#------------------------------------------------------------------------------
#$Date: 2025-11-29 21:06:50 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303725 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/89/7718904.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_7718904
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         'C76 H98 Al Fe2, C24 B F20'
_chemical_formula_sum            'C100 H98 Al B F20 Fe2'
_chemical_formula_weight         1829.27
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc2myr1d
_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                100.303(2)
_cell_angle_beta                 103.336(2)
_cell_angle_gamma                93.648(3)
_cell_formula_units_Z            2
_cell_length_a                   13.4913(4)
_cell_length_b                   14.3835(5)
_cell_length_c                   24.4170(7)
_cell_measurement_reflns_used    26537
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      28.7090
_cell_measurement_theta_min      1.8350
_cell_volume                     4508.8(3)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'
_diffrn_radiation_source         'Incoatec ImS'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1474
_diffrn_reflns_av_unetI/netI     0.1433
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            66172
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         1.749
_exptl_absorpt_coefficient_mu    0.419
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.959
_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    1.347
_exptl_crystal_description       prism
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.504
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1166
_refine_ls_number_reflns         16766
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.1693
_refine_ls_R_factor_gt           0.0883
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+12.3369P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1087
_refine_ls_wR_factor_ref         0.1303
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9756
_reflns_number_total             16766
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt00966a3.cif
_cod_data_source_block           compound1
_cod_depositor_comments
'Adding full bibliography for 7718900--7718905.cif.'
_cod_original_cell_volume        4508.8(2)
_cod_database_code               7718904
_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   0.959
_shelx_estimated_absorpt_t_max   0.992
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
Al1 Al 0.54357(11) 0.45807(11) 0.73402(7) 0.0165(4) Uani 1 1 d . . . . .
Fe1 Fe 0.52265(6) 0.28269(5) 0.75002(3) 0.01576(19) Uani 1 1 d . . . . .
Fe2 Fe 0.68446(5) 0.59751(5) 0.74253(3) 0.01555(19) Uani 1 1 d . . . . .
C1 C 0.4441(4) 0.3988(3) 0.7656(2) 0.0140(12) Uani 1 1 d . . . . .
C2 C 0.4840(4) 0.3666(4) 0.8186(2) 0.0149(12) Uani 1 1 d . . . . .
C3 C 0.4442(4) 0.2711(4) 0.8125(2) 0.0167(12) Uani 1 1 d . . . . .
H1 H 0.459875 0.232868 0.840661 0.020 Uiso 1 1 calc R U . . .
C4 C 0.3768(4) 0.2422(4) 0.7573(2) 0.0159(12) Uani 1 1 d . . . . .
H2 H 0.338489 0.181468 0.742676 0.019 Uiso 1 1 calc R U . . .
C5 C 0.3755(4) 0.3182(4) 0.7269(2) 0.0141(12) Uani 1 1 d . . . . .
C6 C 0.6400(4) 0.3052(4) 0.7103(2) 0.0217(13) Uani 1 1 d . . . . .
H3 H 0.661639 0.362952 0.700654 0.026 Uiso 1 1 calc R U . . .
C7 C 0.6789(4) 0.2740(4) 0.7629(2) 0.0220(13) Uani 1 1 d . . . . .
H4 H 0.730862 0.308094 0.794679 0.026 Uiso 1 1 calc R U . . .
C8 C 0.6271(4) 0.1842(4) 0.7595(2) 0.0231(13) Uani 1 1 d . . . . .
H5 H 0.638188 0.147134 0.788468 0.028 Uiso 1 1 calc R U . . .
C9 C 0.5552(4) 0.1585(4) 0.7050(2) 0.0264(14) Uani 1 1 d . . . . .
H6 H 0.510331 0.101217 0.691309 0.032 Uiso 1 1 calc R U . . .
C10 C 0.5620(4) 0.2326(4) 0.6749(2) 0.0222(13) Uani 1 1 d . . . . .
H7 H 0.521957 0.234331 0.637667 0.027 Uiso 1 1 calc R U . . .
C11 C 0.5575(4) 0.4221(4) 0.8712(2) 0.0145(12) Uani 1 1 d . . . . .
C12 C 0.5436(4) 0.5160(4) 0.8932(2) 0.0188(12) Uani 1 1 d . . . . .
H8 H 0.488173 0.544527 0.873531 0.023 Uiso 1 1 calc R U . . .
C13 C 0.6100(4) 0.5682(4) 0.9435(2) 0.0181(12) Uani 1 1 d . . . . .
C14 C 0.6925(4) 0.5234(4) 0.9699(2) 0.0211(13) Uani 1 1 d . . . . .
H9 H 0.738947 0.558045 1.003897 0.025 Uiso 1 1 calc R U . . .
C15 C 0.7093(4) 0.4316(4) 0.9489(2) 0.0182(12) Uani 1 1 d . . . . .
C16 C 0.6398(4) 0.3812(4) 0.8995(2) 0.0174(12) Uani 1 1 d . . . . .
H10 H 0.648895 0.317445 0.884704 0.021 Uiso 1 1 calc R U . . .
C17 C 0.5926(4) 0.6681(4) 0.9710(2) 0.0227(13) Uani 1 1 d . . . . .
C18 C 0.6935(4) 0.7354(4) 0.9880(2) 0.0273(14) Uani 1 1 d . . . . .
H11 H 0.745006 0.711012 1.015564 0.041 Uiso 1 1 calc R U . . .
H12 H 0.680997 0.799017 1.005489 0.041 Uiso 1 1 calc R U . . .
H13 H 0.718343 0.738944 0.953649 0.041 Uiso 1 1 calc R U . . .
C19 C 0.5115(4) 0.7106(4) 0.9308(2) 0.0290(15) Uani 1 1 d . . . . .
H14 H 0.532141 0.712210 0.895040 0.043 Uiso 1 1 calc R U . . .
H15 H 0.504722 0.775297 0.949411 0.043 Uiso 1 1 calc R U . . .
H16 H 0.445595 0.671346 0.922263 0.043 Uiso 1 1 calc R U . . .
C20 C 0.5545(4) 0.6600(4) 1.0251(2) 0.0276(14) Uani 1 1 d . . . . .
H17 H 0.492113 0.615258 1.014254 0.041 Uiso 1 1 calc R U . . .
H18 H 0.539722 0.722527 1.042759 0.041 Uiso 1 1 calc R U . . .
H19 H 0.607644 0.636897 1.052494 0.041 Uiso 1 1 calc R U . . .
C21 C 0.8017(4) 0.3829(4) 0.9769(2) 0.0294(15) Uani 1 1 d . . . . .
C22 C 0.8667(4) 0.3558(5) 0.9330(2) 0.0442(19) Uani 1 1 d . . . . .
H20 H 0.927146 0.327870 0.951152 0.066 Uiso 1 1 calc R U . . .
H21 H 0.888668 0.412842 0.920284 0.066 Uiso 1 1 calc R U . . .
H22 H 0.825577 0.309491 0.899833 0.066 Uiso 1 1 calc R U . . .
C23 C 0.7616(5) 0.2922(4) 0.9937(2) 0.0374(16) Uani 1 1 d . . . . .
H23 H 0.720653 0.248447 0.959291 0.056 Uiso 1 1 calc R U . . .
H24 H 0.718908 0.308913 1.020752 0.056 Uiso 1 1 calc R U . . .
H25 H 0.819662 0.261441 1.011922 0.056 Uiso 1 1 calc R U . . .
C24 C 0.8702(4) 0.4474(4) 1.0303(2) 0.0365(16) Uani 1 1 d . . . . .
H26 H 0.830436 0.464729 1.058750 0.055 Uiso 1 1 calc R U . . .
H27 H 0.896908 0.505102 1.019956 0.055 Uiso 1 1 calc R U . . .
H28 H 0.927506 0.413946 1.046554 0.055 Uiso 1 1 calc R U . . .
C25 C 0.3193(3) 0.3104(3) 0.6660(2) 0.0126(11) Uani 1 1 d . . . . .
C26 C 0.3058(3) 0.3892(4) 0.6399(2) 0.0153(12) Uani 1 1 d . . . . .
H29 H 0.331974 0.450644 0.662242 0.018 Uiso 1 1 calc R U . . .
C27 C 0.2557(3) 0.3811(4) 0.5824(2) 0.0144(12) Uani 1 1 d . . . . .
C28 C 0.2182(4) 0.2891(4) 0.5505(2) 0.0175(12) Uani 1 1 d . . . . .
H30 H 0.185120 0.281684 0.510952 0.021 Uiso 1 1 calc R U . . .
C29 C 0.2278(3) 0.2084(4) 0.5747(2) 0.0134(12) Uani 1 1 d . . . . .
C30 C 0.2786(4) 0.2216(4) 0.6325(2) 0.0166(12) Uani 1 1 d . . . . .
H31 H 0.285741 0.167511 0.649837 0.020 Uiso 1 1 calc R U . . .
C31 C 0.2421(4) 0.4658(4) 0.5526(2) 0.0160(12) Uani 1 1 d . . . . .
C32 C 0.3119(4) 0.4634(4) 0.5108(2) 0.0237(13) Uani 1 1 d . . . . .
H32 H 0.383793 0.473160 0.532534 0.036 Uiso 1 1 calc R U . . .
H33 H 0.297976 0.513898 0.488864 0.036 Uiso 1 1 calc R U . . .
H34 H 0.298438 0.401559 0.484363 0.036 Uiso 1 1 calc R U . . .
C33 C 0.1307(4) 0.4630(4) 0.5169(2) 0.0244(14) Uani 1 1 d . . . . .
H35 H 0.114018 0.406001 0.486363 0.037 Uiso 1 1 calc R U . . .
H36 H 0.124089 0.519727 0.499848 0.037 Uiso 1 1 calc R U . . .
H37 H 0.083547 0.461643 0.541929 0.037 Uiso 1 1 calc R U . . .
C34 C 0.2680(4) 0.5615(3) 0.5954(2) 0.0199(13) Uani 1 1 d . . . . .
H38 H 0.225629 0.563177 0.623142 0.030 Uiso 1 1 calc R U . . .
H39 H 0.254402 0.613360 0.574572 0.030 Uiso 1 1 calc R U . . .
H40 H 0.340579 0.568830 0.615806 0.030 Uiso 1 1 calc R U . . .
C35 C 0.1840(4) 0.1079(4) 0.5409(2) 0.0189(12) Uani 1 1 d . . . . .
C36 C 0.0984(4) 0.0712(4) 0.5663(2) 0.0250(14) Uani 1 1 d . . . . .
