#------------------------------------------------------------------------------
#$Date: 2025-11-29 21:06:50 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303725 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/89/7718905.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_7718905
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         'C80 H108 Al Fe2 O, C24 B F20, C7 H8'
_chemical_formula_sum            'C111 H116 Al B F20 Fe2 O'
_chemical_formula_weight         1995.52
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc2myr2f
_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                 92.846(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1792(4)
_cell_length_b                   29.2404(8)
_cell_length_c                   27.8811(9)
_cell_measurement_reflns_used    42797
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      29.0800
_cell_measurement_theta_min      1.8320
_cell_volume                     9916.9(5)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.3044
_diffrn_reflns_av_unetI/netI     0.1899
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            140032
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.020
_exptl_absorpt_coefficient_mu    0.388
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.970
_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    1.337
_exptl_crystal_description       prism
_exptl_crystal_F_000             4160
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.558
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1301
_refine_ls_number_reflns         17461
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.2045
_refine_ls_R_factor_gt           0.1022
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0289P)²+19.9820P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1336
_refine_ls_wR_factor_ref         0.1640
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8998
_reflns_number_total             17461
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt00966a3.cif
_cod_data_source_block           compound4
_cod_depositor_comments
'Adding full bibliography for 7718900--7718905.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7718905
_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   0.970
_shelx_estimated_absorpt_t_max   0.988
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.70977(16) 0.53615(6) 0.25420(7) 0.0197(5) Uani 1 1 d . . . . .
O1 O 0.8605(3) 0.53526(14) 0.25387(14) 0.0232(11) Uani 1 1 d . . . . .
C1 C 0.9252(6) 0.4940(2) 0.2419(2) 0.0340(19) Uani 1 1 d . . . . .
H1 H 0.874069 0.468723 0.232912 0.041 Uiso 1 1 calc R U . . .
H2 H 0.970188 0.484278 0.270632 0.041 Uiso 1 1 calc R U . . .
C2 C 0.9994(6) 0.5024(2) 0.2013(2) 0.040(2) Uani 1 1 d . . . . .
H3 H 0.955907 0.513725 0.173303 0.061 Uiso 1 1 calc R U . . .
H4 H 1.035763 0.473754 0.193021 0.061 Uiso 1 1 calc R U . . .
H5 H 1.055078 0.525171 0.211210 0.061 Uiso 1 1 calc R U . . .
C3 C 0.9289(5) 0.5761(2) 0.2654(3) 0.0329(18) Uani 1 1 d . . . . .
H6 H 0.880442 0.601643 0.274059 0.040 Uiso 1 1 calc R U . . .
H7 H 0.967292 0.585276 0.236414 0.040 Uiso 1 1 calc R U . . .
C4 C 1.0130(6) 0.5678(2) 0.3061(3) 0.048(2) Uani 1 1 d . . . . .
H8 H 0.976144 0.556025 0.334051 0.073 Uiso 1 1 calc R U . . .
H9 H 1.050225 0.596589 0.314679 0.073 Uiso 1 1 calc R U . . .
H10 H 1.067187 0.545406 0.296116 0.073 Uiso 1 1 calc R U . . .
C5 C 0.6428(5) 0.47676(19) 0.2414(2) 0.0152(15) Uani 1 1 d . . . . .
C6 C 0.6547(5) 0.45425(18) 0.1954(2) 0.0146(15) Uani 1 1 d . . . . .
C7 C 0.5853(5) 0.41534(19) 0.1917(2) 0.0182(15) Uani 1 1 d . . . . .
H11 H 0.577994 0.395069 0.165087 0.022 Uiso 1 1 calc R U . . .
C8 C 0.5291(5) 0.4121(2) 0.2345(2) 0.0202(15) Uani 1 1 d . . . . .
H12 H 0.477484 0.389073 0.241765 0.024 Uiso 1 1 calc R U . . .
C9 C 0.5618(5) 0.44882(19) 0.2651(2) 0.0185(15) Uani 1 1 d . . . . .
Fe1 Fe 0.69316(7) 0.40771(3) 0.24897(3) 0.0175(2) Uani 1 1 d . . . . .
C10 C 0.8325(6) 0.3979(2) 0.2917(2) 0.0295(18) Uani 1 1 d . . . . .
H13 H 0.873493 0.421190 0.308260 0.035 Uiso 1 1 calc R U . . .
C11 C 0.8481(6) 0.3824(2) 0.2446(2) 0.0277(18) Uani 1 1 d . . . . .
H14 H 0.901914 0.393466 0.223910 0.033 Uiso 1 1 calc R U . . .
C12 C 0.7711(6) 0.3481(2) 0.2334(3) 0.0340(19) Uani 1 1 d . . . . .
H15 H 0.763602 0.331784 0.203882 0.041 Uiso 1 1 calc R U . . .
C13 C 0.7064(6) 0.3418(2) 0.2736(2) 0.0281(18) Uani 1 1 d . . . . .
H16 H 0.647648 0.320673 0.275933 0.034 Uiso 1 1 calc R U . . .
C14 C 0.7451(6) 0.3726(2) 0.3096(2) 0.0287(18) Uani 1 1 d . . . . .
H17 H 0.716891 0.375755 0.340596 0.034 Uiso 1 1 calc R U . . .
C15 C 0.7220(5) 0.4701(2) 0.1559(2) 0.0183(15) Uani 1 1 d . . . . .
C16 C 0.7806(5) 0.4386(2) 0.1295(2) 0.0206(16) Uani 1 1 d . . . . .
H18 H 0.781684 0.407442 0.139054 0.025 Uiso 1 1 calc R U . . .
C17 C 0.8371(5) 0.4517(2) 0.0898(2) 0.0196(16) Uani 1 1 d . . . . .
C18 C 0.8355(5) 0.4979(2) 0.0779(2) 0.0197(15) Uani 1 1 d . . . . .
H19 H 0.876585 0.507530 0.051693 0.024 Uiso 1 1 calc R U . . .
C19 C 0.7769(5) 0.5310(2) 0.1023(2) 0.0213(15) Uani 1 1 d . . . . .
C20 C 0.7205(5) 0.5161(2) 0.1418(2) 0.0195(15) Uani 1 1 d . . . . .
H20 H 0.680201 0.537651 0.159446 0.023 Uiso 1 1 calc R U . . .
C21 C 0.8987(6) 0.4174(2) 0.0601(2) 0.0237(16) Uani 1 1 d . . . . .
C22 C 0.8939(7) 0.3687(2) 0.0789(3) 0.059(3) Uani 1 1 d . . . . .
H21 H 0.926450 0.367624 0.111748 0.088 Uiso 1 1 calc R U . . .
H22 H 0.935108 0.348503 0.058287 0.088 Uiso 1 1 calc R U . . .
H23 H 0.817175 0.358679 0.078822 0.088 Uiso 1 1 calc R U . . .
C23 C 0.8534(7) 0.4187(3) 0.0087(3) 0.063(3) Uani 1 1 d . . . . .
H24 H 0.775631 0.409985 0.007515 0.095 Uiso 1 1 calc R U . . .
H25 H 0.894449 0.397234 -0.010607 0.095 Uiso 1 1 calc R U . . .
H26 H 0.860754 0.449688 -0.004113 0.095 Uiso 1 1 calc R U . . .
C24 C 1.0207(7) 0.4308(3) 0.0600(3) 0.062(3) Uani 1 1 d . . . . .
H27 H 1.027424 0.461510 0.046317 0.093 Uiso 1 1 calc R U . . .
H28 H 1.060171 0.408844 0.040723 0.093 Uiso 1 1 calc R U . . .
H29 H 1.052317 0.430724 0.093054 0.093 Uiso 1 1 calc R U . . .
C25 C 0.7758(6) 0.5804(2) 0.0851(2) 0.0254(17) Uani 1 1 d . . . . .
C26 C 0.7365(6) 0.5824(2) 0.0327(2) 0.046(2) Uani 1 1 d . . . . .
H30 H 0.786681 0.564844 0.013399 0.068 Uiso 1 1 calc R U . . .
H31 H 0.734968 0.614324 0.021910 0.068 Uiso 1 1 calc R U . . .
H32 H 0.662421 0.569410 0.028941 0.068 Uiso 1 1 calc R U . . .
C27 C 0.8950(6) 0.5996(2) 0.0906(3) 0.049(2) Uani 1 1 d . . . . .
H33 H 0.921593 0.597325 0.124309 0.073 Uiso 1 1 calc R U . . .
H34 H 0.895429 0.631657 0.080523 0.073 Uiso 1 1 calc R U . . .
H35 H 0.943168 0.581747 0.070564 0.073 Uiso 1 1 calc R U . . .
C28 C 0.7016(6) 0.6106(2) 0.1137(2) 0.036(2) Uani 1 1 d . . . . .
H36 H 0.625426 0.599950 0.109270 0.054 Uiso 1 1 calc R U . . .
H37 H 0.706611 0.642252 0.102558 0.054 Uiso 1 1 calc R U . . .
H38 H 0.724747 0.609000 0.147849 0.054 Uiso 1 1 calc R U . . .
C29 C 0.5117(5) 0.4560(2) 0.3121(2) 0.0171(15) Uani 1 1 d . . . . .
C30 C 0.4909(5) 0.4188(2) 0.3418(2) 0.0209(16) Uani 1 1 d . . . . .
H39 H 0.513299 0.389167 0.332442 0.025 Uiso 1 1 calc R U . . .
C31 C 0.4386(5) 0.4239(2) 0.3845(2) 0.0216(16) Uani 1 1 d . . . . .
C32 C 0.4048(5) 0.4677(2) 0.3965(2) 0.0253(16) Uani 1 1 d . . . . .
H40 H 0.369819 0.472035 0.425896 0.030 Uiso 1 1 calc R U . . .
C33 C 0.4205(5) 0.5056(2) 0.3670(2) 0.0232(16) Uani 1 1 d . . . . .
C34 C 0.4753(5) 0.4991(2) 0.3255(2) 0.0210(16) Uani 1 1 d . . . . .
H41 H 0.488472 0.524582 0.305455 0.025 Uiso 1 1 calc R U . . .
C35 C 0.4197(5) 0.3824(2) 0.4170(2) 0.0257(17) Uani 1 1 d . . . . .
