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#$Date: 2025-03-04 07:12:01 +0200 (Tue, 04 Mar 2025) $
#$Revision: 297961 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/82/7718227.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_7718227
loop_
_publ_author_name
'Anzai, Togo'
'Sugamata, Koh'
'Sasamori, Takahiro'
_publ_section_title
;
 Monomeric tri-coordinated bis(ferrocenyl)haloalumanes.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1360
_journal_page_last               1364
_journal_paper_doi               10.1039/d4dt03233k
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C76 H98 Al Cl Fe2'
_chemical_formula_sum            'C76 H98 Al Cl Fe2'
_chemical_formula_weight         1185.67
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc2lm4lz
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2024-11-11 deposited with the CCDC.	2025-01-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.582(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.6731(12)
_cell_length_b                   22.0774(6)
_cell_length_c                   11.0682(3)
_cell_measurement_reflns_used    14142
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      17.8710
_cell_measurement_theta_min      1.5300
_cell_volume                     6647.1(4)
_computing_cell_refinement
'CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)'
_computing_data_collection       SCXRD
_computing_data_reduction
'CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)'
_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-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'PILATUS3 X CdTe 1M'
_diffrn_measurement_method       'Oscillation Photograph'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.4139
_diffrn_reflns_av_R_equivalents  0.1754
_diffrn_reflns_av_unetI/netI     0.0761
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            146241
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        14.379
_diffrn_reflns_theta_max         15.591
_diffrn_reflns_theta_min         1.530
_diffrn_source                   'synchrotron radiation SPring-8 BL02B1'
_exptl_absorpt_coefficient_mu    0.130
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_description       prism
_exptl_crystal_F_000             2544
_exptl_crystal_size_max          0.010
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.836
_refine_diff_density_min         -0.891
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     805
_refine_ls_number_reflns         15228
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.1349
_refine_ls_R_factor_gt           0.0832
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+21.7338P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1609
_refine_ls_wR_factor_ref         0.1827
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9695
_reflns_number_total             15228
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03233k3.cif
_cod_data_source_block           3a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7718227
_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   0.999
_shelx_estimated_absorpt_t_max   0.999
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.25880(6) 0.49565(6) 0.68429(12) 0.0358(3) Uani 1 1 d . . . . .
Cl1 Cl 0.26657(5) 0.40146(5) 0.72460(11) 0.0453(3) Uani 1 1 d . . . . .
C1 C 0.27536(19) 0.5482(2) 0.8284(4) 0.0369(11) Uani 1 1 d . . . . .
C2 C 0.24672(19) 0.5463(2) 0.9279(4) 0.0387(11) Uani 1 1 d . . . . .
C3 C 0.2675(2) 0.5897(2) 1.0183(4) 0.0439(13) Uani 1 1 d . . . . .
H1 H 0.255573 0.598674 1.091468 0.053 Uiso 1 1 calc R U . . .
C4 C 0.30887(19) 0.6172(2) 0.9817(4) 0.0392(11) Uani 1 1 d . . . . .
H2 H 0.329529 0.646954 1.026721 0.047 Uiso 1 1 calc R U . . .
C5 C 0.31417(18) 0.5923(2) 0.8643(4) 0.0356(11) Uani 1 1 d . . . . .
Fe1 Fe 0.31928(3) 0.52581(3) 0.99744(6) 0.0424(2) Uani 1 1 d . . . . .
C6 C 0.3244(3) 0.4424(3) 1.0856(6) 0.077(2) Uani 1 1 d . . . . .
H3 H 0.298029 0.415807 1.092476 0.092 Uiso 1 1 calc R U . . .
C7 C 0.3429(3) 0.4891(3) 1.1703(5) 0.069(2) Uani 1 1 d . . . . .
H4 H 0.331024 0.499481 1.242804 0.083 Uiso 1 1 calc R U . . .
C8 C 0.3828(2) 0.5175(3) 1.1262(4) 0.0572(17) Uani 1 1 d . . . . .
