 0.574814 0.044 Uiso 1 1 calc R U . . .
C37 C 0.7777(3) 0.79145(18) 0.60072(8) 0.0330(7) Uani 1 1 d . . . . .
H43 H 0.838759 0.799750 0.619349 0.050 Uiso 1 1 calc R U . . .
H44 H 0.805506 0.796650 0.576936 0.050 Uiso 1 1 calc R U . . .
H45 H 0.719754 0.831130 0.603334 0.050 Uiso 1 1 calc R U . . .
C38 C 0.7813(2) 0.61038(16) 0.73411(7) 0.0197(5) Uani 1 1 d . . . . .
C39 C 0.8085(2) 0.52811(16) 0.71949(7) 0.0249(6) Uani 1 1 d . . . . .
H46 H 0.847343 0.534154 0.697677 0.037 Uiso 1 1 calc R U . . .
H47 H 0.855921 0.499229 0.737682 0.037 Uiso 1 1 calc R U . . .
H48 H 0.739494 0.498494 0.713805 0.037 Uiso 1 1 calc R U . . .
C40 C 0.8906(2) 0.65457(18) 0.74466(8) 0.0321(7) Uani 1 1 d . . . . .
H49 H 0.930886 0.662440 0.723248 0.048 Uiso 1 1 calc R U . . .
H50 H 0.874279 0.706159 0.755040 0.048 Uiso 1 1 calc R U . . .
H51 H 0.936316 0.623231 0.762399 0.048 Uiso 1 1 calc R U . . .
C41 C 0.7207(2) 0.59913(17) 0.76815(7) 0.0256(6) Uani 1 1 d . . . . .
H52 H 0.767555 0.568390 0.785816 0.038 Uiso 1 1 calc R U . . .
H53 H 0.704917 0.651045 0.778316 0.038 Uiso 1 1 calc R U . . .
H54 H 0.650901 0.570753 0.762092 0.038 Uiso 1 1 calc R U . . .
C42 C 0.33194(19) 0.73516(15) 0.58605(6) 0.0170(5) Uani 1 1 d . . . . .
C43 C 0.3453(2) 0.66059(15) 0.56789(7) 0.0172(5) Uani 1 1 d . . . . .
C44 C 0.3791(2) 0.67534(16) 0.53272(7) 0.0206(5) Uani 1 1 d . . . . .
H55 H 0.393810 0.636232 0.515445 0.025 Uiso 1 1 calc R U . . .
C45 C 0.3869(2) 0.75794(16) 0.52816(7) 0.0198(5) Uani 1 1 d . . . . .
H56 H 0.407733 0.784073 0.507227 0.024 Uiso 1 1 calc R U . . .
C46 C 0.35799(19) 0.79602(15) 0.56046(6) 0.0170(5) Uani 1 1 d . . . . .
Fe2 Fe 0.22933(3) 0.72711(2) 0.53758(2) 0.01852(9) Uani 1 1 d . . . . .
C47 C 0.0807(2) 0.6681(2) 0.53392(9) 0.0347(7) Uani 1 1 d . . . . .
H57 H 0.064600 0.621738 0.546954 0.042 Uiso 1 1 calc R U . . .
C48 C 0.1251(3) 0.67031(19) 0.49999(8) 0.0354(7) Uani 1 1 d . . . . .
H58 H 0.143834 0.625624 0.486257 0.043 Uiso 1 1 calc R U . . .
C49 C 0.1367(2) 0.75111(18) 0.49007(7) 0.0306(7) Uani 1 1 d . . . . .
H59 H 0.164519 0.769993 0.468610 0.037 Uiso 1 1 calc R U . . .
C50 C 0.0992(2) 0.79845(18) 0.51810(7) 0.0255(6) Uani 1 1 d . . . . .
H60 H 0.097442 0.854713 0.518723 0.031 Uiso 1 1 calc R U . . .
C51 C 0.0648(2) 0.7470(2) 0.54487(8) 0.0304(7) Uani 1 1 d . . . . .
H61 H 0.035896 0.762849 0.566616 0.037 Uiso 1 1 calc R U . . .
C52 C 0.3343(2) 0.57937(15) 0.58222(7) 0.0193(5) Uani 1 1 d . . . . .
C53 C 0.3821(2) 0.55889(15) 0.61642(7) 0.0170(5) Uani 1 1 d . . . . .
H62 H 0.418967 0.598209 0.631227 0.020 Uiso 1 1 calc R U . . .
C54 C 0.3760(2) 0.48118(16) 0.62902(7) 0.0205(5) Uani 1 1 d . . . . .
C55 C 0.3221(2) 0.42510(17) 0.60659(8) 0.0298(6) Uani 1 1 d . . . . .
H63 H 0.316574 0.372334 0.615131 0.036 Uiso 1 1 calc R U . . .
C56 C 0.2754(3) 0.44302(18) 0.57195(8) 0.0327(7) Uani 1 1 d . . . . .
C57 C 0.2821(2) 0.52065(17) 0.56046(8) 0.0269(6) Uani 1 1 d . . . . .
H64 H 0.250308 0.534425 0.537130 0.032 Uiso 1 1 calc R U . . .
C58 C 0.4260(2) 0.45578(16) 0.66657(7) 0.0218(6) Uani 1 1 d . . . . .
C59 C 0.4890(2) 0.52378(17) 0.68607(7) 0.0266(6) Uani 1 1 d . . . . .
H65 H 0.438778 0.568814 0.688145 0.040 Uiso 1 1 calc R U . . .
H66 H 0.517636 0.506315 0.710141 0.040 Uiso 1 1 calc R U . . .
H67 H 0.550996 0.539869 0.672444 0.040 Uiso 1 1 calc R U . . .
C60 C 0.3308(2) 0.42991(19) 0.68864(8) 0.0326(7) Uani 1 1 d . . . . .
H68 H 0.289867 0.386237 0.676307 0.049 Uiso 1 1 calc R U . . .
H69 H 0.361169 0.412282 0.712498 0.049 Uiso 1 1 calc R U . . .
H70 H 0.280470 0.474707 0.691190 0.049 Uiso 1 1 calc R U . . .
C61 C 0.5070(2) 0.38635(18) 0.66379(8) 0.0307(7) Uani 1 1 d . . . . .
H71 H 0.468173 0.341944 0.651335 0.046 Uiso 1 1 calc R U . . .
H72 H 0.568880 0.403183 0.650287 0.046 Uiso 1 1 calc R U . . .
H73 H 0.535520 0.369628 0.687984 0.046 Uiso 1 1 calc R U . . .
C62 C 0.2258(4) 0.3766(2) 0.54651(12) 0.0336(9) Uani 0.798(5) 1 d . U P A 1
C63 C 0.3161(4) 0.3167(3) 0.53860(13) 0.0544(13) Uani 0.798(5) 1 d . U P A 1
H74 H 0.350875 0.295532 0.561289 0.082 Uiso 0.798(5) 1 calc R U P A 1
H75 H 0.282670 0.273263 0.524001 0.082 Uiso 0.798(5) 1 calc R U P A 1
H76 H 0.372442 0.343119 0.525464 0.082 Uiso 0.798(5) 1 calc R U P A 1
C64 C 0.1340(5) 0.3354(3) 0.56552(13) 0.0504(12) Uani 0.798(5) 1 d . U P A 1
H77 H 0.165204 0.314470 0.588726 0.076 Uiso 0.798(5) 1 calc R U P A 1
H78 H 0.075270 0.373586 0.569450 0.076 Uiso 0.798(5) 1 calc R U P A 1
H79 H 0.103031 0.291714 0.550528 0.076 Uiso 0.798(5) 1 calc R U P A 1
C65 C 0.1738(4) 0.4082(3) 0.51057(12) 0.0384(10) Uani 0.798(5) 1 d . U P A 1
H80 H 0.115719 0.446716 0.514901 0.058 Uiso 0.798(5) 1 calc R U P A 1
H81 H 0.231002 0.434055 0.497613 0.058 Uiso 0.798(5) 1 calc R U P A 1
H82 H 0.141230 0.364200 0.496150 0.058 Uiso 0.798(5) 1 calc R U P A 1
C66 C 0.1744(19) 0.3861(12) 0.5586(5) 0.045(2) Uani 0.202(5) 1 d . U P A 2
C67 C 0.1751(18) 0.3064(11) 0.5770(5) 0.045(2) Uani 0.202(5) 1 d . U P A 2
H83 H 0.153867 0.312921 0.601580 0.067 Uiso 0.202(5) 1 calc R U P A 2
H84 H 0.122185 0.271000 0.563622 0.067 Uiso 0.202(5) 1 calc R U P A 2
H85 H 0.249724 0.283469 0.577734 0.067 Uiso 0.202(5) 1 calc R U P A 2
C68 C 0.2065(19) 0.3781(13) 0.5211(6) 0.047(2) Uani 0.202(5) 1 d . U P A 2
H86 H 0.205493 0.430418 0.509619 0.070 Uiso 0.202(5) 1 calc R U P A 2
H87 H 0.281250 0.355571 0.521491 0.070 Uiso 0.202(5) 1 calc R U P A 2
H88 H 0.153711 0.343102 0.507380 0.070 Uiso 0.202(5) 1 calc R U P A 2
C69 C 0.0550(15) 0.4236(11) 0.5596(5) 0.050(3) Uani 0.202(5) 1 d . U P A 2
H89 H 0.036719 0.427987 0.584555 0.074 Uiso 0.202(5) 1 calc R U P A 2
H90 H 0.054072 0.476422 0.548606 0.074 Uiso 0.202(5) 1 calc R U P A 2
H91 H 0.000282 0.389738 0.546110 0.074 Uiso 0.202(5) 1 calc R U P A 2
C70 C 0.36424(19) 0.88354(15) 0.56452(7) 0.0167(5) Uani 1 1 d . . . . .