C36 C 0.5312(7) 0.3635(3) 0.4344(4) 0.091(4) Uani 1 1 d . . . . .
H42 H 0.520673 0.335589 0.453017 0.136 Uiso 1 1 calc R U . . .
H43 H 0.569984 0.386327 0.454625 0.136 Uiso 1 1 calc R U . . .
H44 H 0.574653 0.356487 0.406653 0.136 Uiso 1 1 calc R U . . .
C37 C 0.3574(9) 0.3457(3) 0.3899(3) 0.090(4) Uani 1 1 d . . . . .
H45 H 0.349041 0.319099 0.410885 0.136 Uiso 1 1 calc R U . . .
H46 H 0.397644 0.336653 0.361879 0.136 Uiso 1 1 calc R U . . .
H47 H 0.284581 0.357192 0.379360 0.136 Uiso 1 1 calc R U . . .
C38 C 0.3605(8) 0.3943(3) 0.4617(3) 0.074(3) Uani 1 1 d . . . . .
H48 H 0.285508 0.404262 0.452606 0.110 Uiso 1 1 calc R U . . .
H49 H 0.399804 0.419055 0.478903 0.110 Uiso 1 1 calc R U . . .
H50 H 0.357880 0.367352 0.482445 0.110 Uiso 1 1 calc R U . . .
C39 C 0.3762(6) 0.5525(2) 0.3823(3) 0.040(2) Uani 1 1 d . . . . .
C40 C 0.2555(7) 0.5463(3) 0.3961(4) 0.093(4) Uani 1 1 d . . . . .
H51 H 0.253533 0.527790 0.425375 0.140 Uiso 1 1 calc R U . . .
H52 H 0.213576 0.530899 0.369919 0.140 Uiso 1 1 calc R U . . .
H53 H 0.222865 0.576343 0.401848 0.140 Uiso 1 1 calc R U . . .
C41 C 0.4442(10) 0.5688(3) 0.4246(4) 0.115(5) Uani 1 1 d . . . . .
H54 H 0.517955 0.576597 0.414659 0.172 Uiso 1 1 calc R U . . .
H55 H 0.449439 0.544693 0.448970 0.172 Uiso 1 1 calc R U . . .
H56 H 0.409947 0.596002 0.438005 0.172 Uiso 1 1 calc R U . . .
C42 C 0.3715(7) 0.5863(2) 0.3420(3) 0.050(2) Uani 1 1 d . . . . .
H57 H 0.341490 0.615306 0.353217 0.076 Uiso 1 1 calc R U . . .
H58 H 0.324215 0.574458 0.315392 0.076 Uiso 1 1 calc R U . . .
H59 H 0.445717 0.591405 0.331015 0.076 Uiso 1 1 calc R U . . .
C43 C 0.6488(5) 0.5955(2) 0.2689(2) 0.0178(15) Uani 1 1 d . . . . .
C44 C 0.6766(5) 0.6176(2) 0.3150(2) 0.0220(16) Uani 1 1 d . . . . .
C45 C 0.6096(5) 0.65685(19) 0.3193(2) 0.0197(15) Uani 1 1 d . . . . .
H60 H 0.611157 0.677197 0.345847 0.024 Uiso 1 1 calc R U . . .
C46 C 0.5401(5) 0.6607(2) 0.2773(2) 0.0241(16) Uani 1 1 d . . . . .
H61 H 0.487508 0.684180 0.270855 0.029 Uiso 1 1 calc R U . . .
C47 C 0.5623(5) 0.6235(2) 0.2465(2) 0.0200(16) Uani 1 1 d . . . . .
Fe2 Fe 0.70022(8) 0.66417(3) 0.26089(3) 0.0204(2) Uani 1 1 d . . . . .
C48 C 0.8280(6) 0.6739(2) 0.2164(3) 0.0344(19) Uani 1 1 d . . . . .
H62 H 0.863789 0.650870 0.198933 0.041 Uiso 1 1 calc R U . . .
C49 C 0.8588(5) 0.6885(2) 0.2637(2) 0.0293(18) Uani 1 1 d . . . . .
H63 H 0.918211 0.677045 0.283494 0.035 Uiso 1 1 calc R U . . .
C50 C 0.7841(5) 0.7236(2) 0.2759(2) 0.0276(18) Uani 1 1 d . . . . .
H64 H 0.785250 0.739866 0.305401 0.033 Uiso 1 1 calc R U . . .
C51 C 0.7075(6) 0.7300(2) 0.2363(2) 0.0296(18) Uani 1 1 d . . . . .
H65 H 0.648259 0.751189 0.234578 0.036 Uiso 1 1 calc R U . . .
C52 C 0.7358(6) 0.6991(2) 0.1999(2) 0.0291(18) Uani 1 1 d . . . . .
H66 H 0.698478 0.695967 0.169323 0.035 Uiso 1 1 calc R U . . .
C53 C 0.7532(5) 0.6015(2) 0.3544(2) 0.0184(15) Uani 1 1 d . . . . .
C54 C 0.7542(5) 0.5562(2) 0.3693(2) 0.0229(16) Uani 1 1 d . . . . .
H67 H 0.709510 0.534542 0.352038 0.027 Uiso 1 1 calc R U . . .
C55 C 0.8189(6) 0.5417(2) 0.4088(2) 0.0279(17) Uani 1 1 d . . . . .
C56 C 0.8842(5) 0.5742(2) 0.4333(2) 0.0251(17) Uani 1 1 d . . . . .
H68 H 0.929513 0.564716 0.460207 0.030 Uiso 1 1 calc R U . . .
C57 C 0.8850(5) 0.6200(2) 0.4197(2) 0.0229(16) Uani 1 1 d . . . . .
C58 C 0.8194(5) 0.6336(2) 0.3801(2) 0.0279(17) Uani 1 1 d . . . . .
H69 H 0.819155 0.664716 0.370246 0.033 Uiso 1 1 calc R U . . .
C59 C 0.8205(6) 0.4924(2) 0.4264(2) 0.0301(18) Uani 1 1 d . . . . .
C60 C 0.7413(6) 0.4623(2) 0.3974(3) 0.050(2) Uani 1 1 d . . . . .
H70 H 0.745271 0.431000 0.410052 0.075 Uiso 1 1 calc R U . . .
H71 H 0.760908 0.462225 0.363747 0.075 Uiso 1 1 calc R U . . .
H72 H 0.666386 0.474011 0.399660 0.075 Uiso 1 1 calc R U . . .
C61 C 0.9371(7) 0.4723(3) 0.4198(3) 0.070(3) Uani 1 1 d . . . . .
H73 H 0.991724 0.490454 0.438432 0.105 Uiso 1 1 calc R U . . .
H74 H 0.953352 0.473255 0.385744 0.105 Uiso 1 1 calc R U . . .
H75 H 0.939525 0.440567 0.431083 0.105 Uiso 1 1 calc R U . . .
C62 C 0.7978(8) 0.4905(3) 0.4782(3) 0.071(3) Uani 1 1 d . . . . .
H76 H 0.850506 0.509980 0.496371 0.106 Uiso 1 1 calc R U . . .
H77 H 0.804998 0.458923 0.489628 0.106 Uiso 1 1 calc R U . . .
H78 H 0.722964 0.501433 0.482748 0.106 Uiso 1 1 calc R U . . .
C63 C 0.9559(6) 0.6557(2) 0.4485(2) 0.0249(17) Uani 1 1 d . . . . .
C64 C 1.0771(7) 0.6408(3) 0.4484(3) 0.040(2) Uani 0.789(6) 1 d . U P A 1
H79 H 1.084574 0.609696 0.461230 0.060 Uiso 0.789(6) 1 calc R U P A 1
H80 H 1.101660 0.641491 0.415481 0.060 Uiso 0.789(6) 1 calc R U P A 1
H81 H 1.122237 0.661776 0.468476 0.060 Uiso 0.789(6) 1 calc R U P A 1
C65 C 0.9479(8) 0.7044(3) 0.4282(3) 0.040(2) Uani 0.789(6) 1 d . U P A 1
H82 H 0.969845 0.704387 0.394894 0.061 Uiso 0.789(6) 1 calc R U P A 1
H83 H 0.872004 0.715335 0.429386 0.061 Uiso 0.789(6) 1 calc R U P A 1
H84 H 0.996750 0.724649 0.447490 0.061 Uiso 0.789(6) 1 calc R U P A 1
C66 C 0.9213(8) 0.6562(3) 0.5007(3) 0.043(2) Uani 0.789(6) 1 d . U P A 1
H85 H 0.926169 0.625208 0.513979 0.064 Uiso 0.789(6) 1 calc R U P A 1
H86 H 0.970217 0.676568 0.519819 0.064 Uiso 0.789(6) 1 calc R U P A 1
H87 H 0.845472 0.667254 0.501715 0.064 Uiso 0.789(6) 1 calc R U P A 1
C67 C 1.009(3) 0.6360(11) 0.4925(13) 0.041(3) Uani 0.211(6) 1 d . U P A 2
H88 H 0.952956 0.623060 0.512524 0.061 Uiso 0.211(6) 1 calc R U P A 2
H89 H 1.060228 0.611814 0.483784 0.061 Uiso 0.211(6) 1 calc R U P A 2
H90 H 1.049606 0.659975 0.510422 0.061 Uiso 0.211(6) 1 calc R U P A 2
C68 C 1.032(3) 0.6756(12) 0.4167(12) 0.040(3) Uani 0.211(6) 1 d . U P A 2
H91 H 0.991314 0.687936 0.388333 0.060 Uiso 0.211(6) 1 calc R U P A 2
H92 H 1.072751 0.700232 0.433295 0.060 Uiso 0.211(6) 1 calc R U P A 2
H93 H 1.083373 0.652070 0.406658 0.060 Uiso 0.211(6) 1 calc R U P A 2
C69 C 0.878(3) 0.6910(11) 0.4677(13) 0.041(3) Uani 0.211(6) 1 d . U P A 2
H94 H 0.827772 0.676159 0.489210 0.061 Uiso 0.211(6) 1 calc R U P A 2
H95 H 0.920538 0.714576 0.485460 0.061 Uiso 0.211(6) 1 calc R U P A 2
H96 H 0.835680 0.705223 0.440868 0.061 Uiso 0.211(6) 1 calc R U P A 2
C70 C 0.5001(5) 0.6165(2) 0.2003(2) 0.0170(15) Uani 1 1 d . . . . .