H5 H 0.402297 0.549815 1.165368 0.069 Uiso 1 1 calc R U . . .
C9 C 0.3885(2) 0.4895(3) 1.0147(4) 0.0604(18) Uani 1 1 d . . . . .
H6 H 0.411913 0.499609 0.965135 0.072 Uiso 1 1 calc R U . . .
C10 C 0.3514(3) 0.4421(3) 0.9906(6) 0.075(2) Uani 1 1 d . . . . .
H7 H 0.346435 0.415467 0.922008 0.090 Uiso 1 1 calc R U . . .
C11 C 0.1991(2) 0.5151(2) 0.9236(4) 0.0404(12) Uani 1 1 d . . . . .
C12 C 0.1940(2) 0.4518(2) 0.9365(5) 0.0466(13) Uani 1 1 d . . . . .
H8 H 0.222505 0.426965 0.948505 0.056 Uiso 1 1 calc R U . . .
C13 C 0.1480(2) 0.4249(2) 0.9319(4) 0.0445(13) Uani 1 1 d . . . . .
C14 C 0.1069(2) 0.4623(2) 0.9136(4) 0.0468(12) Uani 1 1 d . . . . .
H9 H 0.075471 0.444512 0.911912 0.056 Uiso 1 1 calc R U . . .
C15 C 0.1098(2) 0.5252(2) 0.8974(4) 0.0424(12) Uani 1 1 d . . . . .
C16 C 0.1565(2) 0.5501(2) 0.9035(4) 0.0431(12) Uani 1 1 d . . . . .
H10 H 0.159348 0.592596 0.893599 0.052 Uiso 1 1 calc R U . . .
C17 C 0.1431(2) 0.3551(2) 0.9468(5) 0.0488(13) Uani 1 1 d . . . . .
C18 C 0.1884(3) 0.3291(2) 1.0322(5) 0.0633(17) Uani 1 1 d . . . . .
H11 H 0.218039 0.339159 0.999812 0.095 Uiso 1 1 calc R U . . .
H12 H 0.190735 0.346576 1.114490 0.095 Uiso 1 1 calc R U . . .
H13 H 0.185213 0.284990 1.036914 0.095 Uiso 1 1 calc R U . . .
C19 C 0.0971(3) 0.3387(3) 0.9996(6) 0.074(2) Uani 1 1 d . . . . .
H14 H 0.067834 0.354944 0.946058 0.111 Uiso 1 1 calc R U . . .
H15 H 0.094321 0.294515 1.004473 0.111 Uiso 1 1 calc R U . . .
H16 H 0.099842 0.356101 1.082048 0.111 Uiso 1 1 calc R U . . .
C20 C 0.1388(2) 0.3249(2) 0.8190(5) 0.0572(15) Uani 1 1 d . . . . .
H17 H 0.110039 0.341063 0.763492 0.086 Uiso 1 1 calc R U . . .
H18 H 0.168511 0.333440 0.785517 0.086 Uiso 1 1 calc R U . . .
H19 H 0.135188 0.280982 0.827223 0.086 Uiso 1 1 calc R U . . .
C21 C 0.0634(2) 0.5650(3) 0.8779(6) 0.0584(15) Uani 1 1 d . . . . .
C22 C 0.0460(3) 0.5693(3) 1.0021(7) 0.087(2) Uani 1 1 d . . . . .
H20 H 0.071828 0.588183 1.062952 0.131 Uiso 1 1 calc R U . . .
H21 H 0.016093 0.593907 0.992515 0.131 Uiso 1 1 calc R U . . .
H22 H 0.039169 0.528584 1.029786 0.131 Uiso 1 1 calc R U . . .
C23 C 0.0234(3) 0.5357(3) 0.7822(8) 0.089(2) Uani 1 1 d . . . . .
H23 H 0.034681 0.533108 0.703394 0.133 Uiso 1 1 calc R U . . .
H24 H 0.016496 0.494880 0.809473 0.133 Uiso 1 1 calc R U . . .