H41 H 0.125128 0.074889 0.607599 0.037 Uiso 1 1 calc R U . . .
H42 H 0.073940 0.005033 0.547420 0.037 Uiso 1 1 calc R U . . .
H43 H 0.041534 0.110367 0.560056 0.037 Uiso 1 1 calc R U . . .
C37 C 0.2674(4) 0.0399(4) 0.5468(2) 0.0239(13) Uani 1 1 d . . . . .
H44 H 0.321760 0.060564 0.529656 0.036 Uiso 1 1 calc R U . . .
H45 H 0.237408 -0.024623 0.527017 0.036 Uiso 1 1 calc R U . . .
H46 H 0.296304 0.040373 0.587582 0.036 Uiso 1 1 calc R U . . .
C38 C 0.1394(4) 0.1060(4) 0.4765(2) 0.0223(13) Uani 1 1 d . . . . .
H47 H 0.081993 0.144746 0.472046 0.033 Uiso 1 1 calc R U . . .
H48 H 0.115249 0.040363 0.456398 0.033 Uiso 1 1 calc R U . . .
H49 H 0.192678 0.131709 0.460308 0.033 Uiso 1 1 calc R U . . .
C39 C 0.5462(4) 0.5450(4) 0.6838(2) 0.0153(12) Uani 1 1 d . . . . .
C40 C 0.6293(4) 0.5430(3) 0.6550(2) 0.0154(12) Uani 1 1 d . . . . .
C41 C 0.6784(4) 0.6364(3) 0.6643(2) 0.0161(12) Uani 1 1 d . . . . .
H50 H 0.735614 0.654048 0.650354 0.019 Uiso 1 1 calc R U . . .
C42 C 0.6285(4) 0.6990(4) 0.6976(2) 0.0162(12) Uani 1 1 d . . . . .
H51 H 0.646848 0.765622 0.709944 0.019 Uiso 1 1 calc R U . . .
C43 C 0.5458(4) 0.6457(4) 0.7098(2) 0.0141(12) Uani 1 1 d . . . . .
C44 C 0.7234(4) 0.5314(4) 0.8125(2) 0.0232(13) Uani 1 1 d . . . . .
H52 H 0.685525 0.478797 0.819609 0.028 Uiso 1 1 calc R U . . .
C45 C 0.8020(4) 0.5274(4) 0.7817(2) 0.0222(13) Uani 1 1 d . . . . .
H53 H 0.825129 0.471049 0.764421 0.027 Uiso 1 1 calc R U . . .
C46 C 0.8392(4) 0.6210(4) 0.7813(2) 0.0261(14) Uani 1 1 d . . . . .
H54 H 0.891592 0.638418 0.763722 0.031 Uiso 1 1 calc R U . . .
C47 C 0.7848(4) 0.6848(4) 0.8116(2) 0.0253(14) Uani 1 1 d . . . . .
H55 H 0.794682 0.752266 0.817953 0.030 Uiso 1 1 calc R U . . .
C48 C 0.7129(4) 0.6297(4) 0.8307(2) 0.0250(14) Uani 1 1 d . . . . .
H56 H 0.665987 0.654038 0.851784 0.030 Uiso 1 1 calc R U . . .
C49 C 0.6623(4) 0.4593(3) 0.6214(2) 0.0128(11) Uani 1 1 d . . . . .
C50 C 0.5929(4) 0.3929(3) 0.5792(2) 0.0148(12) Uani 1 1 d . . . . .
H57 H 0.521495 0.397994 0.573343 0.018 Uiso 1 1 calc R U . . .
C51 C 0.6267(4) 0.3192(4) 0.5455(2) 0.0145(12) Uani 1 1 d . . . . .
C52 C 0.7310(4) 0.3101(3) 0.5568(2) 0.0148(12) Uani 1 1 d . . . . .
H58 H 0.754462 0.258800 0.534662 0.018 Uiso 1 1 calc R U . . .
C53 C 0.8027(4) 0.3745(4) 0.5998(2) 0.0159(12) Uani 1 1 d . . . . .
C54 C 0.7675(4) 0.4498(4) 0.6307(2) 0.0156(12) Uani 1 1 d . . . . .
H59 H 0.815261 0.495987 0.658674 0.019 Uiso 1 1 calc R U . . .
C55 C 0.5503(4) 0.2521(4) 0.4945(2) 0.0150(12) Uani 1 1 d . . . . .
C56 C 0.4631(4) 0.2066(4) 0.5150(2) 0.0222(13) Uani 1 1 d . . . . .
H60 H 0.431703 0.256578 0.535866 0.033 Uiso 1 1 calc R U . . .
H61 H 0.490528 0.164061 0.540595 0.033 Uiso 1 1 calc R U . . .
H62 H 0.411249 0.170264 0.481824 0.033 Uiso 1 1 calc R U . . .
C57 C 0.5050(4) 0.3103(4) 0.4495(2) 0.0230(13) Uani 1 1 d . . . . .
H63 H 0.454790 0.268841 0.417584 0.035 Uiso 1 1 calc R U . . .
H64 H 0.559996 0.337406 0.435098 0.035 Uiso 1 1 calc R U . . .
H65 H 0.471200 0.361690 0.467221 0.035 Uiso 1 1 calc R U . . .
C58 C 0.6015(4) 0.1724(4) 0.4646(2) 0.0280(15) Uani 1 1 d . . . . .
H66 H 0.629615 0.132777 0.491911 0.042 Uiso 1 1 calc R U . . .
H67 H 0.657026 0.200382 0.450857 0.042 Uiso 1 1 calc R U . . .
H68 H 0.550707 0.133284 0.431977 0.042 Uiso 1 1 calc R U . . .
C59 C 0.9175(4) 0.3595(4) 0.6156(2) 0.0175(12) Uani 1 1 d . . . . .
C60 C 0.9858(4) 0.4553(4) 0.6319(2) 0.0224(13) Uani 1 1 d . . . . .
H69 H 0.974318 0.492740 0.667160 0.034 Uiso 1 1 calc R U . . .
H70 H 0.968487 0.490430 0.600713 0.034 Uiso 1 1 calc R U . . .
H71 H 1.057937 0.443667 0.638215 0.034 Uiso 1 1 calc R U . . .
C61 C 0.9486(4) 0.2969(4) 0.5660(2) 0.0279(14) Uani 1 1 d . . . . .
H72 H 1.022969 0.294589 0.576078 0.042 Uiso 1 1 calc R U . . .
H73 H 0.929223 0.323596 0.531309 0.042 Uiso 1 1 calc R U . . .
H74 H 0.913682 0.232471 0.558885 0.042 Uiso 1 1 calc R U . . .
C62 C 0.9369(4) 0.3118(4) 0.6676(2) 0.0356(16) Uani 1 1 d . . . . .
H75 H 0.921953 0.353786 0.700341 0.053 Uiso 1 1 calc R U . . .
H76 H 1.008779 0.299298 0.677448 0.053 Uiso 1 1 calc R U . . .
H77 H 0.892455 0.251674 0.658486 0.053 Uiso 1 1 calc R U . . .
C63 C 0.4790(4) 0.6890(3) 0.7459(2) 0.0148(12) Uani 1 1 d . . . . .
C64 C 0.3903(4) 0.6379(4) 0.7511(2) 0.0158(12) Uani 1 1 d . . . . .
H78 H 0.374365 0.572945 0.732585 0.019 Uiso 1 1 calc R U . . .
C65 C 0.3254(4) 0.6798(4) 0.7826(2) 0.0174(12) Uani 1 1 d . . . . .
C66 C 0.3510(4) 0.7744(4) 0.8094(2) 0.0200(13) Uani 1 1 d . . . . .
H79 H 0.306622 0.803952 0.830612 0.024 Uiso 1 1 calc R U . . .
C67 C 0.4385(4) 0.8284(4) 0.8068(2) 0.0217(13) Uani 1 1 d . . . . .
C68 C 0.5010(4) 0.7840(4) 0.7740(2) 0.0187(12) Uani 1 1 d . . . . .
H80 H 0.560327 0.819717 0.770775 0.022 Uiso 1 1 calc R U . . .
C69 C 0.2239(4) 0.6266(4) 0.7849(2) 0.0180(12) Uani 1 1 d . . . . .
C70 C 0.2206(4) 0.5182(4) 0.7670(2) 0.0272(14) Uani 1 1 d . . . . .
H81 H 0.157466 0.487470 0.772166 0.041 Uiso 1 1 calc R U . . .
H82 H 0.279993 0.496387 0.790746 0.041 Uiso 1 1 calc R U . . .
H83 H 0.222318 0.501762 0.726487 0.041 Uiso 1 1 calc R U . . .
C71 C 0.2073(4) 0.6467(4) 0.8457(2) 0.0300(15) Uani 1 1 d . . . . .
H84 H 0.207717 0.715287 0.858630 0.045 Uiso 1 1 calc R U . . .
H85 H 0.262277 0.623375 0.871875 0.045 Uiso 1 1 calc R U . . .
H86 H 0.141079 0.614164 0.845584 0.045 Uiso 1 1 calc R U . . .
C72 C 0.1371(4) 0.6621(4) 0.7441(2) 0.0276(14) Uani 1 1 d . . . . .
H87 H 0.139851 0.731371 0.755224 0.041 Uiso 1 1 calc R U . . .
H88 H 0.070970 0.632454 0.746160 0.041 Uiso 1 1 calc R U . . .
H89 H 0.144816 0.645326 0.704691 0.041 Uiso 1 1 calc R U . . .
C73 C 0.4647(4) 0.9338(4) 0.8354(2) 0.0290(15) Uani 1 1 d . . . . .