C71 C 0.4595(5) 0.5734(2) 0.1872(2) 0.0248(17) Uani 1 1 d . . . . .
H97 H 0.478181 0.547786 0.206931 0.030 Uiso 1 1 calc R U . . .
C72 C 0.3919(5) 0.5669(2) 0.1457(2) 0.0293(18) Uani 1 1 d . . . . .
C73 C 0.3710(5) 0.6053(2) 0.1165(2) 0.0270(17) Uani 1 1 d . . . . .
H98 H 0.328559 0.601323 0.087275 0.032 Uiso 1 1 calc R U . . .
C74 C 0.4095(5) 0.6490(2) 0.1283(2) 0.0254(17) Uani 1 1 d . . . . .
C75 C 0.4715(5) 0.6538(2) 0.1705(2) 0.0225(16) Uani 1 1 d . . . . .
H99 H 0.495977 0.683457 0.179928 0.027 Uiso 1 1 calc R U . . .
C76 C 0.3473(6) 0.5200(2) 0.1296(3) 0.040(2) Uani 1 1 d . . . . .
C77 C 0.3479(7) 0.4869(2) 0.1708(3) 0.068(3) Uani 1 1 d . . . . .
H100 H 0.423807 0.481257 0.182647 0.102 Uiso 1 1 calc R U . . .
H101 H 0.314098 0.458032 0.160011 0.102 Uiso 1 1 calc R U . . .
H102 H 0.306071 0.499798 0.196765 0.102 Uiso 1 1 calc R U . . .
C78 C 0.4194(10) 0.5018(3) 0.0902(4) 0.128(5) Uani 1 1 d . . . . .
H103 H 0.416209 0.522967 0.062965 0.192 Uiso 1 1 calc R U . . .
H104 H 0.392532 0.471686 0.079641 0.192 Uiso 1 1 calc R U . . .
H105 H 0.495591 0.499096 0.103007 0.192 Uiso 1 1 calc R U . . .
C79 C 0.2280(8) 0.5252(3) 0.1114(4) 0.103(4) Uani 1 1 d . . . . .
H106 H 0.187153 0.542015 0.135201 0.155 Uiso 1 1 calc R U . . .
H107 H 0.195168 0.494883 0.106407 0.155 Uiso 1 1 calc R U . . .
H108 H 0.224853 0.542076 0.081027 0.155 Uiso 1 1 calc R U . . .
C80 C 0.3823(6) 0.6889(2) 0.0934(2) 0.0309(18) Uani 1 1 d . . . . .
C81 C 0.4230(14) 0.7319(4) 0.1110(5) 0.054(6) Uani 0.626(14) 1 d . . P B 1
H109 H 0.403554 0.755890 0.087637 0.082 Uiso 0.626(14) 1 calc R U P B 1
H110 H 0.390340 0.738884 0.141602 0.082 Uiso 0.626(14) 1 calc R U P B 1
H111 H 0.503190 0.730292 0.115956 0.082 Uiso 0.626(14) 1 calc R U P B 1
C82 C 0.4302(12) 0.6775(4) 0.0444(4) 0.040(4) Uani 0.626(14) 1 d . . P B 1
H112 H 0.401393 0.647929 0.032968 0.061 Uiso 0.626(14) 1 calc R U P B 1
H113 H 0.409040 0.701355 0.021129 0.061 Uiso 0.626(14) 1 calc R U P B 1
H114 H 0.510557 0.675893 0.048228 0.061 Uiso 0.626(14) 1 calc R U P B 1
C83 C 0.2540(9) 0.6914(4) 0.0830(5) 0.040(4) Uani 0.626(14) 1 d . . P B 1
H115 H 0.227072 0.661752 0.070931 0.059 Uiso 0.626(14) 1 calc R U P B 1
H116 H 0.218083 0.698975 0.112631 0.059 Uiso 0.626(14) 1 calc R U P B 1
H117 H 0.237023 0.715040 0.058797 0.059 Uiso 0.626(14) 1 calc R U P B 1
C84 C 0.3140(19) 0.7252(6) 0.1211(6) 0.039(7) Uani 0.374(14) 1 d . . P B 2
H118 H 0.351281 0.731649 0.152338 0.058 Uiso 0.374(14) 1 calc R U P B 2
H119 H 0.307933 0.753422 0.102250 0.058 Uiso 0.374(14) 1 calc R U P B 2
H120 H 0.240393 0.713060 0.125974 0.058 Uiso 0.374(14) 1 calc R U P B 2
C85 C 0.498(2) 0.7151(9) 0.0866(9) 0.070(10) Uani 0.374(14) 1 d . . P B 2
H121 H 0.532315 0.722168 0.118215 0.104 Uiso 0.374(14) 1 calc R U P B 2
H122 H 0.546395 0.695384 0.068844 0.104 Uiso 0.374(14) 1 calc R U P B 2
H123 H 0.483766 0.743500 0.068732 0.104 Uiso 0.374(14) 1 calc R U P B 2
C86 C 0.332(3) 0.6786(8) 0.0484(10) 0.082(13) Uani 0.374(14) 1 d . . P B 2
H124 H 0.319357 0.706861 0.030133 0.123 Uiso 0.374(14) 1 calc R U P B 2
H125 H 0.379616 0.658213 0.030848 0.123 Uiso 0.374(14) 1 calc R U P B 2
H126 H 0.261308 0.663366 0.052799 0.123 Uiso 0.374(14) 1 calc R U P B 2
B1 B 0.2632(6) 0.7856(2) 0.2993(3) 0.0197(18) Uani 1 1 d . . . . .
C87 C 0.1978(5) 0.7486(2) 0.2628(2) 0.0201(15) Uani 1 1 d . . . . .
C88 C 0.2209(5) 0.7029(2) 0.2566(2) 0.0207(16) Uani 1 1 d . . . . .
C89 C 0.1679(6) 0.6752(2) 0.2227(3) 0.0317(19) Uani 1 1 d . . . . .
C90 C 0.0889(6) 0.6937(3) 0.1916(3) 0.0336(19) Uani 1 1 d . . . . .
C91 C 0.0619(5) 0.7392(2) 0.1964(2) 0.0280(17) Uani 1 1 d . . . . .
C92 C 0.1168(5) 0.7650(2) 0.2307(2) 0.0200(16) Uani 1 1 d . . . . .
F1 F 0.2981(3) 0.68115(11) 0.28464(13) 0.0318(10) Uani 1 1 d . . . . .
F2 F 0.1929(3) 0.63051(13) 0.21910(15) 0.0476(12) Uani 1 1 d . . . . .
F3 F 0.0384(3) 0.66789(14) 0.15673(14) 0.0502(12) Uani 1 1 d . . . . .
F4 F -0.0172(3) 0.75775(14) 0.16686(13) 0.0459(12) Uani 1 1 d . . . . .
F5 F 0.0855(3) 0.80959(12) 0.23332(12) 0.0281(9) Uani 1 1 d . . . . .
C93 C 0.3185(5) 0.82124(19) 0.2607(2) 0.0170(15) Uani 1 1 d . . . . .
C94 C 0.3943(5) 0.8053(2) 0.2297(2) 0.0226(16) Uani 1 1 d . . . . .
C95 C 0.4380(6) 0.8297(2) 0.1924(2) 0.0282(17) Uani 1 1 d . . . . .
C96 C 0.4035(6) 0.8739(2) 0.1855(2) 0.0323(19) Uani 1 1 d . . . . .
C97 C 0.3313(6) 0.8927(2) 0.2158(3) 0.0294(18) Uani 1 1 d . . . . .
C98 C 0.2900(5) 0.8670(2) 0.2519(2) 0.0198(16) Uani 1 1 d . . . . .
F6 F 0.4298(3) 0.76126(11) 0.23443(12) 0.0269(9) Uani 1 1 d . . . . .
F7 F 0.5136(3) 0.81139(14) 0.16497(14) 0.0426(11) Uani 1 1 d . . . . .
F8 F 0.4423(3) 0.89899(14) 0.14921(14) 0.0501(12) Uani 1 1 d . . . . .
F9 F 0.2979(3) 0.93669(13) 0.20902(15) 0.0453(12) Uani 1 1 d . . . . .
F10 F 0.2160(3) 0.88829(11) 0.27844(13) 0.0306(10) Uani 1 1 d . . . . .
C99 C 0.3544(5) 0.76192(19) 0.3375(2) 0.0182(15) Uani 1 1 d . . . . .
C100 C 0.4639(5) 0.7735(2) 0.3455(2) 0.0194(16) Uani 1 1 d . . . . .
C101 C 0.5333(6) 0.7547(2) 0.3813(2) 0.0254(17) Uani 1 1 d . . . . .
C102 C 0.4922(6) 0.7229(2) 0.4119(2) 0.0273(17) Uani 1 1 d . . . . .
C103 C 0.3851(6) 0.7106(2) 0.4067(2) 0.0262(17) Uani 1 1 d . . . . .
C104 C 0.3206(5) 0.7296(2) 0.3703(2) 0.0227(16) Uani 1 1 d . . . . .
F11 F 0.5119(3) 0.80526(11) 0.31759(12) 0.0277(9) Uani 1 1 d . . . . .
F12 F 0.6396(3) 0.76686(12) 0.38564(13) 0.0369(10) Uani 1 1 d . . . . .
F13 F 0.5579(3) 0.70444(13) 0.44682(13) 0.0431(11) Uani 1 1 d . . . . .
F14 F 0.3425(3) 0.67989(12) 0.43677(13) 0.0390(11) Uani 1 1 d . . . . .
F15 F 0.2127(3) 0.71570(11) 0.36677(12) 0.0290(9) Uani 1 1 d . . . . .
C105 C 0.1788(5) 0.81101(19) 0.3354(2) 0.0183(15) Uani 1 1 d . . . . .
C106 C 0.2199(5) 0.8456(2) 0.3657(2) 0.0211(16) Uani 1 1 d . . . . .
C107 C 0.1624(6) 0.8675(2) 0.3999(2) 0.0266(17) Uani 1 1 d . . . . .