C71 C 0.41657(19) 0.91982(15) 0.59521(7) 0.0171(5) Uani 1 1 d . . . . .
H92 H 0.440322 0.888156 0.615470 0.020 Uiso 1 1 calc R U . . .
C72 C 0.4346(2) 1.00170(16) 0.59665(7) 0.0196(5) Uani 1 1 d . . . . .
C73 C 0.3964(2) 1.04666(16) 0.56659(7) 0.0222(6) Uani 1 1 d . . . . .
H93 H 0.406513 1.102480 0.567352 0.027 Uiso 1 1 calc R U . . .
C74 C 0.3438(2) 1.01264(16) 0.53548(7) 0.0209(5) Uani 1 1 d . . . . .
C75 C 0.3279(2) 0.93107(16) 0.53511(7) 0.0197(5) Uani 1 1 d . . . . .
H94 H 0.291477 0.906932 0.514339 0.024 Uiso 1 1 calc R U . . .
C76 C 0.4981(2) 1.04126(16) 0.62936(7) 0.0246(6) Uani 1 1 d . . . . .
C77 C 0.4199(5) 1.1018(4) 0.64642(16) 0.0562(16) Uani 0.625(5) 1 d . U P B 1
H95 H 0.354608 1.074042 0.653906 0.084 Uiso 0.625(5) 1 calc R U P B 1
H96 H 0.459919 1.126911 0.667391 0.084 Uiso 0.625(5) 1 calc R U P B 1
H97 H 0.396321 1.142530 0.628645 0.084 Uiso 0.625(5) 1 calc R U P B 1
C78 C 0.5358(6) 0.9834(4) 0.65931(16) 0.0574(16) Uani 0.625(5) 1 d . U P B 1
H98 H 0.471684 0.953421 0.666348 0.086 Uiso 0.625(5) 1 calc R U P B 1
H99 H 0.590488 0.946665 0.650743 0.086 Uiso 0.625(5) 1 calc R U P B 1
H100 H 0.569405 1.012832 0.680106 0.086 Uiso 0.625(5) 1 calc R U P B 1
C79 C 0.5964(5) 1.0874(4) 0.61847(15) 0.0537(15) Uani 0.625(5) 1 d . U P B 1
H101 H 0.571907 1.124589 0.599217 0.081 Uiso 0.625(5) 1 calc R U P B 1
H102 H 0.630041 1.116961 0.639234 0.081 Uiso 0.625(5) 1 calc R U P B 1
H103 H 0.651124 1.050793 0.609870 0.081 Uiso 0.625(5) 1 calc R U P B 1
C80 C 0.5169(11) 1.1293(7) 0.6228(3) 0.064(2) Uani 0.375(5) 1 d . U P B 2
H104 H 0.555701 1.135946 0.600962 0.097 Uiso 0.375(5) 1 calc R U P B 2
H105 H 0.445186 1.156648 0.619737 0.097 Uiso 0.375(5) 1 calc R U P B 2
H106 H 0.561902 1.151980 0.643345 0.097 Uiso 0.375(5) 1 calc R U P B 2
C81 C 0.4403(8) 1.0286(7) 0.6617(2) 0.050(2) Uani 0.375(5) 1 d . U P B 2
H107 H 0.429480 0.971645 0.665177 0.075 Uiso 0.375(5) 1 calc R U P B 2
H108 H 0.484745 1.050456 0.682547 0.075 Uiso 0.375(5) 1 calc R U P B 2
H109 H 0.368029 1.055124 0.658940 0.075 Uiso 0.375(5) 1 calc R U P B 2
C82 C 0.6136(9) 1.0000(7) 0.6342(3) 0.060(2) Uani 0.375(5) 1 d . U P B 2
H110 H 0.652735 1.008349 0.612549 0.090 Uiso 0.375(5) 1 calc R U P B 2
H111 H 0.657217 1.022680 0.655032 0.090 Uiso 0.375(5) 1 calc R U P B 2
H112 H 0.603550 0.943091 0.637930 0.090 Uiso 0.375(5) 1 calc R U P B 2
C83 C 0.3044(2) 1.06417(17) 0.50272(7) 0.0254(6) Uani 1 1 d . . . . .
C84 C 0.3950(3) 1.1211(2) 0.49451(10) 0.0300(9) Uani 0.779(5) 1 d . U P C 1
H113 H 0.461867 1.091338 0.489925 0.045 Uiso 0.779(5) 1 calc R U P C 1
H114 H 0.370318 1.152477 0.473198 0.045 Uiso 0.779(5) 1 calc R U P C 1
H115 H 0.411569 1.156591 0.515060 0.045 Uiso 0.779(5) 1 calc R U P C 1
C85 C 0.1996(3) 1.1081(3) 0.50996(12) 0.0357(10) Uani 0.779(5) 1 d . U P C 1
H116 H 0.142085 1.069905 0.515209 0.054 Uiso 0.779(5) 1 calc R U P C 1
H117 H 0.214961 1.143476 0.530604 0.054 Uiso 0.779(5) 1 calc R U P C 1
H118 H 0.173710 1.139362 0.488742 0.054 Uiso 0.779(5) 1 calc R U P C 1
C86 C 0.2769(5) 1.0126(3) 0.46857(11) 0.0477(12) Uani 0.779(5) 1 d . U P C 1
H119 H 0.218086 0.974747 0.473000 0.072 Uiso 0.779(5) 1 calc R U P C 1
H120 H 0.251746 1.046817 0.448276 0.072 Uiso 0.779(5) 1 calc R U P C 1
H121 H 0.343443 0.983628 0.462916 0.072 Uiso 0.779(5) 1 calc R U P C 1
C87 C 0.3569(14) 1.0400(10) 0.4716(4) 0.040(3) Uani 0.221(5) 1 d . U P C 2
H122 H 0.437633 1.041234 0.476889 0.061 Uiso 0.221(5) 1 calc R U P C 2
H123 H 0.333406 0.986011 0.464875 0.061 Uiso 0.221(5) 1 calc R U P C 2
H124 H 0.335517 1.076152 0.451626 0.061 Uiso 0.221(5) 1 calc R U P C 2
C88 C 0.3315(14) 1.1611(9) 0.5120(4) 0.043(3) Uani 0.221(5) 1 d . U P C 2
H125 H 0.295043 1.176806 0.533314 0.064 Uiso 0.221(5) 1 calc R U P C 2
H126 H 0.411766 1.168821 0.516436 0.064 Uiso 0.221(5) 1 calc R U P C 2
H127 H 0.303163 1.193671 0.491431 0.064 Uiso 0.221(5) 1 calc R U P C 2
C89 C 0.1795(14) 1.0652(11) 0.4985(4) 0.037(2) Uani 0.221(5) 1 d . U P C 2
H128 H 0.151426 1.082376 0.521123 0.055 Uiso 0.221(5) 1 calc R U P C 2
H129 H 0.153985 1.101935 0.479250 0.055 Uiso 0.221(5) 1 calc R U P C 2
H130 H 0.151874 1.011793 0.492499 0.055 Uiso 0.221(5) 1 calc R U P C 2
C90 C 0.0386(5) 0.7695(3) 0.84580(13) 0.0870(17) Uani 1 1 d . . . . .
H131 H -0.023384 0.784515 0.828499 0.130 Uiso 1 1 calc R U . . .
H132 H 0.089479 0.734804 0.834036 0.130 Uiso 1 1 calc R U . . .
H133 H 0.010146 0.741476 0.866074 0.130 Uiso 1 1 calc R U . . .
C91 C 0.0999(4) 0.8432(3) 0.85936(12) 0.0731(14) Uani 1 1 d . . . . .
H134 H 0.047533 0.878509 0.870668 0.088 Uiso 1 1 calc R U . . .
H135 H 0.126815 0.871840 0.838651 0.088 Uiso 1 1 calc R U . . .
C92 C 0.1989(4) 0.8255(3) 0.88671(11) 0.0632(12) Uani 1 1 d . . . . .
H136 H 0.173191 0.791488 0.905949 0.076 Uiso 1 1 calc R U . . .
H137 H 0.254825 0.795162 0.874532 0.076 Uiso 1 1 calc R U . . .
C93 C 0.2540(4) 0.8985(3) 0.90379(11) 0.0629(12) Uani 1 1 d . . . . .
H138 H 0.199141 0.927499 0.917044 0.075 Uiso 1 1 calc R U . . .
H139 H 0.276493 0.933843 0.884527 0.075 Uiso 1 1 calc R U . . .