H25 H -0.006580 0.560203 0.772203 0.133 Uiso 1 1 calc R U . . .
C24 C 0.0728(3) 0.6298(3) 0.8352(8) 0.085(2) Uani 1 1 d . . . . .
H26 H 0.098392 0.649036 0.896061 0.127 Uiso 1 1 calc R U . . .
H27 H 0.083591 0.627973 0.755783 0.127 Uiso 1 1 calc R U . . .
H28 H 0.042418 0.653484 0.826749 0.127 Uiso 1 1 calc R U . . .
C25 C 0.35255(18) 0.6118(2) 0.7943(4) 0.0382(11) Uani 1 1 d . . . . .
C26 C 0.34056(17) 0.6193(2) 0.6658(4) 0.0342(10) Uani 1 1 d . . . . .
H29 H 0.308585 0.608686 0.623963 0.041 Uiso 1 1 calc R U . . .
C27 C 0.37475(17) 0.6423(2) 0.5984(4) 0.0352(10) Uani 1 1 d . . . . .
C28 C 0.42164(18) 0.6562(2) 0.6631(4) 0.0419(12) Uani 1 1 d . . . . .
H30 H 0.445208 0.671562 0.618516 0.050 Uiso 1 1 calc R U . . .
C29 C 0.43567(18) 0.6487(3) 0.7900(4) 0.0453(13) Uani 1 1 d . . . . .
C30 C 0.39997(18) 0.6264(2) 0.8539(4) 0.0444(13) Uani 1 1 d . . . . .
H31 H 0.408407 0.621159 0.940371 0.053 Uiso 1 1 calc R U . . .
C31 C 0.36125(17) 0.6555(2) 0.4596(4) 0.0329(10) Uani 1 1 d . . . . .
C32 C 0.31199(19) 0.6266(2) 0.4006(4) 0.0448(12) Uani 1 1 d . . . . .
H32 H 0.286001 0.641069 0.442724 0.067 Uiso 1 1 calc R U . . .
H33 H 0.304041 0.637870 0.313533 0.067 Uiso 1 1 calc R U . . .
H34 H 0.314525 0.582416 0.407827 0.067 Uiso 1 1 calc R U . . .
C33 C 0.3571(2) 0.7247(2) 0.4437(5) 0.0491(14) Uani 1 1 d . . . . .
H35 H 0.331939 0.740118 0.487384 0.074 Uiso 1 1 calc R U . . .
H36 H 0.388854 0.743416 0.477515 0.074 Uiso 1 1 calc R U . . .
H37 H 0.348041 0.734539 0.356156 0.074 Uiso 1 1 calc R U . . .
C34 C 0.40076(19) 0.6317(2) 0.3910(4) 0.0406(11) Uani 1 1 d . . . . .
H38 H 0.432638 0.649397 0.426806 0.061 Uiso 1 1 calc R U . . .
H39 H 0.402680 0.587450 0.398325 0.061 Uiso 1 1 calc R U . . .
H40 H 0.392196 0.642904 0.304031 0.061 Uiso 1 1 calc R U . . .
C35 C 0.48853(19) 0.6631(3) 0.8568(5) 0.0518(14) Uani 1 1 d . . . . .