C108 C 0.0558(6) 0.8550(2) 0.4063(2) 0.0268(18) Uani 1 1 d . . . . .
C109 C 0.0098(5) 0.8204(2) 0.3782(2) 0.0264(17) Uani 1 1 d . . . . .
C110 C 0.0725(5) 0.7994(2) 0.3444(2) 0.0200(16) Uani 1 1 d . . . . .
F16 F 0.3253(3) 0.85956(11) 0.36152(12) 0.0296(10) Uani 1 1 d . . . . .
F17 F 0.2093(3) 0.90067(13) 0.42690(13) 0.0421(11) Uani 1 1 d . . . . .
F18 F -0.0043(3) 0.87578(14) 0.43905(13) 0.0471(12) Uani 1 1 d . . . . .
F19 F -0.0956(3) 0.80793(13) 0.38333(13) 0.0392(11) Uani 1 1 d . . . . .
F20 F 0.0193(3) 0.76528(12) 0.31920(12) 0.0290(9) Uani 1 1 d . . . . .
C111 C 0.2785(8) 0.7457(2) 0.5567(2) 0.042(2) Uani 1 1 d . . . . .
C112 C 0.3823(7) 0.7645(3) 0.5537(3) 0.046(2) Uani 1 1 d . . . . .
H127 H 0.434462 0.759158 0.579543 0.056 Uiso 1 1 calc R U . . .
C113 C 0.4140(7) 0.7896(3) 0.5167(3) 0.049(2) Uani 1 1 d . . . . .
H128 H 0.486168 0.801808 0.516422 0.059 Uiso 1 1 calc R U . . .
C114 C 0.3386(7) 0.7971(2) 0.4790(3) 0.041(2) Uani 1 1 d . . . . .
H129 H 0.358804 0.814665 0.452162 0.050 Uiso 1 1 calc R U . . .
C115 C 0.2344(7) 0.7792(2) 0.4801(3) 0.042(2) Uani 1 1 d . . . . .
H130 H 0.182838 0.784493 0.453977 0.050 Uiso 1 1 calc R U . . .
C116 C 0.2046(7) 0.7540(2) 0.5182(3) 0.041(2) Uani 1 1 d . . . . .
H131 H 0.132220 0.741952 0.518529 0.049 Uiso 1 1 calc R U . . .
C117 C 0.2465(7) 0.7166(3) 0.5968(3) 0.071(3) Uani 1 1 d . . . . .
H132 H 0.169632 0.707239 0.591515 0.106 Uiso 1 1 calc R U . . .
H133 H 0.293613 0.689447 0.598737 0.106 Uiso 1 1 calc R U . . .
H134 H 0.255048 0.733845 0.626942 0.106 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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O1 Al1 C43 114.0(2) . . ?
O1 Al1 C5 113.4(2) . . ?
C43 Al1 C5 132.6(3) . . ?
C3 O1 C1 113.8(5) . . ?
C3 O1 Al1 122.6(4) . . ?
C1 O1 Al1 123.6(4) . . ?
O1 C1 C2 112.4(5) . . ?
O1 C3 C4 112.7(5) . . ?
C6 C5 C9 104.1(5) . . ?
C6 C5 Al1 120.5(4) . . ?
C9 C5 Al1 134.6(4) . . ?
C6 C5 Fe1 67.4(3) . . ?
C9 C5 Fe1 67.7(3) . . ?
Al1 C5 Fe1 135.8(3) . . ?
C7 C6 C5 110.0(5) . . ?
C7 C6 C15 123.3(5) . . ?
C5 C6 C15 126.6(5) . . ?
C7 C6 Fe1 68.6(3) . . ?
C5 C6 Fe1 71.8(3) . . ?
C15 C6 Fe1 129.3(4) . . ?
C8 C7 C6 107.7(5) . . ?
C8 C7 Fe1 69.4(3) . . ?
C6 C7 Fe1 70.8(3) . . ?
C7 C8 C9 109.0(5) . . ?
C7 C8 Fe1 69.9(4) . . ?
C9 C8 Fe1 71.5(4) . . ?
C8 C9 C5 109.2(5) . . ?
C8 C9 C29 121.4(5) . . ?
C5 C9 C29 129.3(5) . . ?
C8 C9 Fe1 68.1(3) . . ?
C5 C9 Fe1 71.4(3) . . ?
C29 C9 Fe1 129.0(4) . . ?
C8 Fe1 C7 40.7(2) . . ?
C8 Fe1 C11 157.0(2) . . ?
C7 Fe1 C11 123.9(3) . . ?
C8 Fe1 C12 118.5(3) . . ?
C7 Fe1 C12 102.5(3) . . ?
C11 Fe1 C12 40.1(2) . . ?
C8 Fe1 C10 155.2(3) . . ?
C7 Fe1 C10 163.8(3) . . ?
C11 Fe1 C10 40.5(2) . . ?
C12 Fe1 C10 67.9(3) . . ?
C8 Fe1 C13 100.8(3) . . ?
C7 Fe1 C13 113.8(3) . . ?
C11 Fe1 C13 67.7(3) . . ?
C12 Fe1 C13 40.4(2) . . ?
C10 Fe1 C13 67.9(3) . . ?
C8 Fe1 C14 117.2(3) . . ?
C7 Fe1 C14 149.9(3) . . ?
C11 Fe1 C14 67.6(3) . . ?
C12 Fe1 C14 67.7(3) . . ?
C10 Fe1 C14 40.3(2) . . ?
C13 Fe1 C14 40.3(2) . . ?
C8 Fe1 C6 68.1(2) . . ?
C7 Fe1 C6 40.6(2) . . ?
C11 Fe1 C6 112.0(3) . . ?
C12 Fe1 C6 120.1(3) . . ?
C10 Fe1 C6 131.9(3) . . ?
C13 Fe1 C6 151.2(3) . . ?
C14 Fe1 C6 168.3(3) . . ?
C8 Fe1 C9 40.4(2) . . ?
C7 Fe1 C9 68.3(2) . . ?
C11 Fe1 C9 162.4(3) . . ?
C12 Fe1 C9 156.2(3) . . ?
C10 Fe1 C9 125.7(3) . . ?
C13 Fe1 C9 121.5(3) . . ?
C14 Fe1 C9 108.8(2) . . ?
C6 Fe1 C9 67.8(2) . . ?
C8 Fe1 C5 69.0(2) . . ?
C7 Fe1 C5 69.1(2) . . ?
C11 Fe1 C5 127.2(2) . . ?
C12 Fe1 C5 158.1(3) . . ?
C10 Fe1 C5 114.8(3) . . ?
C13 Fe1 C5 161.4(2) . . ?
C14 Fe1 C5 129.4(2) . . ?
C6 Fe1 C5 40.8(2) . . ?
C9 Fe1 C5 40.9(2) . . ?
C14 C10 C11 107.5(6) . . ?
C14 C10 Fe1 70.1(4) . . ?
C11 C10 Fe1 69.5(4) . . ?
C12 C11 C10 108.6(6) . . ?
C12 C11 Fe1 70.2(4) . . ?
C10 C11 Fe1 70.1(4) . . ?
C11 C12 C13 108.0(6) . . ?
C11 C12 Fe1 69.7(4) . . ?
C13 C12 Fe1 70.0(4) . . ?
C14 C13 C12 107.6(6) . . ?
C14 C13 Fe1 69.9(4) . . ?
C12 C13 Fe1 69.5(4) . . ?
C10 C14 C13 108.3(6) . . ?
C10 C14 Fe1 69.6(4) . . ?
C13 C14 Fe1 69.8(4) . . ?
C16 C15 C20 119.0(6) . . ?
C16 C15 C6 120.1(5) . . ?
C20 C15 C6 120.7(5) . . ?
C17 C16 C15 121.8(6) . . ?
C16 C17 C18 117.1(6) . . ?
C16 C17 C21 122.2(5) . . ?
C18 C17 C21 120.7(6) . . ?
C17 C18 C19 124.0(6) . . ?
C20 C19 C18 116.7(6) . . ?
C20 C19 C25 123.2(6) . . ?
C18 C19 C25 120.1(5) . . ?
C19 C20 C15 121.4(6) . . ?
C23 C21 C22 109.4(6) . . ?
C23 C21 C17 109.5(6) . . ?
C22 C21 C17 113.5(5) . . ?
C23 C21 C24 107.5(6) . . ?
C22 C21 C24 107.0(6) . . ?
C17 C21 C24 109.6(5) . . ?
C26 C25 C28 108.5(6) . . ?
C26 C25 C19 109.8(5) . . ?
C28 C25 C19 112.4(5) . . ?
C26 C25 C27 109.3(6) . . ?
C28 C25 C27 108.4(5) . . ?
C19 C25 C27 108.4(5) . . ?
C34 C29 C30 118.4(6) . . ?
C34 C29 C9 120.9(5) . . ?
C30 C29 C9 120.5(5) . . ?
C31 C30 C29 122.1(6) . . ?
C30 C31 C32 117.3(6) . . ?
C30 C31 C35 120.7(6) . . ?
C32 C31 C35 122.0(6) . . ?
C31 C32 C33 122.5(6) . . ?
C34 C33 C32 118.1(6) . . ?
C34 C33 C39 123.1(6) . . ?
C32 C33 C39 118.8(6) . . ?
C33 C34 C29 121.6(6) . . ?
C37 C35 C38 109.2(7) . . ?
C37 C35 C36 108.8(7) . . ?
C38 C35 C36 106.0(7) . . ?
C37 C35 C31 110.9(6) . . ?
C38 C35 C31 113.3(6) . . ?
C36 C35 C31 108.5(5) . . ?
C41 C39 C42 112.4(7) . . ?
C41 C39 C33 108.5(6) . . ?
C42 C39 C33 112.5(6) . . ?
C41 C39 C40 109.8(8) . . ?
C42 C39 C40 105.2(6) . . ?
C33 C39 C40 108.3(6) . . ?
C47 C43 C44 105.1(5) . . ?
C47 C43 Al1 133.8(5) . . ?
C44 C43 Al1 120.4(4) . . ?
C47 C43 Fe2 68.3(3) . . ?
C44 C43 Fe2 67.5(3) . . ?