C74 C 0.412(4) 0.957(2) 0.8848(19) 0.031(4) Uani 0.60(3) 1 d . U P A 1
H90 H 0.428929 0.913509 0.911167 0.047 Uiso 0.60(3) 1 calc R U P A 1
H91 H 0.435574 1.022810 0.905653 0.047 Uiso 0.60(3) 1 calc R U P A 1
H92 H 0.337505 0.951069 0.869248 0.047 Uiso 0.60(3) 1 calc R U P A 1
C75 C 0.4446(17) 0.9953(14) 0.7932(8) 0.033(3) Uani 0.60(3) 1 d . U P A 1
H93 H 0.480662 0.975933 0.763152 0.049 Uiso 0.60(3) 1 calc R U P A 1
H94 H 0.370752 0.989722 0.775827 0.049 Uiso 0.60(3) 1 calc R U P A 1
H95 H 0.468821 1.061462 0.812232 0.049 Uiso 0.60(3) 1 calc R U P A 1
C76 C 0.5839(14) 0.9502(13) 0.8682(9) 0.032(3) Uani 0.60(3) 1 d . U P A 1
H96 H 0.597086 0.908991 0.896457 0.048 Uiso 0.60(3) 1 calc R U P A 1
H97 H 0.625228 0.934822 0.840377 0.048 Uiso 0.60(3) 1 calc R U P A 1
H98 H 0.602090 1.016806 0.887942 0.048 Uiso 0.60(3) 1 calc R U P A 1
C77 C 0.407(6) 0.969(4) 0.883(3) 0.027(4) Uani 0.40(3) 1 d . U P A 2
H99 H 0.335509 0.940766 0.869874 0.041 Uiso 0.40(3) 1 calc R U P A 2
H100 H 0.439977 0.949299 0.918402 0.041 Uiso 0.40(3) 1 calc R U P A 2
H101 H 0.409876 1.038247 0.889392 0.041 Uiso 0.40(3) 1 calc R U P A 2
C78 C 0.404(2) 0.987(2) 0.7842(12) 0.030(4) Uani 0.40(3) 1 d . U P A 2
H102 H 0.331435 0.962714 0.772545 0.046 Uiso 0.40(3) 1 calc R U P A 2
H103 H 0.411661 1.055724 0.798803 0.046 Uiso 0.40(3) 1 calc R U P A 2
H104 H 0.434157 0.973771 0.750994 0.046 Uiso 0.40(3) 1 calc R U P A 2
C79 C 0.572(2) 0.9720(19) 0.8510(13) 0.034(4) Uani 0.40(3) 1 d . U P A 2
H105 H 0.578189 1.039546 0.868838 0.050 Uiso 0.40(3) 1 calc R U P A 2
H106 H 0.611051 0.937475 0.878234 0.050 Uiso 0.40(3) 1 calc R U P A 2
H107 H 0.598039 0.964964 0.816476 0.050 Uiso 0.40(3) 1 calc R U P A 2
B1 B 0.9537(4) -0.0020(4) 0.7638(3) 0.0185(14) Uani 1 1 d . . . . .
C80 C 0.9391(4) -0.0383(4) 0.8218(2) 0.0208(13) Uani 1 1 d . . . . .
C81 C 0.9847(4) -0.1106(4) 0.8451(2) 0.0224(13) Uani 1 1 d . . . . .
C82 C 0.9780(4) -0.1323(4) 0.8971(3) 0.0289(14) Uani 1 1 d . . . . .
C83 C 0.9232(4) -0.0785(4) 0.9293(2) 0.0293(15) Uani 1 1 d . . . . .
C84 C 0.8763(4) -0.0049(4) 0.9092(2) 0.0275(14) Uani 1 1 d . . . . .
C85 C 0.8852(4) 0.0131(4) 0.8577(2) 0.0209(13) Uani 1 1 d . . . . .
F1 F 1.0420(2) -0.1670(2) 0.81657(13) 0.0311(8) Uani 1 1 d . . . . .
F2 F 1.0243(3) -0.2047(2) 0.91615(14) 0.0422(9) Uani 1 1 d . . . . .
F3 F 0.9163(3) -0.0981(3) 0.98073(13) 0.0438(9) Uani 1 1 d . . . . .
F4 F 0.8231(2) 0.0486(2) 0.94122(13) 0.0396(9) Uani 1 1 d . . . . .
F5 F 0.8373(2) 0.0873(2) 0.84014(13) 0.0286(8) Uani 1 1 d . . . . .
C86 C 0.8448(4) 0.0083(3) 0.7183(2) 0.0166(12) Uani 1 1 d . . . . .
C87 C 0.7471(4) -0.0309(3) 0.7166(2) 0.0171(12) Uani 1 1 d . . . . .
C88 C 0.6613(4) -0.0288(4) 0.6729(2) 0.0207(13) Uani 1 1 d . . . . .
C89 C 0.6693(4) 0.0150(4) 0.6289(2) 0.0203(13) Uani 1 1 d . . . . .
C90 C 0.7642(4) 0.0553(4) 0.6276(2) 0.0203(13) Uani 1 1 d . . . . .
C91 C 0.8480(4) 0.0488(4) 0.6706(2) 0.0193(13) Uani 1 1 d . . . . .
F6 F 0.7303(2) -0.0755(2) 0.75889(12) 0.0227(7) Uani 1 1 d . . . . .
F7 F 0.5686(2) -0.0686(2) 0.67539(13) 0.0283(8) Uani 1 1 d . . . . .
F8 F 0.5854(2) 0.0208(2) 0.58721(13) 0.0300(8) Uani 1 1 d . . . . .
F9 F 0.7735(2) 0.0983(2) 0.58423(12) 0.0282(8) Uani 1 1 d . . . . .
F10 F 0.9400(2) 0.0858(2) 0.66550(12) 0.0243(7) Uani 1 1 d . . . . .
C92 C 1.1251(4) 0.1029(4) 0.8208(2) 0.0199(13) Uani 1 1 d . . . . .
C93 C 1.0237(4) 0.1018(4) 0.7907(2) 0.0193(13) Uani 1 1 d . . . . .
C94 C 0.9918(4) 0.1919(4) 0.7915(2) 0.0227(13) Uani 1 1 d . . . . .
C95 C 1.0551(4) 0.2751(4) 0.8180(2) 0.0251(14) Uani 1 1 d . . . . .
C96 C 1.1549(4) 0.2712(4) 0.8454(2) 0.0290(15) Uani 1 1 d . . . . .
C97 C 1.1909(4) 0.1846(4) 0.8469(2) 0.0263(14) Uani 1 1 d . . . . .
F11 F 0.8938(2) 0.2031(2) 0.76639(12) 0.0254(7) Uani 1 1 d . . . . .
F12 F 1.0183(2) 0.3604(2) 0.81717(14) 0.0376(9) Uani 1 1 d . . . . .
F13 F 1.2176(2) 0.3529(2) 0.87026(14) 0.0403(9) Uani 1 1 d . . . . .
F14 F 1.2893(2) 0.1789(2) 0.87376(13) 0.0334(8) Uani 1 1 d . . . . .
F15 F 1.1646(2) 0.0198(2) 0.82587(13) 0.0273(8) Uani 1 1 d . . . . .
C98 C 1.0051(4) -0.0767(4) 0.7212(2) 0.0184(12) Uani 1 1 d . . . . .
C99 C 1.0861(4) -0.0585(4) 0.6974(2) 0.0228(13) Uani 1 1 d . . . . .
C100 C 1.1146(4) -0.1230(4) 0.6556(2) 0.0235(13) Uani 1 1 d . . . . .
C101 C 1.0593(4) -0.2097(4) 0.6344(2) 0.0263(14) Uani 1 1 d . . . . .
C102 C 0.9773(4) -0.2329(4) 0.6553(2) 0.0252(14) Uani 1 1 d . . . . .
C103 C 0.9531(4) -0.1672(4) 0.6974(2) 0.0206(13) Uani 1 1 d . . . . .
F16 F 1.1440(2) 0.0274(2) 0.71301(13) 0.0268(8) Uani 1 1 d . . . . .
F17 F 1.1965(2) -0.0998(2) 0.63569(14) 0.0350(9) Uani 1 1 d . . . . .
F18 F 1.0855(3) -0.2736(2) 0.59349(14) 0.0393(9) Uani 1 1 d . . . . .
F19 F 0.9212(2) -0.3189(2) 0.63545(14) 0.0362(9) Uani 1 1 d . . . . .
F20 F 0.8705(2) -0.1953(2) 0.71663(12) 0.0245(7) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
C39 Al1 C1 137.4(2) . . ?
C39 Al1 Fe2 51.68(15) . . ?
C1 Al1 Fe2 149.72(16) . . ?
C39 Al1 Fe1 150.03(17) . . ?
C1 Al1 Fe1 51.00(14) . . ?
Fe2 Al1 Fe1 141.36(7) . . ?
C10 Fe1 C9 40.2(2) . . ?
C10 Fe1 C5 106.1(2) . . ?
C9 Fe1 C5 117.2(2) . . ?
C10 Fe1 C1 125.8(2) . . ?
C9 Fe1 C1 157.0(2) . . ?
C5 Fe1 C1 41.83(18) . . ?
C10 Fe1 C8 67.9(2) . . ?
C9 Fe1 C8 40.5(2) . . ?
C5 Fe1 C8 151.9(2) . . ?
C1 Fe1 C8 162.5(2) . . ?
C10 Fe1 C3 153.0(2) . . ?
C9 Fe1 C3 117.0(2) . . ?
C5 Fe1 C3 68.35(19) . . ?
C1 Fe1 C3 68.76(19) . . ?
C8 Fe1 C3 103.9(2) . . ?
C10 Fe1 C4 118.8(2) . . ?
C9 Fe1 C4 100.8(2) . . ?
C5 Fe1 C4 40.39(18) . . ?
C1 Fe1 C4 68.7(2) . . ?
C8 Fe1 C4 116.6(2) . . ?
C3 Fe1 C4 39.97(18) . . ?
C10 Fe1 C2 165.0(2) . . ?
C9 Fe1 C2 154.8(2) . . ?
C5 Fe1 C2 68.78(19) . . ?
C1 Fe1 C2 41.15(18) . . ?
C8 Fe1 C2 123.4(2) . . ?
C3 Fe1 C2 39.83(18) . . ?
C4 Fe1 C2 67.14(19) . . ?
C10 Fe1 C7 68.1(2) . . ?
C9 Fe1 C7 67.5(2) . . ?
C5 Fe1 C7 165.6(2) . . ?
C1 Fe1 C7 130.1(2) . . ?
C8 Fe1 C7 39.8(2) . . ?
C3 Fe1 C7 123.0(2) . . ?
C4 Fe1 C7 154.0(2) . . ?
C2 Fe1 C7 113.3(2) . . ?
C10 Fe1 C6 40.7(2) . . ?
C9 Fe1 C6 67.8(2) . . ?
C5 Fe1 C6 126.8(2) . . ?
C1 Fe1 C6 114.3(2) . . ?
C8 Fe1 C6 67.6(2) . . ?
C3 Fe1 C6 161.7(2) . . ?
C4 Fe1 C6 158.2(2) . . ?
C2 Fe1 C6 130.4(2) . . ?
C7 Fe1 C6 40.39(19) . . ?
C10 Fe1 Al1 90.83(16) . . ?
C9 Fe1 Al1 130.57(17) . . ?
C5 Fe1 Al1 74.93(14) . . ?