C94 C 0.3555(4) 0.8804(3) 0.92955(11) 0.0649(12) Uani 1 1 d . . . . .
H140 H 0.410573 0.851576 0.916319 0.078 Uiso 1 1 calc R U . . .
H141 H 0.333154 0.845043 0.948834 0.078 Uiso 1 1 calc R U . . .
C95 C 0.4100(5) 0.9543(3) 0.94660(13) 0.0802(15) Uani 1 1 d . . . . .
H142 H 0.474497 0.938873 0.962807 0.120 Uiso 1 1 calc R U . . .
H143 H 0.434047 0.989014 0.927709 0.120 Uiso 1 1 calc R U . . .
H144 H 0.356576 0.982477 0.960246 0.120 Uiso 1 1 calc R U . . .
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'
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
C4 Al1 C42 123.52(10) . . ?
C4 Al1 C1 116.45(11) . . ?
C42 Al1 C1 119.89(11) . . ?
C2 C1 Al1 117.09(19) . . ?
C2 C1 H1 108.0 . . ?
Al1 C1 H1 108.0 . . ?
C2 C1 H2 108.0 . . ?
Al1 C1 H2 108.0 . . ?
H1 C1 H2 107.3 . . ?
C3 C2 C1 127.0(3) . . ?
C3 C2 H3 116.5 . . ?
C1 C2 H3 116.5 . . ?
C2 C3 H4 120.0 . . ?
C2 C3 H5 120.0 . . ?
H4 C3 H5 120.0 . . ?
C8 C4 C5 105.7(2) . . ?
C8 C4 Al1 133.97(18) . . ?
C5 C4 Al1 119.71(17) . . ?
C8 C4 Fe1 68.43(13) . . ?
C5 C4 Fe1 67.87(13) . . ?
Al1 C4 Fe1 120.83(12) . . ?
C6 C5 C4 109.2(2) . . ?
C6 C5 C14 123.7(2) . . ?
C4 C5 C14 127.0(2) . . ?
C6 C5 Fe1 68.58(14) . . ?
C4 C5 Fe1 71.36(13) . . ?
C14 C5 Fe1 129.17(17) . . ?
C7 C6 C5 107.8(2) . . ?
C7 C6 Fe1 69.73(14) . . ?
C5 C6 Fe1 70.51(14) . . ?
C7 C6 H6 126.1 . . ?
C5 C6 H6 126.1 . . ?
Fe1 C6 H6 125.3 . . ?
C6 C7 C8 108.7(2) . . ?
C6 C7 Fe1 69.56(14) . . ?
C8 C7 Fe1 70.96(14) . . ?
C6 C7 H7 125.6 . . ?
C8 C7 H7 125.6 . . ?
Fe1 C7 H7 125.4 . . ?
C7 C8 C4 108.5(2) . . ?
C7 C8 C28 122.6(2) . . ?
C4 C8 C28 128.8(2) . . ?
C7 C8 Fe1 68.22(14) . . ?
C4 C8 Fe1 70.94(13) . . ?
C28 C8 Fe1 128.44(17) . . ?
C6 Fe1 C7 40.70(10) . . ?
C6 Fe1 C10 125.67(11) . . ?
C7 Fe1 C10 162.37(11) . . ?
C6 Fe1 C11 105.10(11) . . ?
C7 Fe1 C11 124.30(11) . . ?
C10 Fe1 C11 40.52(11) . . ?
C6 Fe1 C9 164.64(10) . . ?
C7 Fe1 C9 154.47(10) . . ?
C10 Fe1 C9 40.45(11) . . ?
C11 Fe1 C9 68.14(11) . . ?
C6 Fe1 C12 116.44(11) . . ?
C7 Fe1 C12 105.90(11) . . ?
C10 Fe1 C12 68.03(11) . . ?
C11 Fe1 C12 40.48(11) . . ?
C9 Fe1 C12 68.05(11) . . ?
C6 Fe1 C5 40.91(9) . . ?
C7 Fe1 C5 68.33(10) . . ?
C10 Fe1 C5 108.63(10) . . ?
C11 Fe1 C5 118.28(10) . . ?
C9 Fe1 C5 128.85(10) . . ?
C12 Fe1 C5 151.55(11) . . ?
C6 Fe1 C13 151.55(10) . . ?
C7 Fe1 C13 118.92(10) . . ?
C10 Fe1 C13 67.94(10) . . ?
C11 Fe1 C13 68.02(11) . . ?
C9 Fe1 C13 40.43(10) . . ?
C12 Fe1 C13 40.39(11) . . ?
C5 Fe1 C13 166.84(10) . . ?
C6 Fe1 C8 68.63(10) . . ?
C7 Fe1 C8 40.83(9) . . ?
C10 Fe1 C8 155.77(10) . . ?
C11 Fe1 C8 162.91(11) . . ?
C9 Fe1 C8 121.72(10) . . ?
C12 Fe1 C8 126.68(10) . . ?
C5 Fe1 C8 68.10(9) . . ?
C13 Fe1 C8 109.46(10) . . ?
C6 Fe1 C4 69.12(10) . . ?
C7 Fe1 C4 68.82(9) . . ?
C10 Fe1 C4 121.02(10) . . ?
C11 Fe1 C4 153.77(10) . . ?
C9 Fe1 C4 110.44(10) . . ?
C12 Fe1 C4 165.32(10) . . ?
C5 Fe1 C4 40.76(9) . . ?
C13 Fe1 C4 129.05(10) . . ?
C8 Fe1 C4 40.63(9) . . ?
C10 C9 C13 107.9(2) . . ?
C10 C9 Fe1 69.71(15) . . ?
C13 C9 Fe1 70.00(15) . . ?
C10 C9 H8 126.0 . . ?
C13 C9 H8 126.0 . . ?
Fe1 C9 H8 125.8 . . ?
C9 C10 C11 108.1(2) . . ?
C9 C10 Fe1 69.84(15) . . ?
C11 C10 Fe1 69.75(15) . . ?
C9 C10 H9 125.9 . . ?
C11 C10 H9 125.9 . . ?
Fe1 C10 H9 126.1 . . ?
C10 C11 C12 107.9(2) . . ?
C10 C11 Fe1 69.73(15) . . ?
C12 C11 Fe1 69.86(15) . . ?
C10 C11 H10 126.1 . . ?
C12 C11 H10 126.1 . . ?
Fe1 C11 H10 125.9 . . ?
C13 C12 C11 108.1(2) . . ?
C13 C12 Fe1 69.97(15) . . ?
C11 C12 Fe1 69.66(15) . . ?
C13 C12 H11 126.0 . . ?
C11 C12 H11 126.0 . . ?
Fe1 C12 H11 126.0 . . ?
C12 C13 C9 108.0(2) . . ?
C12 C13 Fe1 69.64(15) . . ?
C9 C13 Fe1 69.56(15) . . ?
C12 C13 H12 126.0 . . ?
C9 C13 H12 126.0 . . ?
Fe1 C13 H12 126.4 . . ?
C15 C14 C19 119.2(2) . . ?
C15 C14 C5 119.7(2) . . ?
C19 C14 C5 120.9(2) . . ?
C14 C15 C16 121.0(2) . . ?
C14 C15 H13 119.5 . . ?
C16 C15 H13 119.5 . . ?
C17 C16 C15 117.9(2) . . ?
C17 C16 C20 122.1(2) . . ?
C15 C16 C20 119.9(2) . . ?
C16 C17 C18 122.9(2) . . ?
C16 C17 H14 118.6 . . ?
C18 C17 H14 118.6 . . ?
C19 C18 C17 117.6(2) . . ?
C19 C18 C24 123.3(2) . . ?
C17 C18 C24 119.0(2) . . ?
C18 C19 C14 121.3(2) . . ?
C18 C19 H15 119.3 . . ?
C14 C19 H15 119.3 . . ?
C16 C20 C22 109.3(2) . . ?
C16 C20 C21 109.3(2) . . ?
C22 C20 C21 109.8(2) . . ?
C16 C20 C23 112.2(2) . . ?
C22 C20 C23 107.7(3) . . ?
C21 C20 C23 108.5(2) . . ?
C20 C21 H16 109.5 . . ?
C20 C21 H17 109.5 . . ?
H16 C21 H17 109.5 . . ?
C20 C21 H18 109.5 . . ?
H16 C21 H18 109.5 . . ?
H17 C21 H18 109.5 . . ?
C20 C22 H19 109.5 . . ?
C20 C22 H20 109.5 . . ?
H19 C22 H20 109.5 . . ?
C20 C22 H21 109.5 . . ?
H19 C22 H21 109.5 . . ?
H20 C22 H21 109.5 . . ?
C20 C23 H22 109.5 . . ?
C20 C23 H23 109.5 . . ?
H22 C23 H23 109.5 . . ?
C20 C23 H24 109.5 . . ?
H22 C23 H24 109.5 . . ?
H23 C23 H24 109.5 . . ?
C18 C24 C26 110.5(2) . . ?
C18 C24 C27 112.2(2) . . ?
C26 C24 C27 107.9(2) . . ?
C18 C24 C25 108.3(2) . . ?