Al1 C43 Fe2 135.0(3) . . ?
C45 C44 C43 108.7(5) . . ?
C45 C44 C53 122.6(6) . . ?
C43 C44 C53 128.4(5) . . ?
C45 C44 Fe2 68.1(3) . . ?
C43 C44 Fe2 71.5(3) . . ?
C53 C44 Fe2 130.3(4) . . ?
C46 C45 C44 108.6(6) . . ?
C46 C45 Fe2 69.8(4) . . ?
C44 C45 Fe2 71.3(4) . . ?
C45 C46 C47 108.4(6) . . ?
C45 C46 Fe2 69.4(4) . . ?
C47 C46 Fe2 71.8(4) . . ?
C46 C47 C43 109.1(5) . . ?
C46 C47 C70 122.0(5) . . ?
C43 C47 C70 128.8(5) . . ?
C46 C47 Fe2 67.8(4) . . ?
C43 C47 Fe2 71.2(3) . . ?
C70 C47 Fe2 128.5(4) . . ?
C45 Fe2 C46 40.9(2) . . ?
C45 Fe2 C51 113.8(3) . . ?
C46 Fe2 C51 100.4(3) . . ?
C45 Fe2 C50 102.2(3) . . ?
C46 Fe2 C50 118.2(3) . . ?
C51 Fe2 C50 40.7(2) . . ?
C45 Fe2 C52 150.1(3) . . ?
C46 Fe2 C52 117.2(3) . . ?
C51 Fe2 C52 40.4(2) . . ?
C50 Fe2 C52 67.8(3) . . ?
C45 Fe2 C49 123.7(3) . . ?
C46 Fe2 C49 157.0(3) . . ?
C51 Fe2 C49 68.3(3) . . ?
C50 Fe2 C49 40.6(2) . . ?
C52 Fe2 C49 67.8(3) . . ?
C45 Fe2 C48 163.5(3) . . ?
C46 Fe2 C48 155.2(3) . . ?
C51 Fe2 C48 67.7(3) . . ?
C50 Fe2 C48 67.7(3) . . ?
C52 Fe2 C48 40.0(2) . . ?
C49 Fe2 C48 40.3(2) . . ?
C45 Fe2 C44 40.6(2) . . ?
C46 Fe2 C44 68.4(2) . . ?
C51 Fe2 C44 151.2(3) . . ?
C50 Fe2 C44 119.8(3) . . ?
C52 Fe2 C44 168.3(3) . . ?
C49 Fe2 C44 111.4(3) . . ?
C48 Fe2 C44 132.0(3) . . ?
C45 Fe2 C47 68.1(2) . . ?
C46 Fe2 C47 40.4(2) . . ?
C51 Fe2 C47 121.4(3) . . ?
C50 Fe2 C47 156.0(3) . . ?
C52 Fe2 C47 109.1(3) . . ?
C49 Fe2 C47 162.4(3) . . ?
C48 Fe2 C47 126.2(3) . . ?
C44 Fe2 C47 67.9(2) . . ?
C45 Fe2 C43 68.8(2) . . ?
C46 Fe2 C43 68.7(2) . . ?
C51 Fe2 C43 160.8(3) . . ?
C50 Fe2 C43 158.4(3) . . ?
C52 Fe2 C43 129.5(2) . . ?
C49 Fe2 C43 127.3(3) . . ?
C48 Fe2 C43 115.5(3) . . ?
C44 Fe2 C43 40.9(2) . . ?
C47 Fe2 C43 40.4(2) . . ?
C52 C48 C49 108.5(6) . . ?
C52 C48 Fe2 69.7(4) . . ?
C49 C48 Fe2 69.8(4) . . ?
C48 C49 C50 107.3(6) . . ?
C48 C49 Fe2 69.9(4) . . ?
C50 C49 Fe2 69.4(4) . . ?
C49 C50 C51 108.2(6) . . ?
C49 C50 Fe2 70.0(4) . . ?
C51 C50 Fe2 69.7(4) . . ?
C52 C51 C50 107.4(6) . . ?
C52 C51 Fe2 69.9(4) . . ?
C50 C51 Fe2 69.7(4) . . ?
C48 C52 C51 108.6(6) . . ?
C48 C52 Fe2 70.3(4) . . ?
C51 C52 Fe2 69.8(4) . . ?
C54 C53 C58 119.2(6) . . ?
C54 C53 C44 121.4(5) . . ?
C58 C53 C44 119.2(5) . . ?
C55 C54 C53 121.7(6) . . ?
C54 C55 C56 117.9(6) . . ?
C54 C55 C59 122.8(6) . . ?
C56 C55 C59 119.3(6) . . ?
C57 C56 C55 122.2(6) . . ?
C58 C57 C56 118.7(6) . . ?
C58 C57 C63 120.1(6) . . ?
C56 C57 C63 121.2(6) . . ?
C57 C58 C53 120.3(6) . . ?
C62 C59 C60 110.7(6) . . ?
C62 C59 C55 110.4(6) . . ?
C60 C59 C55 112.5(6) . . ?
C62 C59 C61 108.4(6) . . ?
C60 C59 C61 106.2(6) . . ?
C55 C59 C61 108.4(6) . . ?
C68 C63 C67 114(2) . . ?
C68 C63 C69 112(2) . . ?
C67 C63 C69 103(2) . . ?
C65 C63 C66 108.9(6) . . ?
C65 C63 C64 107.8(6) . . ?
C66 C63 C64 108.2(6) . . ?
C68 C63 C57 108.1(13) . . ?
C67 C63 C57 112.2(13) . . ?
C69 C63 C57 107.4(13) . . ?
C65 C63 C57 114.3(6) . . ?
C66 C63 C57 109.0(6) . . ?
C64 C63 C57 108.5(5) . . ?
C71 C70 C75 118.1(6) . . ?
C71 C70 C47 121.0(5) . . ?
C75 C70 C47 120.6(5) . . ?
C70 C71 C72 121.7(6) . . ?
C71 C72 C73 117.0(6) . . ?
C71 C72 C76 123.2(6) . . ?
C73 C72 C76 119.7(6) . . ?
C74 C73 C72 123.2(6) . . ?
C75 C74 C73 117.4(6) . . ?
C75 C74 C80 123.6(6) . . ?
C73 C74 C80 119.0(6) . . ?
C74 C75 C70 122.5(6) . . ?
C77 C76 C79 106.6(7) . . ?
C77 C76 C72 111.4(6) . . ?
C79 C76 C72 109.0(6) . . ?
C77 C76 C78 110.0(8) . . ?
C79 C76 C78 111.6(8) . . ?
C72 C76 C78 108.2(6) . . ?
C86 C80 C74 118.1(11) . . ?
C81 C80 C74 112.8(7) . . ?
C81 C80 C82 110.6(10) . . ?
C74 C80 C82 108.3(7) . . ?
C86 C80 C84 111.4(16) . . ?
C74 C80 C84 107.7(8) . . ?
C81 C80 C83 110.3(9) . . ?
C74 C80 C83 109.4(6) . . ?
C82 C80 C83 105.1(9) . . ?
C86 C80 C85 109.9(17) . . ?
C74 C80 C85 105.7(9) . . ?
C84 C80 C85 102.8(15) . . ?
C105 B1 C99 102.3(5) . . ?
C105 B1 C87 111.8(5) . . ?
C99 B1 C87 114.2(5) . . ?
C105 B1 C93 113.3(5) . . ?
C99 B1 C93 113.5(5) . . ?
C87 B1 C93 102.1(5) . . ?
C88 C87 C92 113.5(6) . . ?
C88 C87 B1 127.8(6) . . ?
C92 C87 B1 118.4(5) . . ?
F1 C88 C87 121.7(6) . . ?
F1 C88 C89 114.2(6) . . ?
C87 C88 C89 124.2(6) . . ?
F2 C89 C90 119.3(6) . . ?
F2 C89 C88 121.3(7) . . ?
C90 C89 C88 119.5(6) . . ?
F3 C90 C89 120.8(7) . . ?
F3 C90 C91 120.4(7) . . ?
C89 C90 C91 118.8(6) . . ?
F4 C91 C92 121.0(6) . . ?
F4 C91 C90 119.6(6) . . ?
C92 C91 C90 119.4(6) . . ?
F5 C92 C91 115.9(6) . . ?
F5 C92 C87 119.4(5) . . ?
C91 C92 C87 124.7(6) . . ?
C94 C93 C98 112.4(6) . . ?
C94 C93 B1 120.0(5) . . ?
C98 C93 B1 127.4(6) . . ?
F6 C94 C93 118.6(6) . . ?
F6 C94 C95 115.3(6) . . ?
C93 C94 C95 126.2(6) . . ?
F7 C95 C96 120.8(6) . . ?
F7 C95 C94 121.5(6) . . ?
C96 C95 C94 117.7(7) . . ?
F8 C96 C97 120.2(7) . . ?
F8 C96 C95 120.0(7) . . ?
C97 C96 C95 119.7(6) . . ?
F9 C97 C96 119.5(6) . . ?
F9 C97 C98 120.1(7) . . ?
C96 C97 C98 120.3(6) . . ?
F10 C98 C97 115.4(6) . . ?
F10 C98 C93 120.8(6) . . ?
C97 C98 C93 123.7(6) . . ?
C100 C99 C104 112.1(6) . . ?
C100 C99 B1 127.8(6) . . ?
C104 C99 B1 119.8(6) . . ?
F11 C100 C99 120.9(5) . . ?
F11 C100 C101 114.6(6) . . ?
C99 C100 C101 124.5(6) . . ?
F12 C101 C102 120.2(6) . . ?
F12 C101 C100 120.7(6) . . ?
C102 C101 C100 119.1(7) . . ?
F13 C102 C103 120.4(6) . . ?
F13 C102 C101 120.0(7) . . ?
C103 C102 C101 119.5(6) . . ?
F14 C103 C102 120.6(6) . . ?
F14 C103 C104 120.4(6) . . ?
C102 C103 C104 119.0(6) . . ?
C103 C104 F15 116.4(6) . . ?
C103 C104 C99 125.8(6) . . ?
F15 C104 C99 117.8(6) . . ?
C110 C105 C106 112.5(6) . . ?