C1 Fe1 Al1 46.42(14) . . ?
C8 Fe1 Al1 130.95(16) . . ?
C3 Fe1 Al1 111.97(14) . . ?
C4 Fe1 Al1 112.44(15) . . ?
C2 Fe1 Al1 74.26(14) . . ?
C7 Fe1 Al1 91.69(16) . . ?
C6 Fe1 Al1 67.95(15) . . ?
C47 Fe2 C48 40.5(2) . . ?
C47 Fe2 C42 99.0(2) . . ?
C48 Fe2 C42 118.0(2) . . ?
C47 Fe2 C46 40.4(2) . . ?
C48 Fe2 C46 67.9(2) . . ?
C42 Fe2 C46 114.9(2) . . ?
C47 Fe2 C41 114.7(2) . . ?
C48 Fe2 C41 151.5(2) . . ?
C42 Fe2 C41 40.02(18) . . ?
C46 Fe2 C41 102.2(2) . . ?
C47 Fe2 C43 117.6(2) . . ?
C48 Fe2 C43 107.4(2) . . ?
C42 Fe2 C43 40.56(18) . . ?
C46 Fe2 C43 151.5(2) . . ?
C41 Fe2 C43 67.91(19) . . ?
C47 Fe2 C45 67.6(2) . . ?
C48 Fe2 C45 67.8(2) . . ?
C42 Fe2 C45 152.8(2) . . ?
C46 Fe2 C45 39.8(2) . . ?
C41 Fe2 C45 122.5(2) . . ?
C43 Fe2 C45 166.6(2) . . ?
C47 Fe2 C39 158.0(2) . . ?
C48 Fe2 C39 127.8(2) . . ?
C42 Fe2 C39 69.2(2) . . ?
C46 Fe2 C39 161.3(2) . . ?
C41 Fe2 C39 68.6(2) . . ?
C43 Fe2 C39 41.67(18) . . ?
C45 Fe2 C39 130.7(2) . . ?
C47 Fe2 C40 152.5(2) . . ?
C48 Fe2 C40 166.9(2) . . ?
C42 Fe2 C40 67.52(19) . . ?
C46 Fe2 C40 121.9(2) . . ?
C41 Fe2 C40 39.86(18) . . ?
C43 Fe2 C40 68.37(19) . . ?
C45 Fe2 C40 113.3(2) . . ?
C39 Fe2 C40 40.97(18) . . ?
C47 Fe2 C44 68.0(2) . . ?
C48 Fe2 C44 40.4(2) . . ?
C42 Fe2 C44 157.4(2) . . ?
C46 Fe2 C44 67.7(2) . . ?
C41 Fe2 C44 161.91(19) . . ?
C43 Fe2 C44 128.0(2) . . ?
C45 Fe2 C44 40.38(19) . . ?
C39 Fe2 C44 116.2(2) . . ?
C40 Fe2 C44 131.9(2) . . ?
C47 Fe2 Al1 132.86(16) . . ?
C48 Fe2 Al1 92.64(16) . . ?
C42 Fe2 Al1 112.25(15) . . ?
C46 Fe2 Al1 132.76(17) . . ?
C41 Fe2 Al1 111.85(15) . . ?
C43 Fe2 Al1 74.21(14) . . ?
C45 Fe2 Al1 93.26(16) . . ?
C39 Fe2 Al1 46.09(15) . . ?
C40 Fe2 Al1 74.34(14) . . ?
C44 Fe2 Al1 70.09(15) . . ?
C2 C1 C5 106.0(4) . . ?
C2 C1 Al1 116.1(3) . . ?
C5 C1 Al1 116.1(3) . . ?
C2 C1 Fe1 69.9(3) . . ?
C5 C1 Fe1 69.0(3) . . ?
Al1 C1 Fe1 82.57(18) . . ?
C3 C2 C1 109.1(4) . . ?
C3 C2 C11 124.0(5) . . ?
C1 C2 C11 126.8(4) . . ?
C3 C2 Fe1 70.1(3) . . ?
C1 C2 Fe1 69.0(3) . . ?
C11 C2 Fe1 125.7(3) . . ?
C2 C3 C4 108.3(5) . . ?
C2 C3 Fe1 70.1(3) . . ?
C4 C3 Fe1 70.0(3) . . ?
C2 C3 H1 125.9 . . ?
C4 C3 H1 125.9 . . ?
Fe1 C3 H1 125.6 . . ?
C3 C4 C5 109.4(4) . . ?
C3 C4 Fe1 70.0(3) . . ?
C5 C4 Fe1 69.3(3) . . ?
C3 C4 H2 125.3 . . ?
C5 C4 H2 125.3 . . ?
Fe1 C4 H2 127.0 . . ?
C4 C5 C1 107.2(4) . . ?
C4 C5 C25 124.0(4) . . ?
C1 C5 C25 128.6(4) . . ?
C4 C5 Fe1 70.3(3) . . ?
C1 C5 Fe1 69.1(3) . . ?
C25 C5 Fe1 122.5(3) . . ?
C7 C6 C10 107.1(5) . . ?
C7 C6 Fe1 69.8(3) . . ?
C10 C6 Fe1 68.6(3) . . ?
C7 C6 H3 126.5 . . ?
C10 C6 H3 126.5 . . ?
Fe1 C6 H3 126.7 . . ?
C8 C7 C6 108.4(5) . . ?
C8 C7 Fe1 69.8(3) . . ?
C6 C7 Fe1 69.8(3) . . ?
C8 C7 H4 125.8 . . ?
C6 C7 H4 125.8 . . ?
Fe1 C7 H4 126.1 . . ?
C7 C8 C9 108.1(5) . . ?
C7 C8 Fe1 70.4(3) . . ?
C9 C8 Fe1 69.2(3) . . ?
C7 C8 H5 126.0 . . ?
C9 C8 H5 126.0 . . ?
Fe1 C8 H5 126.0 . . ?
C10 C9 C8 108.4(5) . . ?
C10 C9 Fe1 69.7(3) . . ?
C8 C9 Fe1 70.3(3) . . ?
C10 C9 H6 125.8 . . ?
C8 C9 H6 125.8 . . ?
Fe1 C9 H6 125.8 . . ?
C9 C10 C6 108.1(5) . . ?
C9 C10 Fe1 70.1(3) . . ?
C6 C10 Fe1 70.7(3) . . ?
C9 C10 H7 125.9 . . ?
C6 C10 H7 125.9 . . ?
Fe1 C10 H7 124.9 . . ?
C16 C11 C12 119.3(5) . . ?
C16 C11 C2 120.5(5) . . ?
C12 C11 C2 120.2(4) . . ?
C13 C12 C11 121.1(5) . . ?
C13 C12 H8 119.5 . . ?
C11 C12 H8 119.5 . . ?
C12 C13 C14 117.1(5) . . ?
C12 C13 C17 122.4(5) . . ?
C14 C13 C17 120.4(5) . . ?
C15 C14 C13 123.3(5) . . ?
C15 C14 H9 118.4 . . ?
C13 C14 H9 118.4 . . ?
C14 C15 C16 117.7(5) . . ?
C14 C15 C21 123.5(5) . . ?
C16 C15 C21 118.8(5) . . ?
C11 C16 C15 121.5(5) . . ?
C11 C16 H10 119.2 . . ?
C15 C16 H10 119.2 . . ?
C19 C17 C13 112.1(4) . . ?
C19 C17 C20 108.3(4) . . ?
C13 C17 C20 107.5(4) . . ?
C19 C17 C18 108.6(5) . . ?
C13 C17 C18 110.5(4) . . ?
C20 C17 C18 109.8(4) . . ?
C17 C18 H11 109.5 . . ?
C17 C18 H12 109.5 . . ?
H11 C18 H12 109.5 . . ?
C17 C18 H13 109.5 . . ?
H11 C18 H13 109.5 . . ?
H12 C18 H13 109.5 . . ?
C17 C19 H14 109.5 . . ?
C17 C19 H15 109.5 . . ?
H14 C19 H15 109.5 . . ?
C17 C19 H16 109.5 . . ?
H14 C19 H16 109.5 . . ?
H15 C19 H16 109.5 . . ?
C17 C20 H17 109.5 . . ?
C17 C20 H18 109.5 . . ?
H17 C20 H18 109.5 . . ?
C17 C20 H19 109.5 . . ?
H17 C20 H19 109.5 . . ?
H18 C20 H19 109.5 . . ?
C24 C21 C23 108.8(5) . . ?
C24 C21 C22 108.3(5) . . ?
C23 C21 C22 109.3(5) . . ?
C24 C21 C15 112.2(5) . . ?
C23 C21 C15 109.0(5) . . ?
C22 C21 C15 109.2(4) . . ?
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 . . ?
C30 C25 C26 117.5(5) . . ?
C30 C25 C5 119.7(5) . . ?
C26 C25 C5 122.8(4) . . ?
C27 C26 C25 122.5(5) . . ?
C27 C26 H29 118.7 . . ?
C25 C26 H29 118.7 . . ?
C26 C27 C28 117.3(5) . . ?
C26 C27 C31 123.5(5) . . ?
C28 C27 C31 119.2(5) . . ?
C29 C28 C27 122.5(5) . . ?
C29 C28 H30 118.7 . . ?
C27 C28 H30 118.7 . . ?
C30 C29 C28 117.2(5) . . ?
C30 C29 C35 119.7(5) . . ?
C28 C29 C35 123.1(5) . . ?
C25 C30 C29 123.0(5) . . ?
C25 C30 H31 118.5 . . ?
C29 C30 H31 118.5 . . ?
C27 C31 C34 112.4(4) . . ?
C27 C31 C32 109.6(4) . . ?
C34 C31 C32 108.6(4) . . ?
C27 C31 C33 111.7(4) . . ?
C34 C31 C33 107.2(4) . . ?
C32 C31 C33 107.1(4) . . ?
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 . . ?
C37 C35 C29 110.4(4) . . ?
C37 C35 C36 108.0(4) . . ?
C29 C35 C36 108.6(4) . . ?
C37 C35 C38 108.7(4) . . ?
C29 C35 C38 112.2(4) . . ?
C36 C35 C38 108.8(4) . . ?
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 105.6(4) . . ?
C40 C39 Al1 116.9(3) . . ?
C43 C39 Al1 115.3(3) . . ?
C40 C39 Fe2 69.7(3) . . ?
C43 C39 Fe2 69.0(3) . . ?
Al1 C39 Fe2 82.23(19) . . ?
C41 C40 C39 109.0(4) . . ?