C26 C24 C25 108.9(2) . . ?
C27 C24 C25 108.9(2) . . ?
C24 C25 H25 109.5 . . ?
C24 C25 H26 109.5 . . ?
H25 C25 H26 109.5 . . ?
C24 C25 H27 109.5 . . ?
H25 C25 H27 109.5 . . ?
H26 C25 H27 109.5 . . ?
C24 C26 H28 109.5 . . ?
C24 C26 H29 109.5 . . ?
H28 C26 H29 109.5 . . ?
C24 C26 H30 109.5 . . ?
H28 C26 H30 109.5 . . ?
H29 C26 H30 109.5 . . ?
C24 C27 H31 109.5 . . ?
C24 C27 H32 109.5 . . ?
H31 C27 H32 109.5 . . ?
C24 C27 H33 109.5 . . ?
H31 C27 H33 109.5 . . ?
H32 C27 H33 109.5 . . ?
C29 C28 C33 118.8(2) . . ?
C29 C28 C8 121.5(2) . . ?
C33 C28 C8 119.5(2) . . ?
C28 C29 C30 121.4(2) . . ?
C28 C29 H34 119.3 . . ?
C30 C29 H34 119.3 . . ?
C31 C30 C29 118.0(2) . . ?
C31 C30 C34 121.8(2) . . ?
C29 C30 C34 120.2(2) . . ?
C30 C31 C32 122.4(2) . . ?
C30 C31 H35 118.8 . . ?
C32 C31 H35 118.8 . . ?
C33 C32 C31 118.1(2) . . ?
C33 C32 C38 122.4(2) . . ?
C31 C32 C38 119.5(2) . . ?
C32 C33 C28 121.2(2) . . ?
C32 C33 H36 119.4 . . ?
C28 C33 H36 119.4 . . ?
C35 C34 C37 109.5(2) . . ?
C35 C34 C36 107.9(2) . . ?
C37 C34 C36 108.2(2) . . ?
C35 C34 C30 110.5(2) . . ?
C37 C34 C30 108.2(2) . . ?
C36 C34 C30 112.4(2) . . ?
C34 C35 H37 109.5 . . ?
C34 C35 H38 109.5 . . ?
H37 C35 H38 109.5 . . ?
C34 C35 H39 109.5 . . ?
H37 C35 H39 109.5 . . ?
H38 C35 H39 109.5 . . ?
C34 C36 H40 109.5 . . ?
C34 C36 H41 109.5 . . ?
H40 C36 H41 109.5 . . ?
C34 C36 H42 109.5 . . ?
H40 C36 H42 109.5 . . ?
H41 C36 H42 109.5 . . ?
C34 C37 H43 109.5 . . ?
C34 C37 H44 109.5 . . ?
H43 C37 H44 109.5 . . ?
C34 C37 H45 109.5 . . ?
H43 C37 H45 109.5 . . ?
H44 C37 H45 109.5 . . ?
C41 C38 C32 112.6(2) . . ?
C41 C38 C39 108.3(2) . . ?
C32 C38 C39 110.0(2) . . ?
C41 C38 C40 108.0(2) . . ?
C32 C38 C40 108.9(2) . . ?
C39 C38 C40 108.8(2) . . ?
C38 C39 H46 109.5 . . ?
C38 C39 H47 109.5 . . ?
H46 C39 H47 109.5 . . ?
C38 C39 H48 109.5 . . ?
H46 C39 H48 109.5 . . ?
H47 C39 H48 109.5 . . ?
C38 C40 H49 109.5 . . ?
C38 C40 H50 109.5 . . ?
H49 C40 H50 109.5 . . ?
C38 C40 H51 109.5 . . ?
H49 C40 H51 109.5 . . ?
H50 C40 H51 109.5 . . ?
C38 C41 H52 109.5 . . ?
C38 C41 H53 109.5 . . ?
H52 C41 H53 109.5 . . ?
C38 C41 H54 109.5 . . ?
H52 C41 H54 109.5 . . ?
H53 C41 H54 109.5 . . ?
C43 C42 C46 105.5(2) . . ?
C43 C42 Al1 123.57(19) . . ?
C46 C42 Al1 130.65(19) . . ?
C43 C42 Fe2 67.83(13) . . ?
C46 C42 Fe2 68.09(13) . . ?
Al1 C42 Fe2 123.57(12) . . ?
C44 C43 C42 109.4(2) . . ?
C44 C43 C52 122.3(2) . . ?
C42 C43 C52 128.2(2) . . ?
C44 C43 Fe2 68.63(14) . . ?
C42 C43 Fe2 71.60(14) . . ?
C52 C43 Fe2 128.66(17) . . ?
C45 C44 C43 108.1(2) . . ?
C45 C44 Fe2 69.80(15) . . ?
C43 C44 Fe2 70.46(14) . . ?
C45 C44 H55 126.0 . . ?
C43 C44 H55 126.0 . . ?
Fe2 C44 H55 125.4 . . ?
C44 C45 C46 108.5(2) . . ?
C44 C45 Fe2 69.70(15) . . ?
C46 C45 Fe2 70.73(14) . . ?
C44 C45 H56 125.7 . . ?
C46 C45 H56 125.7 . . ?
Fe2 C45 H56 125.4 . . ?
C45 C46 C42 108.5(2) . . ?
C45 C46 C70 121.1(2) . . ?
C42 C46 C70 130.3(2) . . ?
C45 C46 Fe2 68.30(14) . . ?
C42 C46 Fe2 71.13(14) . . ?
C70 C46 Fe2 129.12(17) . . ?
C44 Fe2 C45 40.51(11) . . ?
C44 Fe2 C48 103.83(12) . . ?
C45 Fe2 C48 122.21(12) . . ?
C44 Fe2 C47 124.63(12) . . ?
C45 Fe2 C47 160.36(12) . . ?
C48 Fe2 C47 40.56(13) . . ?
C44 Fe2 C49 115.56(11) . . ?
C45 Fe2 C49 104.45(11) . . ?
C48 Fe2 C49 40.64(12) . . ?
C47 Fe2 C49 68.19(12) . . ?
C44 Fe2 C43 40.91(10) . . ?
C45 Fe2 C43 68.30(10) . . ?
C48 Fe2 C43 118.22(12) . . ?
C47 Fe2 C43 108.90(11) . . ?
C49 Fe2 C43 151.31(11) . . ?
C44 Fe2 C51 163.81(12) . . ?
C45 Fe2 C51 155.69(12) . . ?
C48 Fe2 C51 67.72(13) . . ?
C47 Fe2 C51 40.17(13) . . ?
C49 Fe2 C51 67.71(12) . . ?
C43 Fe2 C51 129.57(11) . . ?
C44 Fe2 C50 151.36(11) . . ?
C45 Fe2 C50 119.17(11) . . ?
C48 Fe2 C50 67.96(12) . . ?
C47 Fe2 C50 67.79(12) . . ?
C49 Fe2 C50 40.39(11) . . ?
C43 Fe2 C50 167.19(11) . . ?
C51 Fe2 C50 40.09(11) . . ?
C44 Fe2 C46 68.52(10) . . ?
C45 Fe2 C46 40.96(10) . . ?
C48 Fe2 C46 161.05(12) . . ?
C47 Fe2 C46 157.76(12) . . ?
C49 Fe2 C46 125.51(11) . . ?
C43 Fe2 C46 68.06(10) . . ?
C51 Fe2 C46 123.74(11) . . ?
C50 Fe2 C46 109.98(11) . . ?
C44 Fe2 C42 68.97(10) . . ?
C45 Fe2 C42 68.96(10) . . ?
C48 Fe2 C42 154.50(12) . . ?
C47 Fe2 C42 122.44(11) . . ?
C49 Fe2 C42 164.76(11) . . ?
C43 Fe2 C42 40.57(10) . . ?
C51 Fe2 C42 112.35(10) . . ?
C50 Fe2 C42 129.76(11) . . ?
C46 Fe2 C42 40.78(10) . . ?
C51 C47 C48 107.8(3) . . ?
C51 C47 Fe2 70.27(16) . . ?
C48 C47 Fe2 69.47(17) . . ?
C51 C47 H57 126.1 . . ?
C48 C47 H57 126.1 . . ?
Fe2 C47 H57 125.7 . . ?
C47 C48 C49 108.1(3) . . ?
C47 C48 Fe2 69.97(16) . . ?
C49 C48 Fe2 70.13(16) . . ?
C47 C48 H58 125.9 . . ?
C49 C48 H58 125.9 . . ?
Fe2 C48 H58 125.5 . . ?
C50 C49 C48 107.6(3) . . ?
C50 C49 Fe2 70.15(15) . . ?
C48 C49 Fe2 69.22(16) . . ?
C50 C49 H59 126.2 . . ?
C48 C49 H59 126.2 . . ?
Fe2 C49 H59 126.0 . . ?
C51 C50 C49 107.9(3) . . ?
C51 C50 Fe2 69.75(16) . . ?
C49 C50 Fe2 69.46(16) . . ?
C51 C50 H60 126.1 . . ?
C49 C50 H60 126.1 . . ?