C110 C105 B1 128.3(5) . . ?
C106 C105 B1 118.7(6) . . ?
F16 C106 C107 116.0(6) . . ?
F16 C106 C105 118.6(6) . . ?
C107 C106 C105 125.4(7) . . ?
F17 C107 C106 120.8(7) . . ?
F17 C107 C108 120.1(6) . . ?
C106 C107 C108 119.1(6) . . ?
F18 C108 C107 121.3(6) . . ?
F18 C108 C109 119.8(7) . . ?
C107 C108 C109 118.9(6) . . ?
F19 C109 C108 120.0(6) . . ?
F19 C109 C110 120.8(6) . . ?
C108 C109 C110 119.2(6) . . ?
F20 C110 C105 121.0(6) . . ?
F20 C110 C109 114.2(6) . . ?
C105 C110 C109 124.7(6) . . ?
C112 C111 C116 116.3(7) . . ?
C112 C111 C117 123.5(8) . . ?
C116 C111 C117 120.2(8) . . ?
C113 C112 C111 124.3(8) . . ?
C112 C113 C114 118.0(8) . . ?
C115 C114 C113 120.2(8) . . ?
C116 C115 C114 120.5(8) . . ?
C115 C116 C111 120.8(8) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O1 1.837(4) . ?
Al1 C43 1.939(6) . ?
Al1 C5 1.944(6) . ?
O1 C3 1.481(7) . ?
O1 C1 1.489(7) . ?
C1 C2 1.502(9) . ?
C3 C4 1.512(9) . ?
C5 C6 1.455(8) . ?
C5 C9 1.463(8) . ?
C5 Fe1 2.118(5) . ?
C6 C7 1.418(7) . ?
C6 C15 1.479(8) . ?
C6 Fe1 2.058(6) . ?
C7 C8 1.410(8) . ?
C7 Fe1 2.029(6) . ?
C8 C9 1.414(8) . ?
C8 Fe1 2.023(6) . ?
C9 C29 1.489(8) . ?
C9 Fe1 2.068(6) . ?
Fe1 C11 2.036(7) . ?
Fe1 C12 2.043(7) . ?
Fe1 C10 2.044(6) . ?
Fe1 C13 2.050(6) . ?
Fe1 C14 2.050(6) . ?
C10 C14 1.409(9) . ?
C10 C11 1.411(8) . ?
C11 C12 1.399(9) . ?
C12 C13 1.414(9) . ?
C13 C14 1.413(9) . ?
C15 C16 1.397(8) . ?
C15 C20 1.402(8) . ?
C16 C17 1.386(8) . ?
C17 C18 1.392(8) . ?
C17 C21 1.522(8) . ?
C18 C19 1.398(8) . ?
C19 C20 1.396(8) . ?
C19 C25 1.522(8) . ?
C21 C23 1.509(9) . ?
C21 C22 1.520(9) . ?
C21 C24 1.536(9) . ?
C25 C26 1.514(9) . ?
C25 C28 1.518(8) . ?
C25 C27 1.557(9) . ?
C29 C34 1.392(8) . ?
C29 C30 1.397(8) . ?
C30 C31 1.386(8) . ?
C31 C32 1.391(8) . ?
C31 C35 1.537(8) . ?
C32 C33 1.398(8) . ?
C33 C34 1.379(8) . ?
C33 C39 1.541(9) . ?
C35 C37 1.498(9) . ?
C35 C38 1.510(9) . ?
C35 C36 1.522(10) . ?
C39 C41 1.485(11) . ?
C39 C42 1.497(8) . ?
C39 C40 1.549(10) . ?
C43 C47 1.452(8) . ?
C43 C44 1.464(8) . ?
C43 Fe2 2.119(6) . ?
C44 C45 1.418(8) . ?
C44 C53 1.481(8) . ?
C44 Fe2 2.064(6) . ?
C45 C46 1.414(8) . ?
C45 Fe2 2.022(6) . ?
C46 C47 1.420(8) . ?
C46 Fe2 2.028(6) . ?
C47 C70 1.475(8) . ?
C47 Fe2 2.081(6) . ?
Fe2 C51 2.048(6) . ?
Fe2 C50 2.048(6) . ?
Fe2 C52 2.049(6) . ?
Fe2 C49 2.056(6) . ?
Fe2 C48 2.057(7) . ?
C48 C52 1.403(9) . ?
C48 C49 1.417(9) . ?
C49 C50 1.423(9) . ?
C50 C51 1.423(8) . ?
C51 C52 1.414(9) . ?
C53 C54 1.388(8) . ?
C53 C58 1.410(8) . ?
C54 C55 1.388(8) . ?
C55 C56 1.396(8) . ?
C55 C59 1.523(8) . ?
C56 C57 1.391(8) . ?
C57 C58 1.390(8) . ?
C57 C63 1.552(8) . ?
C59 C62 1.485(9) . ?
C59 C60 1.510(9) . ?
C59 C61 1.556(10) . ?
C63 C68 1.44(3) . ?
C63 C67 1.48(3) . ?
C63 C69 1.52(3) . ?
C63 C65 1.535(10) . ?
C63 C66 1.536(10) . ?
C63 C64 1.539(10) . ?
C70 C71 1.396(8) . ?
C70 C75 1.405(8) . ?
C71 C72 1.400(8) . ?
C72 C73 1.401(8) . ?
C72 C76 1.533(9) . ?
C73 C74 1.395(8) . ?
C74 C75 1.374(8) . ?
C74 C80 1.544(8) . ?
C76 C77 1.503(9) . ?
C76 C79 1.523(10) . ?
C76 C78 1.534(11) . ?
C80 C86 1.40(2) . ?
C80 C81 1.429(14) . ?
C80 C82 1.549(14) . ?
C80 C84 1.573(18) . ?
C80 C83 1.577(13) . ?
C80 C85 1.62(3) . ?
B1 C105 1.652(9) . ?
B1 C99 1.653(9) . ?
B1 C87 1.660(9) . ?
B1 C93 1.664(9) . ?
C87 C88 1.380(8) . ?
C87 C92 1.384(8) . ?
C88 F1 1.351(7) . ?
C88 C89 1.381(8) . ?
C89 F2 1.348(7) . ?
C89 C90 1.373(9) . ?
C90 F3 1.355(7) . ?
C90 C91 1.378(9) . ?
C91 F4 1.350(7) . ?
C91 C92 1.368(8) . ?
C92 F5 1.360(7) . ?
C93 C94 1.377(8) . ?
C93 C98 1.401(8) . ?
C94 F6 1.363(6) . ?
C94 C95 1.388(9) . ?
C95 F7 1.338(7) . ?
C95 C96 1.369(9) . ?
C96 F8 1.354(7) . ?
C96 C97 1.365(9) . ?
C97 F9 1.359(7) . ?
C97 C98 1.373(8) . ?
C98 F10 1.345(7) . ?
C99 C100 1.382(8) . ?
C99 C104 1.391(8) . ?
C100 F11 1.362(7) . ?
C100 C101 1.389(8) . ?
C101 F12 1.343(7) . ?
C101 C102 1.373(9) . ?
C102 F13 1.343(7) . ?
C102 C103 1.354(9) . ?
C103 F14 1.349(7) . ?
C103 C104 1.370(8) . ?
C104 F15 1.374(7) . ?
C105 C110 1.374(8) . ?
C105 C106 1.395(8) . ?
C106 F16 1.357(7) . ?
C106 C107 1.368(8) . ?
C107 F17 1.339(7) . ?
C107 C108 1.369(9) . ?
C108 F18 1.345(7) . ?
C108 C109 1.381(9) . ?
C109 F19 1.348(7) . ?
C109 C110 1.386(8) . ?
C110 F20 1.364(7) . ?
C111 C112 1.384(10) . ?
C111 C116 1.387(10) . ?
C111 C117 1.474(10) . ?
C112 C113 1.338(10) . ?
C113 C114 1.378(9) . ?
C114 C115 1.375(10) . ?
C115 C116 1.356(9) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C43 Al1 O1 C3 1.8(5) . . . . ?
C5 Al1 O1 C3 -176.6(4) . . . . ?
C43 Al1 O1 C1 -177.8(4) . . . . ?
C5 Al1 O1 C1 3.8(5) . . . . ?
C3 O1 C1 C2 -55.7(7) . . . . ?
Al1 O1 C1 C2 123.9(5) . . . . ?
C1 O1 C3 C4 -56.7(7) . . . . ?
Al1 O1 C3 C4 123.7(5) . . . . ?
C9 C5 C6 C7 0.0(6) . . . . ?
Al1 C5 C6 C7 -170.9(4) . . . . ?
Fe1 C5 C6 C7 58.2(4) . . . . ?
C9 C5 C6 C15 176.0(5) . . . . ?
Al1 C5 C6 C15 5.1(8) . . . . ?
Fe1 C5 C6 C15 -125.9(6) . . . . ?
C9 C5 C6 Fe1 -58.1(4) . . . . ?
Al1 C5 C6 Fe1 131.0(4) . . . . ?
C5 C6 C7 C8 -0.3(7) . . . . ?
C15 C6 C7 C8 -176.3(5) . . . . ?
Fe1 C6 C7 C8 59.8(4) . . . . ?
C5 C6 C7 Fe1 -60.1(4) . . . . ?
C15 C6 C7 Fe1 123.8(6) . . . . ?
C6 C7 C8 C9 0.4(7) . . . . ?
Fe1 C7 C8 C9 61.1(4) . . . . ?
C6 C7 C8 Fe1 -60.7(4) . . . . ?
C7 C8 C9 C5 -0.4(7) . . . . ?
Fe1 C8 C9 C5 59.7(4) . . . . ?
C7 C8 C9 C29 176.7(5) . . . . ?
Fe1 C8 C9 C29 -123.3(5) . . . . ?
C7 C8 C9 Fe1 -60.1(4) . . . . ?
C6 C5 C9 C8 0.2(6) . . . . ?
Al1 C5 C9 C8 169.2(5) . . . . ?
Fe1 C5 C9 C8 -57.7(4) . . . . ?
C6 C5 C9 C29 -176.5(6) . . . . ?
Al1 C5 C9 C29 -7.5(10) . . . . ?
Fe1 C5 C9 C29 125.6(6) . . . . ?