C41 C40 C49 123.1(4) . . ?
C39 C40 C49 127.8(4) . . ?
C41 C40 Fe2 69.7(3) . . ?
C39 C40 Fe2 69.3(3) . . ?
C49 C40 Fe2 126.5(3) . . ?
C42 C41 C40 108.9(4) . . ?
C42 C41 Fe2 69.5(3) . . ?
C40 C41 Fe2 70.4(3) . . ?
C42 C41 H50 125.6 . . ?
C40 C41 H50 125.6 . . ?
Fe2 C41 H50 126.1 . . ?
C41 C42 C43 108.9(5) . . ?
C41 C42 Fe2 70.5(3) . . ?
C43 C42 Fe2 70.2(3) . . ?
C41 C42 H51 125.6 . . ?
C43 C42 H51 125.6 . . ?
Fe2 C42 H51 125.3 . . ?
C42 C43 C39 107.6(4) . . ?
C42 C43 C63 123.2(4) . . ?
C39 C43 C63 129.1(4) . . ?
C42 C43 Fe2 69.2(3) . . ?
C39 C43 Fe2 69.3(3) . . ?
C63 C43 Fe2 123.9(3) . . ?
C48 C44 C45 107.0(5) . . ?
C48 C44 Fe2 68.9(3) . . ?
C45 C44 Fe2 69.5(3) . . ?
C48 C44 H52 126.5 . . ?
C45 C44 H52 126.5 . . ?
Fe2 C44 H52 126.7 . . ?
C46 C45 C44 108.6(5) . . ?
C46 C45 Fe2 69.7(3) . . ?
C44 C45 Fe2 70.1(3) . . ?
C46 C45 H53 125.7 . . ?
C44 C45 H53 125.7 . . ?
Fe2 C45 H53 126.1 . . ?
C45 C46 C47 108.4(5) . . ?
C45 C46 Fe2 70.5(3) . . ?
C47 C46 Fe2 69.6(3) . . ?
C45 C46 H54 125.8 . . ?
C47 C46 H54 125.8 . . ?
Fe2 C46 H54 125.7 . . ?
C46 C47 C48 107.8(5) . . ?
C46 C47 Fe2 70.0(3) . . ?
C48 C47 Fe2 69.8(3) . . ?
C46 C47 H55 126.1 . . ?
C48 C47 H55 126.1 . . ?
Fe2 C47 H55 125.7 . . ?
C47 C48 C44 108.2(5) . . ?
C47 C48 Fe2 69.7(3) . . ?
C44 C48 Fe2 70.7(3) . . ?
C47 C48 H56 125.9 . . ?
C44 C48 H56 125.9 . . ?
Fe2 C48 H56 125.3 . . ?
C50 C49 C54 119.2(4) . . ?
C50 C49 C40 122.2(4) . . ?
C54 C49 C40 118.5(4) . . ?
C51 C50 C49 120.8(4) . . ?
C51 C50 H57 119.6 . . ?
C49 C50 H57 119.6 . . ?
C52 C51 C50 118.6(4) . . ?
C52 C51 C55 120.8(4) . . ?
C50 C51 C55 120.5(4) . . ?
C51 C52 C53 121.9(5) . . ?
C51 C52 H58 119.0 . . ?
C53 C52 H58 119.0 . . ?
C54 C53 C52 118.3(5) . . ?
C54 C53 C59 119.8(4) . . ?
C52 C53 C59 121.8(4) . . ?
C53 C54 C49 121.0(5) . . ?
C53 C54 H59 119.5 . . ?
C49 C54 H59 119.5 . . ?
C58 C55 C56 108.5(4) . . ?
C58 C55 C57 107.4(4) . . ?
C56 C55 C57 109.1(4) . . ?
C58 C55 C51 112.6(4) . . ?
C56 C55 C51 110.3(4) . . ?
C57 C55 C51 108.8(4) . . ?
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 109.2(4) . . ?
C62 C59 C60 108.3(4) . . ?
C61 C59 C60 108.2(4) . . ?
C62 C59 C53 108.2(4) . . ?
C61 C59 C53 111.9(4) . . ?
C60 C59 C53 111.1(4) . . ?
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 117.8(4) . . ?
C68 C63 C43 120.2(4) . . ?
C64 C63 C43 121.9(4) . . ?
C65 C64 C63 121.8(5) . . ?
C65 C64 H78 119.1 . . ?
C63 C64 H78 119.1 . . ?
C66 C65 C64 117.7(5) . . ?
C66 C65 C69 119.8(4) . . ?
C64 C65 C69 122.3(5) . . ?
C65 C66 C67 123.1(5) . . ?
C65 C66 H79 118.4 . . ?
C67 C66 H79 118.4 . . ?
C66 C67 C68 117.3(5) . . ?
C66 C67 C73 122.7(5) . . ?
C68 C67 C73 120.0(5) . . ?
C63 C68 C67 122.1(5) . . ?
C63 C68 H80 118.9 . . ?
C67 C68 H80 118.9 . . ?
C71 C69 C72 109.3(4) . . ?
C71 C69 C70 106.9(4) . . ?
C72 C69 C70 109.5(4) . . ?
C71 C69 C65 111.3(4) . . ?
C72 C69 C65 107.3(4) . . ?
C70 C69 C65 112.5(4) . . ?
C69 C70 H81 109.5 . . ?
C69 C70 H82 109.5 . . ?
H81 C70 H82 109.5 . . ?
C69 C70 H83 109.5 . . ?
H81 C70 H83 109.5 . . ?
H82 C70 H83 109.5 . . ?
C69 C71 H84 109.5 . . ?
C69 C71 H85 109.5 . . ?
H84 C71 H85 109.5 . . ?
C69 C71 H86 109.5 . . ?
H84 C71 H86 109.5 . . ?
H85 C71 H86 109.5 . . ?
C69 C72 H87 109.5 . . ?
C69 C72 H88 109.5 . . ?
H87 C72 H88 109.5 . . ?
C69 C72 H89 109.5 . . ?
H87 C72 H89 109.5 . . ?
H88 C72 H89 109.5 . . ?
C75 C73 C74 114.3(17) . . ?
C79 C73 C67 117.4(11) . . ?
C75 C73 C67 111.6(8) . . ?
C74 C73 C67 110.3(15) . . ?
C79 C73 C77 113(3) . . ?
C67 C73 C77 115(2) . . ?
C75 C73 C76 109.7(8) . . ?
C74 C73 C76 102.6(19) . . ?
C67 C73 C76 107.9(7) . . ?
C79 C73 C78 107.2(12) . . ?
C67 C73 C78 102.1(11) . . ?
C77 C73 C78 99(2) . . ?
C73 C74 H90 109.5 . . ?
C73 C74 H91 109.5 . . ?
H90 C74 H91 109.5 . . ?
C73 C74 H92 109.5 . . ?
H90 C74 H92 109.5 . . ?
H91 C74 H92 109.5 . . ?
C73 C75 H93 109.5 . . ?
C73 C75 H94 109.5 . . ?
H93 C75 H94 109.5 . . ?
C73 C75 H95 109.5 . . ?
H93 C75 H95 109.5 . . ?
H94 C75 H95 109.5 . . ?
C73 C76 H96 109.5 . . ?
C73 C76 H97 109.5 . . ?
H96 C76 H97 109.5 . . ?
C73 C76 H98 109.5 . . ?
H96 C76 H98 109.5 . . ?
H97 C76 H98 109.5 . . ?
C73 C77 H99 109.4 . . ?
C73 C77 H100 109.5 . . ?
H99 C77 H100 109.5 . . ?
C73 C77 H101 109.5 . . ?
H99 C77 H101 109.5 . . ?
H100 C77 H101 109.5 . . ?
C73 C78 H102 109.5 . . ?
C73 C78 H103 109.5 . . ?
H102 C78 H103 109.5 . . ?
C73 C78 H104 109.5 . . ?
H102 C78 H104 109.5 . . ?
H103 C78 H104 109.5 . . ?
C73 C79 H105 109.5 . . ?
C73 C79 H106 109.5 . . ?
H105 C79 H106 109.5 . . ?
C73 C79 H107 109.5 . . ?
H105 C79 H107 109.5 . . ?
H106 C79 H107 109.5 . . ?
C80 B1 C93 102.4(4) . . ?
C80 B1 C98 114.8(5) . . ?
C93 B1 C98 113.8(4) . . ?
C80 B1 C86 114.3(4) . . ?
C93 B1 C86 111.8(4) . . ?
C98 B1 C86 100.2(4) . . ?
C81 C80 C85 112.3(5) . . ?
C81 C80 B1 127.3(5) . . ?
C85 C80 B1 120.0(5) . . ?
F1 C81 C82 114.6(5) . . ?
F1 C81 C80 120.3(5) . . ?
C82 C81 C80 125.1(5) . . ?
F2 C82 C83 120.3(5) . . ?
F2 C82 C81 120.9(5) . . ?
C83 C82 C81 118.8(5) . . ?
F3 C83 C82 119.8(5) . . ?
F3 C83 C84 120.7(5) . . ?
C82 C83 C84 119.5(5) . . ?
F4 C84 C85 121.4(5) . . ?
F4 C84 C83 119.5(5) . . ?
C85 C84 C83 119.2(5) . . ?
C84 C85 F5 116.4(5) . . ?
C84 C85 C80 125.2(5) . . ?
F5 C85 C80 118.4(5) . . ?
C87 C86 C91 112.8(5) . . ?
C87 C86 B1 127.3(5) . . ?
C91 C86 B1 119.3(5) . . ?
F6 C87 C88 115.5(5) . . ?
F6 C87 C86 120.8(5) . . ?
C88 C87 C86 123.7(5) . . ?
F7 C88 C89 120.3(5) . . ?
F7 C88 C87 119.4(5) . . ?
C89 C88 C87 120.3(5) . . ?
F8 C89 C88 120.8(5) . . ?
F8 C89 C90 120.0(5) . . ?
C88 C89 C90 119.2(5) . . ?
F9 C90 C91 121.3(5) . . ?
F9 C90 C89 119.9(5) . . ?
C91 C90 C89 118.7(5) . . ?
F10 C91 C90 116.0(5) . . ?
F10 C91 C86 118.9(5) . . ?
C90 C91 C86 125.1(5) . . ?
F15 C92 C97 115.9(5) . . ?
F15 C92 C93 119.6(5) . . ?
C97 C92 C93 124.5(5) . . ?
C94 C93 C92 113.4(5) . . ?
C94 C93 B1 127.8(5) . . ?
C92 C93 B1 118.5(5) . . ?