Fe2 C50 H60 126.3 . . ?
C47 C51 C50 108.7(3) . . ?
C47 C51 Fe2 69.56(17) . . ?
C50 C51 Fe2 70.16(16) . . ?
C47 C51 H61 125.7 . . ?
C50 C51 H61 125.7 . . ?
Fe2 C51 H61 126.2 . . ?
C57 C52 C53 119.1(2) . . ?
C57 C52 C43 119.8(2) . . ?
C53 C52 C43 121.0(2) . . ?
C54 C53 C52 120.7(2) . . ?
C54 C53 H62 119.7 . . ?
C52 C53 H62 119.7 . . ?
C55 C54 C53 118.2(2) . . ?
C55 C54 C58 119.1(2) . . ?
C53 C54 C58 122.7(2) . . ?
C54 C55 C56 122.8(3) . . ?
C54 C55 H63 118.6 . . ?
C56 C55 H63 118.6 . . ?
C57 C56 C55 117.5(3) . . ?
C57 C56 C62 121.5(3) . . ?
C55 C56 C62 120.8(3) . . ?
C57 C56 C66 122.4(8) . . ?
C55 C56 C66 113.2(8) . . ?
C56 C57 C52 121.8(3) . . ?
C56 C57 H64 119.1 . . ?
C52 C57 H64 119.1 . . ?
C59 C58 C61 108.1(2) . . ?
C59 C58 C60 108.9(2) . . ?
C61 C58 C60 109.4(2) . . ?
C59 C58 C54 111.4(2) . . ?
C61 C58 C54 110.7(2) . . ?
C60 C58 C54 108.3(2) . . ?
C58 C59 H65 109.5 . . ?
C58 C59 H66 109.5 . . ?
H65 C59 H66 109.5 . . ?
C58 C59 H67 109.5 . . ?
H65 C59 H67 109.5 . . ?
H66 C59 H67 109.5 . . ?
C58 C60 H68 109.5 . . ?
C58 C60 H69 109.5 . . ?
H68 C60 H69 109.5 . . ?
C58 C60 H70 109.5 . . ?
H68 C60 H70 109.5 . . ?
H69 C60 H70 109.5 . . ?
C58 C61 H71 109.5 . . ?
C58 C61 H72 109.5 . . ?
H71 C61 H72 109.5 . . ?
C58 C61 H73 109.5 . . ?
H71 C61 H73 109.5 . . ?
H72 C61 H73 109.5 . . ?
C65 C62 C63 107.9(4) . . ?
C65 C62 C64 107.7(4) . . ?
C63 C62 C64 110.2(4) . . ?
C65 C62 C56 113.1(3) . . ?
C63 C62 C56 110.4(3) . . ?
C64 C62 C56 107.5(4) . . ?
C62 C63 H74 109.5 . . ?
C62 C63 H75 109.5 . . ?
H74 C63 H75 109.5 . . ?
C62 C63 H76 109.5 . . ?
H74 C63 H76 109.5 . . ?
H75 C63 H76 109.5 . . ?
C62 C64 H77 109.5 . . ?
C62 C64 H78 109.5 . . ?
H77 C64 H78 109.5 . . ?
C62 C64 H79 109.5 . . ?
H77 C64 H79 109.5 . . ?
H78 C64 H79 109.5 . . ?
C62 C65 H80 109.5 . . ?
C62 C65 H81 109.5 . . ?
H80 C65 H81 109.5 . . ?
C62 C65 H82 109.5 . . ?
H80 C65 H82 109.5 . . ?
H81 C65 H82 109.5 . . ?
C68 C66 C67 110.8(19) . . ?
C68 C66 C69 111.7(16) . . ?
C67 C66 C69 108.5(19) . . ?
C68 C66 C56 95.3(16) . . ?
C67 C66 C56 114.8(14) . . ?
C69 C66 C56 115.3(14) . . ?
C66 C67 H83 109.5 . . ?
C66 C67 H84 109.5 . . ?
H83 C67 H84 109.5 . . ?
C66 C67 H85 109.5 . . ?
H83 C67 H85 109.5 . . ?
H84 C67 H85 109.5 . . ?
C66 C68 H86 109.5 . . ?
C66 C68 H87 109.5 . . ?
H86 C68 H87 109.5 . . ?
C66 C68 H88 109.5 . . ?
H86 C68 H88 109.5 . . ?
H87 C68 H88 109.5 . . ?
C66 C69 H89 109.5 . . ?
C66 C69 H90 109.5 . . ?
H89 C69 H90 109.5 . . ?
C66 C69 H91 109.5 . . ?
H89 C69 H91 109.5 . . ?
H90 C69 H91 109.5 . . ?
C75 C70 C71 118.7(2) . . ?
C75 C70 C46 118.7(2) . . ?
C71 C70 C46 122.2(2) . . ?
C72 C71 C70 121.4(2) . . ?
C72 C71 H92 119.3 . . ?
C70 C71 H92 119.3 . . ?
C71 C72 C73 117.7(2) . . ?
C71 C72 C76 121.6(2) . . ?
C73 C72 C76 120.6(2) . . ?
C74 C73 C72 122.6(2) . . ?
C74 C73 H93 118.7 . . ?
C72 C73 H93 118.7 . . ?
C75 C74 C73 117.9(2) . . ?
C75 C74 C83 121.2(2) . . ?
C73 C74 C83 121.0(2) . . ?
C74 C75 C70 121.7(2) . . ?
C74 C75 H94 119.1 . . ?
C70 C75 H94 119.1 . . ?
C79 C76 C78 109.6(4) . . ?
C81 C76 C80 111.4(7) . . ?
C81 C76 C72 110.5(4) . . ?
C79 C76 C72 111.2(3) . . ?
C78 C76 C72 113.7(3) . . ?
C80 C76 C72 111.4(4) . . ?
C81 C76 C82 109.1(7) . . ?
C80 C76 C82 108.0(7) . . ?
C72 C76 C82 106.2(4) . . ?
C79 C76 C77 106.9(4) . . ?
C78 C76 C77 105.9(4) . . ?
C72 C76 C77 109.2(3) . . ?
C76 C77 H95 109.5 . . ?
C76 C77 H96 109.5 . . ?
H95 C77 H96 109.5 . . ?
C76 C77 H97 109.5 . . ?
H95 C77 H97 109.5 . . ?
H96 C77 H97 109.5 . . ?
C76 C78 H98 109.5 . . ?
C76 C78 H99 109.5 . . ?
H98 C78 H99 109.5 . . ?
C76 C78 H100 109.5 . . ?
H98 C78 H100 109.5 . . ?
H99 C78 H100 109.5 . . ?
C76 C79 H101 109.5 . . ?
C76 C79 H102 109.5 . . ?
H101 C79 H102 109.5 . . ?
C76 C79 H103 109.5 . . ?
H101 C79 H103 109.5 . . ?
H102 C79 H103 109.5 . . ?
C76 C80 H104 109.5 . . ?
C76 C80 H105 109.5 . . ?
H104 C80 H105 109.5 . . ?
C76 C80 H106 109.5 . . ?
H104 C80 H106 109.5 . . ?
H105 C80 H106 109.5 . . ?
C76 C81 H107 109.5 . . ?
C76 C81 H108 109.5 . . ?
H107 C81 H108 109.5 . . ?
C76 C81 H109 109.5 . . ?
H107 C81 H109 109.5 . . ?
H108 C81 H109 109.5 . . ?
C76 C82 H110 109.5 . . ?
C76 C82 H111 109.5 . . ?
H110 C82 H111 109.5 . . ?
C76 C82 H112 109.5 . . ?
H110 C82 H112 109.5 . . ?
H111 C82 H112 109.5 . . ?
C87 C83 C89 115.5(10) . . ?
C84 C83 C85 111.0(3) . . ?
C87 C83 C74 110.8(6) . . ?
C89 C83 C74 109.1(6) . . ?
C84 C83 C74 109.9(2) . . ?
C85 C83 C74 109.9(2) . . ?
C84 C83 C86 107.3(3) . . ?
C85 C83 C86 107.3(3) . . ?
C74 C83 C86 111.3(3) . . ?
C87 C83 C88 110.4(9) . . ?
C89 C83 C88 100.6(9) . . ?
C74 C83 C88 110.0(5) . . ?
C83 C84 H113 109.5 . . ?
C83 C84 H114 109.5 . . ?
H113 C84 H114 109.5 . . ?
C83 C84 H115 109.5 . . ?
H113 C84 H115 109.5 . . ?
H114 C84 H115 109.5 . . ?
C83 C85 H116 109.5 . . ?
C83 C85 H117 109.5 . . ?
H116 C85 H117 109.5 . . ?
C83 C85 H118 109.5 . . ?
H116 C85 H118 109.5 . . ?
H117 C85 H118 109.5 . . ?
C83 C86 H119 109.5 . . ?
C83 C86 H120 109.5 . . ?
H119 C86 H120 109.5 . . ?
C83 C86 H121 109.5 . . ?
H119 C86 H121 109.5 . . ?
H120 C86 H121 109.5 . . ?
C83 C87 H122 109.5 . . ?
C83 C87 H123 109.5 . . ?