C6 C5 C9 Fe1 57.9(4) . . . . ?
Al1 C5 C9 Fe1 -133.1(5) . . . . ?
C14 C10 C11 C12 0.2(7) . . . . ?
Fe1 C10 C11 C12 -59.9(5) . . . . ?
C14 C10 C11 Fe1 60.1(4) . . . . ?
C10 C11 C12 C13 0.0(7) . . . . ?
Fe1 C11 C12 C13 -59.8(5) . . . . ?
C10 C11 C12 Fe1 59.8(4) . . . . ?
C11 C12 C13 C14 -0.2(7) . . . . ?
Fe1 C12 C13 C14 -59.8(4) . . . . ?
C11 C12 C13 Fe1 59.5(5) . . . . ?
C11 C10 C14 C13 -0.3(7) . . . . ?
Fe1 C10 C14 C13 59.3(4) . . . . ?
C11 C10 C14 Fe1 -59.7(4) . . . . ?
C12 C13 C14 C10 0.3(7) . . . . ?
Fe1 C13 C14 C10 -59.2(4) . . . . ?
C12 C13 C14 Fe1 59.6(4) . . . . ?
C7 C6 C15 C16 -43.6(9) . . . . ?
C5 C6 C15 C16 140.9(6) . . . . ?
Fe1 C6 C15 C16 44.9(8) . . . . ?
C7 C6 C15 C20 130.8(6) . . . . ?
C5 C6 C15 C20 -44.6(9) . . . . ?
Fe1 C6 C15 C20 -140.7(5) . . . . ?
C20 C15 C16 C17 0.0(9) . . . . ?
C6 C15 C16 C17 174.6(6) . . . . ?
C15 C16 C17 C18 1.5(9) . . . . ?
C15 C16 C17 C21 -178.4(6) . . . . ?
C16 C17 C18 C19 -2.8(9) . . . . ?
C21 C17 C18 C19 177.1(6) . . . . ?
C17 C18 C19 C20 2.3(9) . . . . ?
C17 C18 C19 C25 -177.1(6) . . . . ?
C18 C19 C20 C15 -0.5(9) . . . . ?
C25 C19 C20 C15 178.8(6) . . . . ?
C16 C15 C20 C19 -0.6(9) . . . . ?
C6 C15 C20 C19 -175.1(6) . . . . ?
C16 C17 C21 C23 121.2(7) . . . . ?
C18 C17 C21 C23 -58.7(8) . . . . ?
C16 C17 C21 C22 -1.4(9) . . . . ?
C18 C17 C21 C22 178.7(6) . . . . ?
C16 C17 C21 C24 -121.0(7) . . . . ?
C18 C17 C21 C24 59.1(8) . . . . ?
C20 C19 C25 C26 -124.2(7) . . . . ?
C18 C19 C25 C26 55.1(8) . . . . ?
C20 C19 C25 C28 -3.3(9) . . . . ?
C18 C19 C25 C28 175.9(6) . . . . ?
C20 C19 C25 C27 116.5(7) . . . . ?
C18 C19 C25 C27 -64.3(7) . . . . ?
C8 C9 C29 C34 -132.5(6) . . . . ?
C5 C9 C29 C34 43.8(9) . . . . ?
Fe1 C9 C29 C34 141.4(5) . . . . ?
C8 C9 C29 C30 41.5(9) . . . . ?
C5 C9 C29 C30 -142.2(6) . . . . ?
Fe1 C9 C29 C30 -44.6(8) . . . . ?
C34 C29 C30 C31 -2.1(9) . . . . ?
C9 C29 C30 C31 -176.2(6) . . . . ?
C29 C30 C31 C32 1.4(9) . . . . ?
C29 C30 C31 C35 -178.4(6) . . . . ?
C30 C31 C32 C33 1.0(9) . . . . ?
C35 C31 C32 C33 -179.3(6) . . . . ?
C31 C32 C33 C34 -2.5(10) . . . . ?
C31 C32 C33 C39 177.6(6) . . . . ?
C32 C33 C34 C29 1.8(9) . . . . ?
C39 C33 C34 C29 -178.3(6) . . . . ?
C30 C29 C34 C33 0.4(9) . . . . ?
C9 C29 C34 C33 174.5(6) . . . . ?
C30 C31 C35 C37 -56.2(9) . . . . ?
C32 C31 C35 C37 124.1(8) . . . . ?
C30 C31 C35 C38 -179.4(7) . . . . ?
C32 C31 C35 C38 0.9(9) . . . . ?
C30 C31 C35 C36 63.2(8) . . . . ?
C32 C31 C35 C36 -116.5(8) . . . . ?
C34 C33 C39 C41 -109.4(8) . . . . ?
C32 C33 C39 C41 70.5(9) . . . . ?
C34 C33 C39 C42 15.6(10) . . . . ?
C32 C33 C39 C42 -164.5(6) . . . . ?
C34 C33 C39 C40 131.4(7) . . . . ?
C32 C33 C39 C40 -48.7(9) . . . . ?
C47 C43 C44 C45 -0.2(7) . . . . ?
Al1 C43 C44 C45 -171.7(4) . . . . ?
Fe2 C43 C44 C45 58.1(4) . . . . ?
C47 C43 C44 C53 174.5(6) . . . . ?
Al1 C43 C44 C53 2.9(9) . . . . ?
Fe2 C43 C44 C53 -127.2(7) . . . . ?
C47 C43 C44 Fe2 -58.3(4) . . . . ?
Al1 C43 C44 Fe2 130.2(4) . . . . ?
C43 C44 C45 C46 -0.2(7) . . . . ?
C53 C44 C45 C46 -175.2(6) . . . . ?
Fe2 C44 C45 C46 60.0(4) . . . . ?
C43 C44 C45 Fe2 -60.2(4) . . . . ?
C53 C44 C45 Fe2 124.7(6) . . . . ?
C44 C45 C46 C47 0.5(7) . . . . ?
Fe2 C45 C46 C47 61.5(4) . . . . ?
C44 C45 C46 Fe2 -61.0(4) . . . . ?
C45 C46 C47 C43 -0.6(7) . . . . ?
Fe2 C46 C47 C43 59.3(4) . . . . ?
C45 C46 C47 C70 177.4(5) . . . . ?
Fe2 C46 C47 C70 -122.6(6) . . . . ?
C45 C46 C47 Fe2 -60.0(4) . . . . ?
C44 C43 C47 C46 0.5(7) . . . . ?
Al1 C43 C47 C46 170.4(5) . . . . ?
Fe2 C43 C47 C46 -57.3(4) . . . . ?
C44 C43 C47 C70 -177.4(6) . . . . ?
Al1 C43 C47 C70 -7.6(10) . . . . ?
Fe2 C43 C47 C70 124.8(6) . . . . ?
C44 C43 C47 Fe2 57.8(4) . . . . ?
Al1 C43 C47 Fe2 -132.4(5) . . . . ?
C52 C48 C49 C50 -0.4(7) . . . . ?
Fe2 C48 C49 C50 -59.6(4) . . . . ?
C52 C48 C49 Fe2 59.2(4) . . . . ?
C48 C49 C50 C51 0.4(7) . . . . ?
Fe2 C49 C50 C51 -59.4(4) . . . . ?
C48 C49 C50 Fe2 59.9(4) . . . . ?
C49 C50 C51 C52 -0.3(7) . . . . ?
Fe2 C50 C51 C52 -60.0(4) . . . . ?
C49 C50 C51 Fe2 59.6(4) . . . . ?
C49 C48 C52 C51 0.2(7) . . . . ?
Fe2 C48 C52 C51 59.5(5) . . . . ?
C49 C48 C52 Fe2 -59.2(5) . . . . ?
C50 C51 C52 C48 0.0(7) . . . . ?
Fe2 C51 C52 C48 -59.8(4) . . . . ?
C50 C51 C52 Fe2 59.8(4) . . . . ?
C45 C44 C53 C54 130.2(7) . . . . ?
C43 C44 C53 C54 -43.8(10) . . . . ?
Fe2 C44 C53 C54 -141.9(5) . . . . ?
C45 C44 C53 C58 -44.1(9) . . . . ?
C43 C44 C53 C58 141.9(6) . . . . ?
Fe2 C44 C53 C58 43.8(8) . . . . ?
C58 C53 C54 C55 -0.1(10) . . . . ?
C44 C53 C54 C55 -174.4(6) . . . . ?
C53 C54 C55 C56 -0.3(10) . . . . ?
C53 C54 C55 C59 179.1(6) . . . . ?
C54 C55 C56 C57 0.7(10) . . . . ?
C59 C55 C56 C57 -178.8(6) . . . . ?
C55 C56 C57 C58 -0.6(10) . . . . ?
C55 C56 C57 C63 178.3(6) . . . . ?
C56 C57 C58 C53 0.2(10) . . . . ?
C63 C57 C58 C53 -178.7(6) . . . . ?
C54 C53 C58 C57 0.2(10) . . . . ?
C44 C53 C58 C57 174.6(6) . . . . ?
C54 C55 C59 C62 -126.5(7) . . . . ?
C56 C55 C59 C62 52.9(9) . . . . ?
C54 C55 C59 C60 -2.3(10) . . . . ?
C56 C55 C59 C60 177.2(6) . . . . ?
C54 C55 C59 C61 114.9(7) . . . . ?
C56 C55 C59 C61 -65.7(8) . . . . ?
C58 C57 C63 C68 -60.8(18) . . . . ?
C56 C57 C63 C68 120.3(17) . . . . ?
C58 C57 C63 C67 173.0(18) . . . . ?
C56 C57 C63 C67 -5.8(19) . . . . ?
C58 C57 C63 C69 60.3(17) . . . . ?
C56 C57 C63 C69 -118.6(16) . . . . ?
C58 C57 C63 C65 -1.7(9) . . . . ?
C56 C57 C63 C65 179.4(7) . . . . ?
C58 C57 C63 C66 120.4(7) . . . . ?
C56 C57 C63 C66 -58.5(9) . . . . ?
C58 C57 C63 C64 -122.0(7) . . . . ?
C56 C57 C63 C64 59.2(8) . . . . ?
C46 C47 C70 C71 -133.6(6) . . . . ?