F11 C94 C95 115.5(5) . . ?
F11 C94 C93 120.9(5) . . ?
C95 C94 C93 123.6(5) . . ?
F12 C95 C96 119.8(5) . . ?
F12 C95 C94 120.2(5) . . ?
C96 C95 C94 119.9(5) . . ?
F13 C96 C95 120.0(5) . . ?
F13 C96 C97 120.6(5) . . ?
C95 C96 C97 119.4(5) . . ?
F14 C97 C96 120.5(5) . . ?
F14 C97 C92 120.5(5) . . ?
C96 C97 C92 119.1(5) . . ?
C99 C98 C103 112.0(5) . . ?
C99 C98 B1 128.8(5) . . ?
C103 C98 B1 118.3(4) . . ?
F16 C99 C98 121.2(5) . . ?
F16 C99 C100 114.3(5) . . ?
C98 C99 C100 124.4(5) . . ?
F17 C100 C101 119.7(5) . . ?
F17 C100 C99 120.4(5) . . ?
C101 C100 C99 119.9(5) . . ?
F18 C101 C100 120.9(5) . . ?
F18 C101 C102 119.8(5) . . ?
C100 C101 C102 119.3(5) . . ?
F19 C102 C101 120.8(5) . . ?
F19 C102 C103 120.5(5) . . ?
C101 C102 C103 118.7(5) . . ?
F20 C103 C102 115.7(5) . . ?
F20 C103 C98 118.6(4) . . ?
C102 C103 C98 125.7(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 C39 1.905(5) . ?
Al1 C1 1.920(5) . ?
Al1 Fe2 2.6196(17) . ?
Al1 Fe1 2.6283(18) . ?
Fe1 C10 2.047(5) . ?
Fe1 C9 2.052(5) . ?
Fe1 C5 2.058(5) . ?
Fe1 C1 2.060(5) . ?
Fe1 C8 2.066(5) . ?
Fe1 C3 2.072(5) . ?
Fe1 C4 2.072(5) . ?
Fe1 C2 2.072(5) . ?
Fe1 C7 2.074(5) . ?
Fe1 C6 2.075(5) . ?
Fe2 C47 2.056(5) . ?
Fe2 C48 2.057(5) . ?
Fe2 C42 2.058(5) . ?
Fe2 C46 2.062(5) . ?
Fe2 C41 2.070(5) . ?
Fe2 C43 2.071(5) . ?
Fe2 C45 2.072(5) . ?
Fe2 C39 2.074(5) . ?
Fe2 C40 2.080(5) . ?
Fe2 C44 2.081(5) . ?
C1 C2 1.452(7) . ?
C1 C5 1.470(7) . ?
C2 C3 1.412(7) . ?
C2 C11 1.488(7) . ?
C3 C4 1.416(6) . ?
C3 H1 0.9500 . ?
C4 C5 1.426(7) . ?
C4 H2 0.9500 . ?
C5 C25 1.486(7) . ?
C6 C7 1.432(7) . ?
C6 C10 1.435(7) . ?
C6 H3 0.9500 . ?
C7 C8 1.409(7) . ?
C7 H4 0.9500 . ?
C8 C9 1.425(7) . ?
C8 H5 0.9500 . ?
C9 C10 1.408(7) . ?
C9 H6 0.9500 . ?
C10 H7 0.9500 . ?
C11 C16 1.388(7) . ?
C11 C12 1.402(7) . ?
C12 C13 1.397(7) . ?
C12 H8 0.9500 . ?
C13 C14 1.406(7) . ?
C13 C17 1.531(7) . ?
C14 C15 1.382(7) . ?
C14 H9 0.9500 . ?
C15 C16 1.393(7) . ?
C15 C21 1.549(7) . ?
C16 H10 0.9500 . ?
C17 C19 1.528(7) . ?
C17 C20 1.543(7) . ?
C17 C18 1.546(7) . ?
C18 H11 0.9800 . ?
C18 H12 0.9800 . ?
C18 H13 0.9800 . ?
C19 H14 0.9800 . ?
C19 H15 0.9800 . ?
C19 H16 0.9800 . ?
C20 H17 0.9800 . ?
C20 H18 0.9800 . ?
C20 H19 0.9800 . ?
C21 C24 1.523(7) . ?
C21 C23 1.539(8) . ?
C21 C22 1.548(7) . ?
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 C30 1.390(6) . ?
C25 C26 1.399(7) . ?
C26 C27 1.390(7) . ?
C26 H29 0.9500 . ?
C27 C28 1.406(7) . ?
C27 C31 1.527(7) . ?
C28 C29 1.394(7) . ?
C28 H30 0.9500 . ?
C29 C30 1.392(7) . ?
C29 C35 1.536(7) . ?
C30 H31 0.9500 . ?
C31 C34 1.537(7) . ?
C31 C32 1.539(7) . ?
C31 C33 1.547(6) . ?
C32 H32 0.9800 . ?
C32 H33 0.9800 . ?
C32 H34 0.9800 . ?
C33 H35 0.9800 . ?
C33 H36 0.9800 . ?
C33 H37 0.9800 . ?
C34 H38 0.9800 . ?
C34 H39 0.9800 . ?
C34 H40 0.9800 . ?
C35 C37 1.536(7) . ?
C35 C36 1.538(7) . ?
C35 C38 1.543(7) . ?
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 1.454(6) . ?
C39 C43 1.474(7) . ?
C40 C41 1.415(7) . ?
C40 C49 1.485(6) . ?
C41 C42 1.413(6) . ?
C41 H50 0.9500 . ?
C42 C43 1.431(7) . ?
C42 H51 0.9500 . ?
C43 C63 1.491(6) . ?
C44 C48 1.430(7) . ?
C44 C45 1.434(7) . ?
C44 H52 0.9500 . ?
C45 C46 1.409(7) . ?
C45 H53 0.9500 . ?
C46 C47 1.422(7) . ?
C46 H54 0.9500 . ?
C47 C48 1.425(7) . ?
C47 H55 0.9500 . ?
C48 H56 0.9500 . ?
C49 C50 1.393(6) . ?
C49 C54 1.405(6) . ?
C50 C51 1.390(6) . ?
C50 H57 0.9500 . ?
C51 C52 1.389(6) . ?
C51 C55 1.549(6) . ?
C52 C53 1.402(6) . ?
C52 H58 0.9500 . ?
C53 C54 1.380(6) . ?
C53 C59 1.546(7) . ?
C54 H59 0.9500 . ?
C55 C58 1.535(7) . ?
C55 C56 1.536(7) . ?
C55 C57 1.537(7) . ?
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 1.528(7) . ?
C59 C61 1.533(7) . ?
C59 C60 1.543(7) . ?
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 1.394(7) . ?
C63 C64 1.406(7) . ?
C64 C65 1.391(6) . ?
C64 H78 0.9500 . ?
C65 C66 1.385(7) . ?
C65 C69 1.542(7) . ?
C66 C67 1.393(7) . ?
C66 H79 0.9500 . ?
C67 C68 1.398(7) . ?
C67 C73 1.533(7) . ?
C68 H80 0.9500 . ?
C69 C71 1.532(7) . ?
C69 C72 1.533(7) . ?
C69 C70 1.537(7) . ?
C70 H81 0.9800 . ?
C70 H82 0.9800 . ?
C70 H83 0.9800 . ?
C71 H84 0.9800 . ?
C71 H85 0.9800 . ?
C71 H86 0.9800 . ?
C72 H87 0.9800 . ?
C72 H88 0.9800 . ?
C72 H89 0.9800 . ?
C73 C79 1.45(3) . ?
C73 C75 1.47(2) . ?
C73 C74 1.54(5) . ?
C73 C77 1.56(7) . ?
C73 C76 1.60(2) . ?
C73 C78 1.66(3) . ?
C74 H90 0.9800 . ?
C74 H91 0.9800 . ?
C74 H92 0.9800 . ?
C75 H93 0.9800 . ?
C75 H94 0.9800 . ?
C75 H95 0.9800 . ?
C76 H96 0.9800 . ?
C76 H97 0.9800 . ?
C76 H98 0.9800 . ?
C77 H99 0.9800 . ?
C77 H100 0.9800 . ?
C77 H101 0.9800 . ?
C78 H102 0.9800 . ?
C78 H103 0.9800 . ?
C78 H104 0.9800 . ?
C79 H105 0.9800 . ?
C79 H106 0.9800 . ?
C79 H107 0.9800 . ?
B1 C80 1.643(8) . ?
B1 C93 1.655(8) . ?
B1 C98 1.657(7) . ?
B1 C86 1.658(7) . ?
C80 C81 1.383(7) . ?
C80 C85 1.405(7) . ?
C81 F1 1.367(6) . ?
C81 C82 1.380(7) . ?
C82 F2 1.347(6) . ?
C82 C83 1.374(8) . ?
C83 F3 1.358(6) . ?
C83 C84 1.374(8) . ?
C84 F4 1.354(6) . ?
C84 C85 1.358(7) . ?
C85 F5 1.365(6) . ?
C86 C87 1.389(7) . ?
C86 C91 1.399(7) . ?
C87 F6 1.362(6) . ?
C87 C88 1.387(7) . ?
C88 F7 1.361(6) . ?
C88 C89 1.362(7) . ?
C89 F8 1.355(5) . ?
C89 C90 1.381(7) . ?
C90 F9 1.343(6) . ?
C90 C91 1.376(7) . ?
C91 F10 1.360(5) . ?
C92 F15 1.354(6) . ?
C92 C97 1.382(7) . ?
C92 C93 1.393(7) . ?
C93 C94 1.388(7) . ?
C94 F11 1.356(6) . ?
C94 C95 1.385(7) . ?
C95 F12 1.354(6) . ?
C95 C96 1.368(7) . ?
C96 F13 1.359(6) . ?
C96 C97 1.369(8) . ?
C97 F14 1.353(6) . ?
C98 C99 1.383(7) . ?
C98 C103 1.397(7) . ?
C99 F16 1.362(6) . ?
C99 C100 1.392(7) . ?
C100 F17 1.353(6) . ?
C100 C101 1.361(7) . ?
C101 F18 1.357(6) . ?
C101 C102 1.368(7) . ?
C102 F19 1.355(6) . ?
C102 C103 1.379(7) . ?
C103 F20 1.371(6) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 1.3(5) . . . . ?
Al1 C1 C2 C3 -129.2(4) . . . . ?
Fe1 C1 C2 C3 -58.7(3) . . . . ?
C5 C1 C2 C11 179.5(4) . . . . ?