H122 C87 H123 109.5 . . ?
C83 C87 H124 109.5 . . ?
H122 C87 H124 109.5 . . ?
H123 C87 H124 109.5 . . ?
C83 C88 H125 109.5 . . ?
C83 C88 H126 109.5 . . ?
H125 C88 H126 109.5 . . ?
C83 C88 H127 109.5 . . ?
H125 C88 H127 109.5 . . ?
H126 C88 H127 109.5 . . ?
C83 C89 H128 109.5 . . ?
C83 C89 H129 109.5 . . ?
H128 C89 H129 109.5 . . ?
C83 C89 H130 109.5 . . ?
H128 C89 H130 109.5 . . ?
H129 C89 H130 109.5 . . ?
C91 C90 H131 109.5 . . ?
C91 C90 H132 109.5 . . ?
H131 C90 H132 109.5 . . ?
C91 C90 H133 109.5 . . ?
H131 C90 H133 109.5 . . ?
H132 C90 H133 109.5 . . ?
C90 C91 C92 113.2(4) . . ?
C90 C91 H134 108.9 . . ?
C92 C91 H134 108.9 . . ?
C90 C91 H135 108.9 . . ?
C92 C91 H135 108.9 . . ?
H134 C91 H135 107.7 . . ?
C93 C92 C91 114.3(4) . . ?
C93 C92 H136 108.7 . . ?
C91 C92 H136 108.7 . . ?
C93 C92 H137 108.7 . . ?
C91 C92 H137 108.7 . . ?
H136 C92 H137 107.6 . . ?
C92 C93 C94 113.8(4) . . ?
C92 C93 H138 108.8 . . ?
C94 C93 H138 108.8 . . ?
C92 C93 H139 108.8 . . ?
C94 C93 H139 108.8 . . ?
H138 C93 H139 107.7 . . ?
C93 C94 C95 113.3(4) . . ?
C93 C94 H140 108.9 . . ?
C95 C94 H140 108.9 . . ?
C93 C94 H141 108.9 . . ?
C95 C94 H141 108.9 . . ?
H140 C94 H141 107.7 . . ?
C94 C95 H142 109.5 . . ?
C94 C95 H143 109.5 . . ?
H142 C95 H143 109.5 . . ?
C94 C95 H144 109.5 . . ?
H142 C95 H144 109.5 . . ?
H143 C95 H144 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
Al1 C4 1.960(3) . ?
Al1 C42 1.969(3) . ?
Al1 C1 1.980(3) . ?
C1 C2 1.485(4) . ?
C1 H1 0.9900 . ?
C1 H2 0.9900 . ?
C2 C3 1.322(4) . ?
C2 H3 0.9500 . ?
C3 H4 0.9500 . ?
C3 H5 0.9500 . ?
C4 C8 1.451(3) . ?
C4 C5 1.451(3) . ?
C4 Fe1 2.106(2) . ?
C5 C6 1.430(3) . ?
C5 C14 1.495(3) . ?
C5 Fe1 2.059(2) . ?
C6 C7 1.415(3) . ?
C6 Fe1 2.033(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.433(3) . ?
C7 Fe1 2.035(2) . ?
C7 H7 0.9500 . ?
C8 C28 1.487(3) . ?
C8 Fe1 2.072(2) . ?
Fe1 C10 2.052(3) . ?
Fe1 C11 2.052(3) . ?
Fe1 C9 2.054(3) . ?
Fe1 C12 2.055(3) . ?
Fe1 C13 2.060(3) . ?
C9 C10 1.420(4) . ?
C9 C13 1.421(4) . ?
C9 H8 0.9500 . ?
C10 C11 1.421(4) . ?
C10 H9 0.9500 . ?
C11 C12 1.421(4) . ?
C11 H10 0.9500 . ?
C12 C13 1.421(4) . ?
C12 H11 0.9500 . ?
C13 H12 0.9500 . ?
C14 C15 1.395(3) . ?
C14 C19 1.401(3) . ?
C15 C16 1.404(3) . ?
C15 H13 0.9500 . ?
C16 C17 1.387(4) . ?
C16 C20 1.528(4) . ?
C17 C18 1.403(4) . ?
C17 H14 0.9500 . ?
C18 C19 1.393(3) . ?
C18 C24 1.532(3) . ?
C19 H15 0.9500 . ?
C20 C22 1.531(4) . ?
C20 C21 1.533(4) . ?
C20 C23 1.537(4) . ?
C21 H16 0.9800 . ?
C21 H17 0.9800 . ?
C21 H18 0.9800 . ?
C22 H19 0.9800 . ?
C22 H20 0.9800 . ?
C22 H21 0.9800 . ?
C23 H22 0.9800 . ?
C23 H23 0.9800 . ?
C23 H24 0.9800 . ?
C24 C26 1.533(4) . ?
C24 C27 1.536(4) . ?
C24 C25 1.539(4) . ?
C25 H25 0.9800 . ?
C25 H26 0.9800 . ?
C25 H27 0.9800 . ?
C26 H28 0.9800 . ?
C26 H29 0.9800 . ?
C26 H30 0.9800 . ?
C27 H31 0.9800 . ?
C27 H32 0.9800 . ?
C27 H33 0.9800 . ?
C28 C29 1.391(3) . ?
C28 C33 1.409(3) . ?
C29 C30 1.399(3) . ?
C29 H34 0.9500 . ?
C30 C31 1.392(3) . ?
C30 C34 1.539(3) . ?
C31 C32 1.400(4) . ?
C31 H35 0.9500 . ?
C32 C33 1.385(3) . ?
C32 C38 1.536(3) . ?
C33 H36 0.9500 . ?
C34 C35 1.529(4) . ?
C34 C37 1.535(4) . ?
C34 C36 1.536(4) . ?
C35 H37 0.9800 . ?
C35 H38 0.9800 . ?
C35 H39 0.9800 . ?
C36 H40 0.9800 . ?
C36 H41 0.9800 . ?
C36 H42 0.9800 . ?
C37 H43 0.9800 . ?
C37 H44 0.9800 . ?
C37 H45 0.9800 . ?
C38 C41 1.532(4) . ?
C38 C39 1.538(4) . ?
C38 C40 1.539(4) . ?
C39 H46 0.9800 . ?
C39 H47 0.9800 . ?
C39 H48 0.9800 . ?
C40 H49 0.9800 . ?
C40 H50 0.9800 . ?
C40 H51 0.9800 . ?
C41 H52 0.9800 . ?
C41 H53 0.9800 . ?
C41 H54 0.9800 . ?
C42 C43 1.445(4) . ?
C42 C46 1.455(4) . ?
C42 Fe2 2.108(2) . ?
C43 C44 1.430(4) . ?
C43 C52 1.481(4) . ?
C43 Fe2 2.058(2) . ?
C44 C45 1.408(4) . ?
C44 Fe2 2.034(3) . ?
C44 H55 0.9500 . ?
C45 C46 1.436(3) . ?
C45 Fe2 2.035(3) . ?
C45 H56 0.9500 . ?
C46 C70 1.486(4) . ?
C46 Fe2 2.067(2) . ?
Fe2 C48 2.042(3) . ?
Fe2 C47 2.049(3) . ?
Fe2 C49 2.055(3) . ?
Fe2 C51 2.058(3) . ?
Fe2 C50 2.064(3) . ?
C47 C51 1.410(5) . ?
C47 C48 1.418(5) . ?
C47 H57 0.9500 . ?
C48 C49 1.423(4) . ?
C48 H58 0.9500 . ?
C49 C50 1.422(4) . ?
C49 H59 0.9500 . ?
C50 C51 1.413(4) . ?
C50 H60 0.9500 . ?
C51 H61 0.9500 . ?
C52 C57 1.397(4) . ?
C52 C53 1.399(4) . ?
C53 C54 1.397(4) . ?
C53 H62 0.9500 . ?
C54 C55 1.389(4) . ?
C54 C58 1.539(4) . ?
C55 C56 1.398(4) . ?
C55 H63 0.9500 . ?
C56 C57 1.383(4) . ?
C56 C62 1.555(5) . ?
C56 C66 1.599(19) . ?
C57 H64 0.9500 . ?
C58 C59 1.527(4) . ?
C58 C61 1.536(4) . ?
C58 C60 1.536(4) . ?
C59 H65 0.9800 . ?
C59 H66 0.9800 . ?
C59 H67 0.9800 . ?
C60 H68 0.9800 . ?
C60 H69 0.9800 . ?
C60 H70 0.9800 . ?
C61 H71 0.9800 . ?
C61 H72 0.9800 . ?
C61 H73 0.9800 . ?
C62 C65 1.528(6) . ?
C62 C63 1.535(7) . ?
C62 C64 1.535(7) . ?
C63 H74 0.9800 . ?
C63 H75 0.9800 . ?
C63 H76 0.9800 . ?
C64 H77 0.9800 . ?
C64 H78 0.9800 . ?
C64 H79 0.9800 . ?
C65 H80 0.9800 . ?
C65 H81 0.9800 . ?
C65 H82 0.9800 . ?
C66 C68 1.49(3) . ?
C66 C67 1.51(3) . ?