C43 C47 C70 C71 44.1(9) . . . . ?
Fe2 C47 C70 C71 140.5(5) . . . . ?
C46 C47 C70 C75 40.4(9) . . . . ?
C43 C47 C70 C75 -141.9(6) . . . . ?
Fe2 C47 C70 C75 -45.4(8) . . . . ?
C75 C70 C71 C72 -0.1(10) . . . . ?
C47 C70 C71 C72 174.1(6) . . . . ?
C70 C71 C72 C73 3.0(10) . . . . ?
C70 C71 C72 C76 178.9(7) . . . . ?
C71 C72 C73 C74 -3.3(10) . . . . ?
C76 C72 C73 C74 -179.3(7) . . . . ?
C72 C73 C74 C75 0.5(10) . . . . ?
C72 C73 C74 C80 179.7(6) . . . . ?
C73 C74 C75 C70 2.6(10) . . . . ?
C80 C74 C75 C70 -176.5(6) . . . . ?
C71 C70 C75 C74 -2.8(9) . . . . ?
C47 C70 C75 C74 -177.0(6) . . . . ?
C71 C72 C76 C77 21.4(10) . . . . ?
C73 C72 C76 C77 -162.8(7) . . . . ?
C71 C72 C76 C79 138.8(7) . . . . ?
C73 C72 C76 C79 -45.4(10) . . . . ?
C71 C72 C76 C78 -99.7(9) . . . . ?
C73 C72 C76 C78 76.1(9) . . . . ?
C75 C74 C80 C86 171.0(19) . . . . ?
C73 C74 C80 C86 -8(2) . . . . ?
C75 C74 C80 C81 -3.3(13) . . . . ?
C73 C74 C80 C81 177.6(10) . . . . ?
C75 C74 C80 C82 119.5(9) . . . . ?
C73 C74 C80 C82 -59.6(10) . . . . ?
C75 C74 C80 C84 -61.7(13) . . . . ?
C73 C74 C80 C84 119.2(12) . . . . ?
C75 C74 C80 C83 -126.5(8) . . . . ?
C73 C74 C80 C83 54.4(9) . . . . ?
C75 C74 C80 C85 47.6(14) . . . . ?
C73 C74 C80 C85 -131.5(13) . . . . ?
C105 B1 C87 C88 -125.2(7) . . . . ?
C99 B1 C87 C88 -9.6(9) . . . . ?
C93 B1 C87 C88 113.3(7) . . . . ?
C105 B1 C87 C92 62.0(7) . . . . ?
C99 B1 C87 C92 177.6(6) . . . . ?
C93 B1 C87 C92 -59.5(7) . . . . ?
C92 C87 C88 F1 179.7(5) . . . . ?
B1 C87 C88 F1 6.6(10) . . . . ?
C92 C87 C88 C89 -1.4(9) . . . . ?
B1 C87 C88 C89 -174.6(6) . . . . ?
F1 C88 C89 F2 0.3(9) . . . . ?
C87 C88 C89 F2 -178.7(6) . . . . ?
F1 C88 C89 C90 -179.0(6) . . . . ?
C87 C88 C89 C90 2.1(10) . . . . ?
F2 C89 C90 F3 -1.8(10) . . . . ?
C88 C89 C90 F3 177.4(6) . . . . ?
F2 C89 C90 C91 178.3(6) . . . . ?
C88 C89 C90 C91 -2.4(10) . . . . ?
F3 C90 C91 F4 1.6(10) . . . . ?
C89 C90 C91 F4 -178.6(6) . . . . ?
F3 C90 C91 C92 -177.6(6) . . . . ?
C89 C90 C91 C92 2.2(10) . . . . ?
F4 C91 C92 F5 0.9(9) . . . . ?
C90 C91 C92 F5 -179.9(6) . . . . ?
F4 C91 C92 C87 179.1(6) . . . . ?
C90 C91 C92 C87 -1.7(10) . . . . ?
C88 C87 C92 F5 179.4(5) . . . . ?
B1 C87 C92 F5 -6.8(8) . . . . ?
C88 C87 C92 C91 1.2(9) . . . . ?
B1 C87 C92 C91 175.1(6) . . . . ?
C105 B1 C93 C94 177.2(5) . . . . ?
C99 B1 C93 C94 61.0(7) . . . . ?
C87 B1 C93 C94 -62.3(7) . . . . ?
C105 B1 C93 C98 -9.4(9) . . . . ?
C99 B1 C93 C98 -125.5(6) . . . . ?
C87 B1 C93 C98 111.1(7) . . . . ?
C98 C93 C94 F6 179.6(5) . . . . ?
B1 C93 C94 F6 -6.0(8) . . . . ?
C98 C93 C94 C95 -1.8(9) . . . . ?
B1 C93 C94 C95 172.6(6) . . . . ?
F6 C94 C95 F7 -3.1(9) . . . . ?
C93 C94 C95 F7 178.3(6) . . . . ?
F6 C94 C95 C96 178.9(5) . . . . ?
C93 C94 C95 C96 0.2(10) . . . . ?
F7 C95 C96 F8 2.9(10) . . . . ?
C94 C95 C96 F8 -179.0(6) . . . . ?
F7 C95 C96 C97 -176.0(6) . . . . ?
C94 C95 C96 C97 2.0(10) . . . . ?
F8 C96 C97 F9 0.6(10) . . . . ?
C95 C96 C97 F9 179.5(6) . . . . ?
F8 C96 C97 C98 178.5(6) . . . . ?
C95 C96 C97 C98 -2.5(10) . . . . ?
F9 C97 C98 F10 0.6(9) . . . . ?
C96 C97 C98 F10 -177.3(6) . . . . ?
F9 C97 C98 C93 178.7(6) . . . . ?
C96 C97 C98 C93 0.8(10) . . . . ?
C94 C93 C98 F10 179.3(5) . . . . ?
B1 C93 C98 F10 5.5(9) . . . . ?
C94 C93 C98 C97 1.2(9) . . . . ?
B1 C93 C98 C97 -172.6(6) . . . . ?
C105 B1 C99 C100 -111.8(7) . . . . ?
C87 B1 C99 C100 127.2(6) . . . . ?
C93 B1 C99 C100 10.7(9) . . . . ?
C105 B1 C99 C104 60.7(7) . . . . ?
C87 B1 C99 C104 -60.3(8) . . . . ?
C93 B1 C99 C104 -176.8(5) . . . . ?
C104 C99 C100 F11 -178.8(5) . . . . ?
B1 C99 C100 F11 -5.8(9) . . . . ?
C104 C99 C100 C101 1.0(9) . . . . ?
B1 C99 C100 C101 174.1(6) . . . . ?
F11 C100 C101 F12 -2.0(8) . . . . ?
C99 C100 C101 F12 178.1(5) . . . . ?
F11 C100 C101 C102 178.7(5) . . . . ?
C99 C100 C101 C102 -1.1(10) . . . . ?
F12 C101 C102 F13 0.9(9) . . . . ?
C100 C101 C102 F13 -179.8(5) . . . . ?
F12 C101 C102 C103 -179.3(6) . . . . ?
C100 C101 C102 C103 0.0(10) . . . . ?
F13 C102 C103 F14 0.6(10) . . . . ?
C101 C102 C103 F14 -179.2(6) . . . . ?
F13 C102 C103 C104 -179.1(6) . . . . ?
C101 C102 C103 C104 1.1(10) . . . . ?
F14 C103 C104 F15 0.2(9) . . . . ?
C102 C103 C104 F15 179.9(5) . . . . ?
F14 C103 C104 C99 179.1(6) . . . . ?
C102 C103 C104 C99 -1.2(10) . . . . ?
C100 C99 C104 C103 0.1(9) . . . . ?
B1 C99 C104 C103 -173.5(6) . . . . ?
C100 C99 C104 F15 179.0(5) . . . . ?
B1 C99 C104 F15 5.4(8) . . . . ?
C99 B1 C105 C110 -109.5(7) . . . . ?
C87 B1 C105 C110 13.1(9) . . . . ?
C93 B1 C105 C110 127.9(6) . . . . ?
C99 B1 C105 C106 62.2(7) . . . . ?
C87 B1 C105 C106 -175.2(5) . . . . ?
C93 B1 C105 C106 -60.4(7) . . . . ?
C110 C105 C106 F16 178.4(5) . . . . ?
B1 C105 C106 F16 5.4(8) . . . . ?
C110 C105 C106 C107 -2.2(9) . . . . ?
B1 C105 C106 C107 -175.2(6) . . . . ?
F16 C106 C107 F17 0.1(9) . . . . ?
C105 C106 C107 F17 -179.3(5) . . . . ?
F16 C106 C107 C108 -179.6(5) . . . . ?
C105 C106 C107 C108 0.9(10) . . . . ?
F17 C107 C108 F18 0.8(9) . . . . ?
C106 C107 C108 F18 -179.4(5) . . . . ?
F17 C107 C108 C109 -179.4(5) . . . . ?
C106 C107 C108 C109 0.3(10) . . . . ?
F18 C108 C109 F19 0.8(9) . . . . ?
C107 C108 C109 F19 -179.0(6) . . . . ?
F18 C108 C109 C110 179.7(5) . . . . ?
C107 C108 C109 C110 -0.1(9) . . . . ?
C106 C105 C110 F20 -178.2(5) . . . . ?
B1 C105 C110 F20 -6.1(9) . . . . ?
C106 C105 C110 C109 2.5(9) . . . . ?
B1 C105 C110 C109 174.6(6) . . . . ?
F19 C109 C110 F20 -2.0(8) . . . . ?
C108 C109 C110 F20 179.1(5) . . . . ?
F19 C109 C110 C105 177.4(5) . . . . ?
C108 C109 C110 C105 -1.5(10) . . . . ?
C116 C111 C112 C113 0.2(11) . . . . ?
C117 C111 C112 C113 177.5(8) . . . . ?
C111 C112 C113 C114 -0.4(12) . . . . ?
C112 C113 C114 C115 0.2(11) . . . . ?
C113 C114 C115 C116 0.0(11) . . . . ?
C114 C115 C116 C111 -0.2(11) . . . . ?
C112 C111 C116 C115 0.1(11) . . . . ?
C117 C111 C116 C115 -177.3(7) . . . . ?