Al1 C1 C2 C11 49.0(6) . . . . ?
Fe1 C1 C2 C11 119.6(5) . . . . ?
C5 C1 C2 Fe1 59.9(3) . . . . ?
Al1 C1 C2 Fe1 -70.6(3) . . . . ?
C1 C2 C3 C4 -1.9(5) . . . . ?
C11 C2 C3 C4 179.8(4) . . . . ?
Fe1 C2 C3 C4 -59.9(3) . . . . ?
C1 C2 C3 Fe1 58.0(3) . . . . ?
C11 C2 C3 Fe1 -120.3(5) . . . . ?
C2 C3 C4 C5 1.8(5) . . . . ?
Fe1 C3 C4 C5 -58.2(3) . . . . ?
C2 C3 C4 Fe1 59.9(3) . . . . ?
C3 C4 C5 C1 -1.0(5) . . . . ?
Fe1 C4 C5 C1 -59.6(3) . . . . ?
C3 C4 C5 C25 175.1(4) . . . . ?
Fe1 C4 C5 C25 116.5(5) . . . . ?
C3 C4 C5 Fe1 58.6(3) . . . . ?
C2 C1 C5 C4 -0.2(5) . . . . ?
Al1 C1 C5 C4 130.3(4) . . . . ?
Fe1 C1 C5 C4 60.3(3) . . . . ?
C2 C1 C5 C25 -176.0(5) . . . . ?
Al1 C1 C5 C25 -45.5(6) . . . . ?
Fe1 C1 C5 C25 -115.5(5) . . . . ?
C2 C1 C5 Fe1 -60.5(3) . . . . ?
Al1 C1 C5 Fe1 70.0(3) . . . . ?
C10 C6 C7 C8 0.8(6) . . . . ?
Fe1 C6 C7 C8 59.4(3) . . . . ?
C10 C6 C7 Fe1 -58.6(3) . . . . ?
C6 C7 C8 C9 -0.2(6) . . . . ?
Fe1 C7 C8 C9 59.2(3) . . . . ?
C6 C7 C8 Fe1 -59.4(3) . . . . ?
C7 C8 C9 C10 -0.4(6) . . . . ?
Fe1 C8 C9 C10 59.5(4) . . . . ?
C7 C8 C9 Fe1 -59.9(3) . . . . ?
C8 C9 C10 C6 0.9(6) . . . . ?
Fe1 C9 C10 C6 60.8(3) . . . . ?
C8 C9 C10 Fe1 -59.9(3) . . . . ?
C7 C6 C10 C9 -1.0(6) . . . . ?
Fe1 C6 C10 C9 -60.4(4) . . . . ?
C7 C6 C10 Fe1 59.4(3) . . . . ?
C3 C2 C11 C16 43.3(7) . . . . ?
C1 C2 C11 C16 -134.8(5) . . . . ?
Fe1 C2 C11 C16 -45.5(6) . . . . ?
C3 C2 C11 C12 -136.0(5) . . . . ?
C1 C2 C11 C12 46.0(7) . . . . ?
Fe1 C2 C11 C12 135.2(4) . . . . ?
C16 C11 C12 C13 -1.2(7) . . . . ?
C2 C11 C12 C13 178.0(5) . . . . ?
C11 C12 C13 C14 1.8(7) . . . . ?
C11 C12 C13 C17 -175.4(5) . . . . ?
C12 C13 C14 C15 -0.7(8) . . . . ?
C17 C13 C14 C15 176.5(5) . . . . ?
C13 C14 C15 C16 -0.8(8) . . . . ?
C13 C14 C15 C21 178.2(5) . . . . ?
C12 C11 C16 C15 -0.4(7) . . . . ?
C2 C11 C16 C15 -179.7(5) . . . . ?
C14 C15 C16 C11 1.4(7) . . . . ?
C21 C15 C16 C11 -177.7(5) . . . . ?
C12 C13 C17 C19 -12.9(7) . . . . ?
C14 C13 C17 C19 170.0(5) . . . . ?
C12 C13 C17 C20 106.0(5) . . . . ?
C14 C13 C17 C20 -71.1(6) . . . . ?
C12 C13 C17 C18 -134.2(5) . . . . ?
C14 C13 C17 C18 48.7(7) . . . . ?
C14 C15 C21 C24 0.8(8) . . . . ?
C16 C15 C21 C24 179.8(5) . . . . ?
C14 C15 C21 C23 121.3(6) . . . . ?
C16 C15 C21 C23 -59.6(6) . . . . ?
C14 C15 C21 C22 -119.3(6) . . . . ?
C16 C15 C21 C22 59.7(7) . . . . ?
C4 C5 C25 C30 -10.9(7) . . . . ?
C1 C5 C25 C30 164.3(5) . . . . ?
Fe1 C5 C25 C30 76.1(5) . . . . ?
C4 C5 C25 C26 169.7(5) . . . . ?
C1 C5 C25 C26 -15.1(8) . . . . ?
Fe1 C5 C25 C26 -103.3(5) . . . . ?
C30 C25 C26 C27 -1.2(7) . . . . ?
C5 C25 C26 C27 178.2(4) . . . . ?
C25 C26 C27 C28 -0.2(7) . . . . ?
C25 C26 C27 C31 -178.6(4) . . . . ?
C26 C27 C28 C29 1.5(7) . . . . ?
C31 C27 C28 C29 -180.0(4) . . . . ?
C27 C28 C29 C30 -1.3(7) . . . . ?
C27 C28 C29 C35 177.9(4) . . . . ?
C26 C25 C30 C29 1.4(7) . . . . ?
C5 C25 C30 C29 -178.0(4) . . . . ?
C28 C29 C30 C25 -0.2(7) . . . . ?
C35 C29 C30 C25 -179.4(4) . . . . ?
C26 C27 C31 C34 -12.6(6) . . . . ?
C28 C27 C31 C34 168.9(4) . . . . ?
C26 C27 C31 C32 108.2(5) . . . . ?
C28 C27 C31 C32 -70.2(5) . . . . ?
C26 C27 C31 C33 -133.3(5) . . . . ?
C28 C27 C31 C33 48.3(6) . . . . ?
C30 C29 C35 C37 -53.3(6) . . . . ?
C28 C29 C35 C37 127.5(5) . . . . ?
C30 C29 C35 C36 64.9(6) . . . . ?
C28 C29 C35 C36 -114.2(5) . . . . ?
C30 C29 C35 C38 -174.7(4) . . . . ?
C28 C29 C35 C38 6.1(6) . . . . ?
C43 C39 C40 C41 1.6(5) . . . . ?
Al1 C39 C40 C41 -128.1(4) . . . . ?
Fe2 C39 C40 C41 -58.5(3) . . . . ?
C43 C39 C40 C49 -179.2(5) . . . . ?
Al1 C39 C40 C49 51.2(6) . . . . ?
Fe2 C39 C40 C49 120.7(5) . . . . ?
C43 C39 C40 Fe2 60.1(3) . . . . ?
Al1 C39 C40 Fe2 -69.6(3) . . . . ?
C39 C40 C41 C42 -0.8(6) . . . . ?
C49 C40 C41 C42 179.9(4) . . . . ?
Fe2 C40 C41 C42 -59.1(3) . . . . ?
C39 C40 C41 Fe2 58.2(3) . . . . ?
C49 C40 C41 Fe2 -121.0(5) . . . . ?
C40 C41 C42 C43 -0.3(6) . . . . ?
Fe2 C41 C42 C43 -60.0(3) . . . . ?
C40 C41 C42 Fe2 59.7(4) . . . . ?
C41 C42 C43 C39 1.3(6) . . . . ?
Fe2 C42 C43 C39 -58.8(3) . . . . ?
C41 C42 C43 C63 177.8(4) . . . . ?
Fe2 C42 C43 C63 117.7(5) . . . . ?
C41 C42 C43 Fe2 60.1(3) . . . . ?
C40 C39 C43 C42 -1.8(5) . . . . ?
Al1 C39 C43 C42 128.8(4) . . . . ?
Fe2 C39 C43 C42 58.8(3) . . . . ?
C40 C39 C43 C63 -178.0(5) . . . . ?
Al1 C39 C43 C63 -47.4(6) . . . . ?
Fe2 C39 C43 C63 -117.5(5) . . . . ?
C40 C39 C43 Fe2 -60.5(3) . . . . ?
Al1 C39 C43 Fe2 70.1(3) . . . . ?
C48 C44 C45 C46 0.4(6) . . . . ?
Fe2 C44 C45 C46 59.3(4) . . . . ?
C48 C44 C45 Fe2 -58.9(4) . . . . ?
C44 C45 C46 C47 -0.1(6) . . . . ?
Fe2 C45 C46 C47 59.5(4) . . . . ?
C44 C45 C46 Fe2 -59.6(4) . . . . ?
C45 C46 C47 C48 -0.3(6) . . . . ?
Fe2 C46 C47 C48 59.8(4) . . . . ?
C45 C46 C47 Fe2 -60.1(4) . . . . ?
C46 C47 C48 C44 0.5(6) . . . . ?
Fe2 C47 C48 C44 60.4(4) . . . . ?
C46 C47 C48 Fe2 -59.9(4) . . . . ?
C45 C44 C48 C47 -0.6(6) . . . . ?
Fe2 C44 C48 C47 -59.8(4) . . . . ?
C45 C44 C48 Fe2 59.2(4) . . . . ?
C41 C40 C49 C50 -132.8(5) . . . . ?
C39 C40 C49 C50 48.1(8) . . . . ?
Fe2 C40 C49 C50 139.1(4) . . . . ?
C41 C40 C49 C54 43.9(7) . . . . ?
C39 C40 C49 C54 -135.2(5) . . . . ?
Fe2 C40 C49 C54 -44.2(6) . . . . ?
C54 C49 C50 C51 -1.6(7) . . . . ?
C40 C49 C50 C51 175.1(5) . . . . ?
C49 C50 C51 C52 3.3(7) . . . . ?
C49 C50 C51 C55 -173.4(5) . . . . ?
C50 C51 C52 C53 -1.9(8) . . . . ?
C55 C51 C52 C53 174.9(5) . . . . ?
C51 C52 C53 C54 -1.3(7) . . . . ?
C51 C52 C53 C59 174.8(5) . . . . ?
C52 C53 C54 C49 3.2(7) . . . . ?
C59 C53 C54 C49 -173.0(4) . . . . ?
C50 C49 C54 C53 -1.8(7) . . . . ?
C40 C49 C54 C53 -178.6(5) . . . . ?