C66 C69 1.58(3) . ?
C67 H83 0.9800 . ?
C67 H84 0.9800 . ?
C67 H85 0.9800 . ?
C68 H86 0.9800 . ?
C68 H87 0.9800 . ?
C68 H88 0.9800 . ?
C69 H89 0.9800 . ?
C69 H90 0.9800 . ?
C69 H91 0.9800 . ?
C70 C75 1.399(3) . ?
C70 C71 1.401(3) . ?
C71 C72 1.399(4) . ?
C71 H92 0.9500 . ?
C72 C73 1.400(4) . ?
C72 C76 1.538(4) . ?
C73 C74 1.398(4) . ?
C73 H93 0.9500 . ?
C74 C75 1.390(4) . ?
C74 C83 1.542(4) . ?
C75 H94 0.9500 . ?
C76 C81 1.460(10) . ?
C76 C79 1.506(6) . ?
C76 C78 1.525(6) . ?
C76 C80 1.527(12) . ?
C76 C82 1.557(11) . ?
C76 C77 1.564(7) . ?
C77 H95 0.9800 . ?
C77 H96 0.9800 . ?
C77 H97 0.9800 . ?
C78 H98 0.9800 . ?
C78 H99 0.9800 . ?
C78 H100 0.9800 . ?
C79 H101 0.9800 . ?
C79 H102 0.9800 . ?
C79 H103 0.9800 . ?
C80 H104 0.9800 . ?
C80 H105 0.9800 . ?
C80 H106 0.9800 . ?
C81 H107 0.9800 . ?
C81 H108 0.9800 . ?
C81 H109 0.9800 . ?
C82 H110 0.9800 . ?
C82 H111 0.9800 . ?
C82 H112 0.9800 . ?
C83 C87 1.431(15) . ?
C83 C89 1.505(17) . ?
C83 C84 1.508(5) . ?
C83 C85 1.513(5) . ?
C83 C86 1.556(5) . ?
C83 C88 1.698(16) . ?
C84 H113 0.9800 . ?
C84 H114 0.9800 . ?
C84 H115 0.9800 . ?
C85 H116 0.9800 . ?
C85 H117 0.9800 . ?
C85 H118 0.9800 . ?
C86 H119 0.9800 . ?
C86 H120 0.9800 . ?
C86 H121 0.9800 . ?
C87 H122 0.9800 . ?
C87 H123 0.9800 . ?
C87 H124 0.9800 . ?
C88 H125 0.9800 . ?
C88 H126 0.9800 . ?
C88 H127 0.9800 . ?
C89 H128 0.9800 . ?
C89 H129 0.9800 . ?
C89 H130 0.9800 . ?
C90 C91 1.512(7) . ?
C90 H131 0.9800 . ?
C90 H132 0.9800 . ?
C90 H133 0.9800 . ?
C91 C92 1.534(6) . ?
C91 H134 0.9900 . ?
C91 H135 0.9900 . ?
C92 C93 1.515(6) . ?
C92 H136 0.9900 . ?
C92 H137 0.9900 . ?
C93 C94 1.524(6) . ?
C93 H138 0.9900 . ?
C93 H139 0.9900 . ?
C94 C95 1.524(7) . ?
C94 H140 0.9900 . ?
C94 H141 0.9900 . ?
C95 H142 0.9800 . ?
C95 H143 0.9800 . ?
C95 H144 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
Al1 C1 C2 C3 121.0(3) . . . . ?
C8 C4 C5 C6 0.1(3) . . . . ?
Al1 C4 C5 C6 172.18(17) . . . . ?
Fe1 C4 C5 C6 58.29(17) . . . . ?
C8 C4 C5 C14 176.3(2) . . . . ?
Al1 C4 C5 C14 -11.6(3) . . . . ?
Fe1 C4 C5 C14 -125.5(3) . . . . ?
C8 C4 C5 Fe1 -58.24(16) . . . . ?
Al1 C4 C5 Fe1 113.89(16) . . . . ?
C4 C5 C6 C7 0.0(3) . . . . ?
C14 C5 C6 C7 -176.4(2) . . . . ?
Fe1 C5 C6 C7 60.01(17) . . . . ?
C4 C5 C6 Fe1 -59.99(17) . . . . ?
C14 C5 C6 Fe1 123.6(2) . . . . ?
C5 C6 C7 C8 -0.1(3) . . . . ?
Fe1 C6 C7 C8 60.40(17) . . . . ?
C5 C6 C7 Fe1 -60.50(17) . . . . ?
C6 C7 C8 C4 0.1(3) . . . . ?
Fe1 C7 C8 C4 59.67(17) . . . . ?
C6 C7 C8 C28 177.8(2) . . . . ?
Fe1 C7 C8 C28 -122.6(2) . . . . ?
C6 C7 C8 Fe1 -59.54(17) . . . . ?
C5 C4 C8 C7 -0.1(3) . . . . ?
Al1 C4 C8 C7 -170.60(19) . . . . ?
Fe1 C4 C8 C7 -57.99(17) . . . . ?
C5 C4 C8 C28 -177.6(2) . . . . ?
Al1 C4 C8 C28 11.9(4) . . . . ?
Fe1 C4 C8 C28 124.5(3) . . . . ?
C5 C4 C8 Fe1 57.88(16) . . . . ?
Al1 C4 C8 Fe1 -112.6(2) . . . . ?
C13 C9 C10 C11 0.4(3) . . . . ?
Fe1 C9 C10 C11 -59.45(18) . . . . ?
C13 C9 C10 Fe1 59.81(18) . . . . ?
C9 C10 C11 C12 -0.2(3) . . . . ?
Fe1 C10 C11 C12 -59.70(18) . . . . ?
C9 C10 C11 Fe1 59.50(18) . . . . ?
C10 C11 C12 C13 0.0(3) . . . . ?
Fe1 C11 C12 C13 -59.66(18) . . . . ?
C10 C11 C12 Fe1 59.61(18) . . . . ?
C11 C12 C13 C9 0.3(3) . . . . ?
Fe1 C12 C13 C9 -59.19(18) . . . . ?
C11 C12 C13 Fe1 59.46(18) . . . . ?
C10 C9 C13 C12 -0.4(3) . . . . ?
Fe1 C9 C13 C12 59.24(18) . . . . ?
C10 C9 C13 Fe1 -59.63(18) . . . . ?
C6 C5 C14 C15 119.4(3) . . . . ?
C4 C5 C14 C15 -56.3(4) . . . . ?
Fe1 C5 C14 C15 -151.9(2) . . . . ?
C6 C5 C14 C19 -56.3(3) . . . . ?
C4 C5 C14 C19 128.0(3) . . . . ?
Fe1 C5 C14 C19 32.4(3) . . . . ?
C19 C14 C15 C16 0.9(4) . . . . ?
C5 C14 C15 C16 -174.9(2) . . . . ?
C14 C15 C16 C17 -2.0(4) . . . . ?
C14 C15 C16 C20 175.4(2) . . . . ?
C15 C16 C17 C18 1.4(4) . . . . ?
C20 C16 C17 C18 -176.0(2) . . . . ?
C16 C17 C18 C19 0.4(4) . . . . ?
C16 C17 C18 C24 -178.1(2) . . . . ?
C17 C18 C19 C14 -1.6(4) . . . . ?
C24 C18 C19 C14 176.8(2) . . . . ?
C15 C14 C19 C18 1.0(4) . . . . ?
C5 C14 C19 C18 176.7(2) . . . . ?
C17 C16 C20 C22 119.0(3) . . . . ?
C15 C16 C20 C22 -58.3(3) . . . . ?
C17 C16 C20 C21 -120.8(3) . . . . ?
C15 C16 C20 C21 61.9(3) . . . . ?
C17 C16 C20 C23 -0.3(4) . . . . ?
C15 C16 C20 C23 -177.6(3) . . . . ?
C19 C18 C24 C26 127.5(3) . . . . ?
C17 C18 C24 C26 -54.1(3) . . . . ?
C19 C18 C24 C27 7.0(3) . . . . ?
C17 C18 C24 C27 -174.6(2) . . . . ?
C19 C18 C24 C25 -113.2(3) . . . . ?
C17 C18 C24 C25 65.2(3) . . . . ?
C7 C8 C28 C29 -132.1(3) . . . . ?
C4 C8 C28 C29 45.1(4) . . . . ?
Fe1 C8 C28 C29 141.1(2) . . . . ?
C7 C8 C28 C33 43.1(3) . . . . ?
C4 C8 C28 C33 -139.7(3) . . . . ?
Fe1 C8 C28 C33 -43.8(3) . . . . ?
C33 C28 C29 C30 -1.1(4) . . . . ?
C8 C28 C29 C30 174.1(2) . . . . ?
C28 C29 C30 C31 1.8(4) . . . . ?
C28 C29 C30 C34 -174.3(2) . . . . ?
C29 C30 C31 C32 -0.3(4) . . . . ?
C34 C30 C31 C32 175.7(2) . . . . ?
C30 C31 C32 C33 -2.0(4) . . . . ?
C30 C31 C32 C38 179.1(2) . . . . ?
C31 C32 C33 C28 2.8(4) . . . . ?
C38 C32 C33 C28 -178.3(2) . . . . ?
C29 C28 C33 C32 -1.3(4) . . . . ?
C8 C28 C33 C32 -176.6(2) . . . . ?
C31 C30 C34 C35 136.5(3) . . . . ?
C29 C30 C34 C35 -47.5(3) . . . . ?
C31 C30 C34 C37 -103.6(3) . . . . ?
C29 C30 C34 C37 72.4(3) . . . . ?
C31 C30 C34 C36 15.9(3) . . . . ?
C29 C30 C34 C36 -168.1(2) . . . . ?
C33 C32 C38 C41 13.7(3) . . . . ?
C31 C32 C38 C41 -167.4(2) . . . . ?
C33 C32 C38 C39 134.7(2) . . . . ?
C31 C32 C38 C39 -46.5(3) . . . . ?
C33 C32 C38 C40 -106.1(3) . . . . ?
C31 C32 C38 C40 72.8(3) . . . . ?
C46 C42 C43 C44 0.5(3) . . . . ?
Al1 C42 C43 C44 174.91(17) . . . . ?
Fe2 C42 C43 C44 58.40(17) . . . . ?
C46 C42 C43 C52 176.9(2) . . . . ?
Al1 C42 C43 C52 -8.7(4) . . . . ?
Fe2 C42 C43 C52 -125.2(3) . . . . ?
C46 C42 C43 Fe2 -57.93(15) . . . . ?
Al1 C42 C43 Fe2 116.51(17) . . . . ?
C42 C43 C44 C45 -0.3(3) . . . . ?
C52 C43 C44 C45 -177.0(2) . . . . ?
Fe2 C43 C44 C45 59.90(18) . . . . ?
C42 C43 C44 Fe2 -60.21(17) . . . . ?
C52 C43 C44 Fe2 123.1(2) . . . . ?
C43 C44 C45 C46 0.0(3) . . . . ?
Fe2 C44 C45 C46 60.32(17) . . . . ?
C43 C44 C45 Fe2 -60.32(17) . . . . ?
C44 C45 C46 C42 0.3(3) . . . . ?
Fe2 C45 C46 C42 59.98(16) . . . . ?
C44 C45 C46 C70 176.7(2) . . . . ?
Fe2 C45 C46 C70 -123.6(2) . . . . ?
C44 C45 C46 Fe2 -59.68(18) . . . . ?
C43 C42 C46 C45 -0.5(3) . . . . ?
Al1 C42 C46 C45 -174.36(18) . . . . ?
Fe2 C42 C46 C45 -58.23(16) . . . . ?
C43 C42 C46 C70 -176.5(2) . . . . ?
Al1 C42 C46 C70 9.6(4) . . . . ?
Fe2 C42 C46 C70 125.8(3) . . . . ?
C43 C42 C46 Fe2 57.76(16) . . . . ?
Al1 C42 C46 Fe2 -116.1(2) . . . . ?
C51 C47 C48 C49 0.1(3) . . . . ?
Fe2 C47 C48 C49 -60.0(2) . . . . ?
C51 C47 C48 Fe2 60.10(19) . . . . ?
C47 C48 C49 C50 0.0(3) . . . . ?
Fe2 C48 C49 C50 -59.93(19) . . . . ?
C47 C48 C49 Fe2 59.90(19) . . . . ?
C48 C49 C50 C51 -0.1(3) . . . . ?
Fe2 C49 C50 C51 -59.39(18) . . . . ?
C48 C49 C50 Fe2 59.34(19) . . . . ?
C48 C47 C51 C50 -0.1(3) . . . . ?
Fe2 C47 C51 C50 59.46(19) . . . . ?
C48 C47 C51 Fe2 -59.60(19) . . . . ?
C49 C50 C51 C47 0.1(3) . . . . ?
Fe2 C50 C51 C47 -59.09(19) . . . . ?
C49 C50 C51 Fe2 59.21(19) . . . . ?
C44 C43 C52 C57 -44.3(4) . . . . ?
C42 C43 C52 C57 139.7(3) . . . . ?
Fe2 C43 C52 C57 43.0(3) . . . . ?
C44 C43 C52 C53 131.2(3) . . . . ?
C42 C43 C52 C53 -44.8(4) . . . . ?
Fe2 C43 C52 C53 -141.4(2) . . . . ?
C57 C52 C53 C54 -1.2(4) . . . . ?
C43 C52 C53 C54 -176.8(2) . . . . ?
C52 C53 C54 C55 0.4(4) . . . . ?
C52 C53 C54 C58 -179.3(2) . . . . ?
C53 C54 C55 C56 1.0(4) . . . . ?
C58 C54 C55 C56 -179.3(3) . . . . ?
C54 C55 C56 C57 -1.6(5) . . . . ?
C54 C55 C56 C62 174.1(3) . . . . ?
C54 C55 C56 C66 -153.3(10) . . . . ?
C55 C56 C57 C52 0.7(5) . . . . ?
C62 C56 C57 C52 -174.9(3) . . . . ?
C66 C56 C57 C52 149.6(11) . . . . ?
C53 C52 C57 C56 0.7(4) . . . . ?
C43 C52 C57 C56 176.3(3) . . . . ?
C55 C54 C58 C59 175.8(3) . . . . ?
C53 C54 C58 C59 -4.5(3) . . . . ?
C55 C54 C58 C61 55.5(3) . . . . ?
C53 C54 C58 C61 -124.9(3) . . . . ?
C55 C54 C58 C60 -64.4(3) . . . . ?
C53 C54 C58 C60 115.3(3) . . . . ?
C57 C56 C62 C65 -7.4(6) . . . . ?
C55 C56 C62 C65 177.2(4) . . . . ?
C57 C56 C62 C63 113.7(4) . . . . ?
C55 C56 C62 C63 -61.8(5) . . . . ?
C57 C56 C62 C64 -126.2(4) . . . . ?
C55 C56 C62 C64 58.4(5) . . . . ?
C57 C56 C66 C68 70.4(17) . . . . ?
C55 C56 C66 C68 -139.5(12) . . . . ?
C57 C56 C66 C67 -173.8(13) . . . . ?
C55 C56 C66 C67 -24(2) . . . . ?
C57 C56 C66 C69 -46.6(19) . . . . ?
C55 C56 C66 C69 103.5(14) . . . . ?
C45 C46 C70 C75 40.9(3) . . . . ?
C42 C46 C70 C75 -143.5(3) . . . . ?
Fe2 C46 C70 C75 -45.3(3) . . . . ?
C45 C46 C70 C71 -131.6(3) . . . . ?
C42 C46 C70 C71 43.9(4) . . . . ?
Fe2 C46 C70 C71 142.1(2) . . . . ?
C75 C70 C71 C72 -1.1(4) . . . . ?
C46 C70 C71 C72 171.5(2) . . . . ?
C70 C71 C72 C73 1.3(4) . . . . ?
C70 C71 C72 C76 -176.3(2) . . . . ?
C71 C72 C73 C74 -1.4(4) . . . . ?
C76 C72 C73 C74 176.3(2) . . . . ?
C72 C73 C74 C75 1.1(4) . . . . ?
C72 C73 C74 C83 -179.1(2) . . . . ?
C73 C74 C75 C70 -0.9(4) . . . . ?
C83 C74 C75 C70 179.4(2) . . . . ?
C71 C70 C75 C74 0.9(4) . . . . ?
C46 C70 C75 C74 -172.0(2) . . . . ?
C71 C72 C76 C81 -61.5(6) . . . . ?
C73 C72 C76 C81 121.0(6) . . . . ?
C71 C72 C76 C79 123.2(4) . . . . ?
C73 C72 C76 C79 -54.4(5) . . . . ?
C71 C72 C76 C78 -1.1(5) . . . . ?
C73 C72 C76 C78 -178.7(4) . . . . ?
C71 C72 C76 C80 174.1(6) . . . . ?
C73 C72 C76 C80 -3.5(7) . . . . ?
C71 C72 C76 C82 56.8(6) . . . . ?
C73 C72 C76 C82 -120.8(6) . . . . ?
C71 C72 C76 C77 -119.1(4) . . . . ?
C73 C72 C76 C77 63.3(4) . . . . ?
C75 C74 C83 C87 -59.7(9) . . . . ?
C73 C74 C83 C87 120.6(9) . . . . ?
C75 C74 C83 C89 68.5(8) . . . . ?
C73 C74 C83 C89 -111.2(8) . . . . ?
C75 C74 C83 C84 -133.6(3) . . . . ?
C73 C74 C83 C84 46.6(4) . . . . ?
C75 C74 C83 C85 103.9(3) . . . . ?
C73 C74 C83 C85 -75.9(4) . . . . ?
C75 C74 C83 C86 -14.8(4) . . . . ?
C73 C74 C83 C86 165.4(3) . . . . ?
C75 C74 C83 C88 178.0(7) . . . . ?
C73 C74 C83 C88 -1.8(7) . . . . ?
C90 C91 C92 C93 -173.6(4) . . . . ?
C91 C92 C93 C94 -177.2(4) . . . . ?
C92 C93 C94 C95 -179.9(4) . . . . ?