C52 C51 C55 C58 6.2(7) . . . . ?
C50 C51 C55 C58 -177.0(5) . . . . ?
C52 C51 C55 C56 127.6(5) . . . . ?
C50 C51 C55 C56 -55.7(6) . . . . ?
C52 C51 C55 C57 -112.7(5) . . . . ?
C50 C51 C55 C57 64.0(6) . . . . ?
C54 C53 C59 C62 79.5(6) . . . . ?
C52 C53 C59 C62 -96.6(6) . . . . ?
C54 C53 C59 C61 -160.2(5) . . . . ?
C52 C53 C59 C61 23.7(7) . . . . ?
C54 C53 C59 C60 -39.3(6) . . . . ?
C52 C53 C59 C60 144.7(5) . . . . ?
C42 C43 C63 C68 -5.9(7) . . . . ?
C39 C43 C63 C68 169.9(5) . . . . ?
Fe2 C43 C63 C68 80.0(6) . . . . ?
C42 C43 C63 C64 171.6(5) . . . . ?
C39 C43 C63 C64 -12.7(8) . . . . ?
Fe2 C43 C63 C64 -102.5(5) . . . . ?
C68 C63 C64 C65 0.6(7) . . . . ?
C43 C63 C64 C65 -176.9(5) . . . . ?
C63 C64 C65 C66 -0.3(8) . . . . ?
C63 C64 C65 C69 175.4(5) . . . . ?
C64 C65 C66 C67 -0.9(8) . . . . ?
C69 C65 C66 C67 -176.7(5) . . . . ?
C65 C66 C67 C68 1.7(8) . . . . ?
C65 C66 C67 C73 178.6(5) . . . . ?
C64 C63 C68 C67 0.4(8) . . . . ?
C43 C63 C68 C67 177.9(5) . . . . ?
C66 C67 C68 C63 -1.5(8) . . . . ?
C73 C67 C68 C63 -178.4(5) . . . . ?
C66 C65 C69 C71 -45.5(7) . . . . ?
C64 C65 C69 C71 138.9(5) . . . . ?
C66 C65 C69 C72 74.0(6) . . . . ?
C64 C65 C69 C72 -101.5(6) . . . . ?
C66 C65 C69 C70 -165.4(5) . . . . ?
C64 C65 C69 C70 19.0(7) . . . . ?
C66 C67 C73 C79 154.8(15) . . . . ?
C68 C67 C73 C79 -28.4(16) . . . . ?
C66 C67 C73 C75 -104.7(11) . . . . ?
C68 C67 C73 C75 72.1(11) . . . . ?
C66 C67 C73 C74 23.5(19) . . . . ?
C68 C67 C73 C74 -159.8(18) . . . . ?
C66 C67 C73 C77 18(3) . . . . ?
C68 C67 C73 C77 -165(3) . . . . ?
C66 C67 C73 C76 134.8(10) . . . . ?
C68 C67 C73 C76 -48.4(10) . . . . ?
C66 C67 C73 C78 -88.3(12) . . . . ?
C68 C67 C73 C78 88.4(12) . . . . ?
C93 B1 C80 C81 -107.9(6) . . . . ?
C98 B1 C80 C81 16.0(7) . . . . ?
C86 B1 C80 C81 131.0(5) . . . . ?
C93 B1 C80 C85 63.9(6) . . . . ?
C98 B1 C80 C85 -172.2(5) . . . . ?
C86 B1 C80 C85 -57.2(6) . . . . ?
C85 C80 C81 F1 -178.8(4) . . . . ?
B1 C80 C81 F1 -6.5(8) . . . . ?
C85 C80 C81 C82 0.9(8) . . . . ?
B1 C80 C81 C82 173.2(5) . . . . ?
F1 C81 C82 F2 -0.9(8) . . . . ?
C80 C81 C82 F2 179.4(5) . . . . ?
F1 C81 C82 C83 179.1(5) . . . . ?
C80 C81 C82 C83 -0.6(9) . . . . ?
F2 C82 C83 F3 0.5(8) . . . . ?
C81 C82 C83 F3 -179.5(5) . . . . ?
F2 C82 C83 C84 -179.9(5) . . . . ?
C81 C82 C83 C84 0.1(8) . . . . ?
F3 C83 C84 F4 0.3(8) . . . . ?
C82 C83 C84 F4 -179.4(5) . . . . ?
F3 C83 C84 C85 179.6(5) . . . . ?
C82 C83 C84 C85 0.0(8) . . . . ?
F4 C84 C85 F5 -0.4(8) . . . . ?
C83 C84 C85 F5 -179.8(5) . . . . ?
F4 C84 C85 C80 179.7(5) . . . . ?
C83 C84 C85 C80 0.3(9) . . . . ?
C81 C80 C85 C84 -0.7(8) . . . . ?
B1 C80 C85 C84 -173.7(5) . . . . ?
C81 C80 C85 F5 179.4(4) . . . . ?
B1 C80 C85 F5 6.4(7) . . . . ?
C80 B1 C86 C87 -17.0(7) . . . . ?
C93 B1 C86 C87 -132.7(5) . . . . ?
C98 B1 C86 C87 106.3(6) . . . . ?
C80 B1 C86 C91 172.8(4) . . . . ?
C93 B1 C86 C91 57.1(6) . . . . ?
C98 B1 C86 C91 -63.9(6) . . . . ?
C91 C86 C87 F6 178.3(4) . . . . ?
B1 C86 C87 F6 7.6(7) . . . . ?
C91 C86 C87 C88 -1.0(7) . . . . ?
B1 C86 C87 C88 -171.8(5) . . . . ?
F6 C87 C88 F7 1.1(7) . . . . ?
C86 C87 C88 F7 -179.5(4) . . . . ?
F6 C87 C88 C89 179.2(4) . . . . ?
C86 C87 C88 C89 -1.4(8) . . . . ?
F7 C88 C89 F8 0.7(7) . . . . ?
C87 C88 C89 F8 -177.3(4) . . . . ?
F7 C88 C89 C90 179.6(4) . . . . ?
C87 C88 C89 C90 1.6(8) . . . . ?
F8 C89 C90 F9 -1.5(7) . . . . ?
C88 C89 C90 F9 179.6(5) . . . . ?
F8 C89 C90 C91 179.7(4) . . . . ?
C88 C89 C90 C91 0.8(8) . . . . ?
F9 C90 C91 F10 -1.8(7) . . . . ?
C89 C90 C91 F10 177.0(4) . . . . ?
F9 C90 C91 C86 177.7(5) . . . . ?
C89 C90 C91 C86 -3.6(8) . . . . ?
C87 C86 C91 F10 -177.0(4) . . . . ?
B1 C86 C91 F10 -5.4(7) . . . . ?
C87 C86 C91 C90 3.6(7) . . . . ?
B1 C86 C91 C90 175.1(5) . . . . ?
F15 C92 C93 C94 176.7(4) . . . . ?
C97 C92 C93 C94 -3.1(8) . . . . ?
F15 C92 C93 B1 2.0(7) . . . . ?
C97 C92 C93 B1 -177.8(5) . . . . ?
C80 B1 C93 C94 -104.6(6) . . . . ?
C98 B1 C93 C94 130.9(5) . . . . ?
C86 B1 C93 C94 18.2(7) . . . . ?
C80 B1 C93 C92 69.2(6) . . . . ?
C98 B1 C93 C92 -55.2(6) . . . . ?
C86 B1 C93 C92 -167.9(5) . . . . ?
C92 C93 C94 F11 -177.0(5) . . . . ?
B1 C93 C94 F11 -2.9(8) . . . . ?
C92 C93 C94 C95 2.0(8) . . . . ?
B1 C93 C94 C95 176.1(5) . . . . ?
F11 C94 C95 F12 -0.8(8) . . . . ?
C93 C94 C95 F12 -179.9(5) . . . . ?
F11 C94 C95 C96 179.0(5) . . . . ?
C93 C94 C95 C96 -0.1(9) . . . . ?
F12 C95 C96 F13 -1.7(8) . . . . ?
C94 C95 C96 F13 178.5(5) . . . . ?
F12 C95 C96 C97 178.8(5) . . . . ?
C94 C95 C96 C97 -1.0(9) . . . . ?
F13 C96 C97 F14 0.6(8) . . . . ?
C95 C96 C97 F14 -179.9(5) . . . . ?
F13 C96 C97 C92 -179.5(5) . . . . ?
C95 C96 C97 C92 0.0(9) . . . . ?
F15 C92 C97 F14 2.3(7) . . . . ?
C93 C92 C97 F14 -177.8(5) . . . . ?
F15 C92 C97 C96 -177.6(5) . . . . ?
C93 C92 C97 C96 2.2(9) . . . . ?
C80 B1 C98 C99 -130.5(6) . . . . ?
C93 B1 C98 C99 -13.0(8) . . . . ?
C86 B1 C98 C99 106.5(6) . . . . ?
C80 B1 C98 C103 61.0(6) . . . . ?
C93 B1 C98 C103 178.5(5) . . . . ?
C86 B1 C98 C103 -62.0(6) . . . . ?
C103 C98 C99 F16 177.3(5) . . . . ?
B1 C98 C99 F16 8.2(8) . . . . ?
C103 C98 C99 C100 -1.4(8) . . . . ?
B1 C98 C99 C100 -170.5(5) . . . . ?
F16 C99 C100 F17 2.8(7) . . . . ?
C98 C99 C100 F17 -178.5(5) . . . . ?
F16 C99 C100 C101 -176.8(5) . . . . ?
C98 C99 C100 C101 2.0(9) . . . . ?
F17 C100 C101 F18 0.2(8) . . . . ?
C99 C100 C101 F18 179.8(5) . . . . ?
F17 C100 C101 C102 179.2(5) . . . . ?
C99 C100 C101 C102 -1.2(9) . . . . ?
F18 C101 C102 F19 -0.3(8) . . . . ?
C100 C101 C102 F19 -179.4(5) . . . . ?
F18 C101 C102 C103 179.1(5) . . . . ?
C100 C101 C102 C103 0.1(9) . . . . ?
F19 C102 C103 F20 -0.1(7) . . . . ?
C101 C102 C103 F20 -179.6(5) . . . . ?
F19 C102 C103 C98 179.9(5) . . . . ?
C101 C102 C103 C98 0.5(9) . . . . ?
C99 C98 C103 F20 -179.8(5) . . . . ?
B1 C98 C103 F20 -9.4(7) . . . . ?
C99 C98 C103 C102 0.2(8) . . . . ?
B1 C98 C103 C102 170.6(5) . . . . ?