C36 C 0.4985(4) 0.7212(4) 0.8378(9) 0.043(3) Uani 0.535(8) 1 d . . P A 1
H41 H 0.532026 0.730585 0.879949 0.064 Uiso 0.535(8) 1 calc R U P A 1
H42 H 0.495840 0.728416 0.749414 0.064 Uiso 0.535(8) 1 calc R U P A 1
H43 H 0.475130 0.747144 0.869980 0.064 Uiso 0.535(8) 1 calc R U P A 1
C37 C 0.5220(4) 0.6133(5) 0.8043(11) 0.052(3) Uani 0.535(8) 1 d . . P A 1
H44 H 0.511482 0.572630 0.823373 0.077 Uiso 0.535(8) 1 calc R U P A 1
H45 H 0.518406 0.617952 0.714999 0.077 Uiso 0.535(8) 1 calc R U P A 1
H46 H 0.556555 0.619209 0.842554 0.077 Uiso 0.535(8) 1 calc R U P A 1
C38 C 0.4940(4) 0.6426(6) 0.9975(9) 0.062(4) Uani 0.535(8) 1 d . . P A 1
H47 H 0.485827 0.599560 1.001160 0.094 Uiso 0.535(8) 1 calc R U P A 1
H48 H 0.527861 0.649337 1.039827 0.094 Uiso 0.535(8) 1 calc R U P A 1
H49 H 0.471510 0.666504 1.037452 0.094 Uiso 0.535(8) 1 calc R U P A 1
C39 C 0.23649(17) 0.51500(19) 0.5113(4) 0.0312(10) Uani 1 1 d . . . . .
C40 C 0.19590(17) 0.55128(18) 0.4448(4) 0.0314(10) Uani 1 1 d . . . . .
C41 C 0.18819(17) 0.53417(19) 0.3170(4) 0.0325(10) Uani 1 1 d . . . . .
H50 H 0.164291 0.551064 0.253306 0.039 Uiso 1 1 calc R U . . .
C42 C 0.22237(19) 0.4877(2) 0.3022(4) 0.0373(11) Uani 1 1 d . . . . .
H51 H 0.225194 0.468391 0.227071 0.045 Uiso 1 1 calc R U . . .
C43 C 0.25190(18) 0.47513(19) 0.4209(4) 0.0358(10) Uani 1 1 d . . . . .
Fe2 Fe 0.17829(3) 0.46096(3) 0.42439(6) 0.03461(17) Uani 1 1 d . . . . .
C44 C 0.1452(2) 0.4197(2) 0.5549(5) 0.0486(13) Uani 1 1 d . . . . .
H52 H 0.152081 0.427453 0.640827 0.058 Uiso 1 1 calc R U . . .
C45 C 0.1098(2) 0.4504(2) 0.4659(5) 0.0512(14) Uani 1 1 d . . . . .
H53 H 0.088891 0.482359 0.482284 0.061 Uiso 1 1 calc R U . . .
C46 C 0.1110(2) 0.4252(2) 0.3488(5) 0.0518(14) Uani 1 1 d . . . . .
H54 H 0.091216 0.437041 0.273052 0.062 Uiso 1 1 calc R U . . .
C47 C 0.1473(2) 0.3788(2) 0.3655(5) 0.0515(14) Uani 1 1 d . . . . .
H55 H 0.155904 0.354205 0.302291 0.062 Uiso 1 1 calc R U . . .
C48 C 0.1683(2) 0.3753(2) 0.4913(5) 0.0487(13) Uani 1 1 d . . . . .
H56 H 0.193452 0.348103 0.527317 0.058 Uiso 1 1 calc R U . . .
C49 C 0.16764(17) 0.60126(18) 0.4904(4) 0.0306(9) Uani 1 1 d . . . . .
C50 C 0.19152(17) 0.64284(18) 0.5770(4) 0.0302(9) Uani 1 1 d . . . . .
H57 H 0.224847 0.636087 0.614104 0.036 Uiso 1 1 calc R U . . .
C51 C 0.16697(17) 0.69442(18) 0.6099(4) 0.0293(9) Uani 1 1 d . . . . .
C52 C 0.11713(17) 0.70089(19) 0.5602(4) 0.0315(10) Uani 1 1 d . . . . .
H58 H 0.099926 0.734733 0.584197 0.038 Uiso 1 1 calc R U . . .
C53 C 0.09142(17) 0.6594(2) 0.4760(4) 0.0339(10) Uani 1 1 d . . . . .
C54 C 0.11800(17) 0.61009(19) 0.4410(4) 0.0320(10) Uani 1 1 d . . . . .
H59 H 0.101720 0.582072 0.382071 0.038 Uiso 1 1 calc R U . . .
C55 C 0.19487(18) 0.7422(2) 0.6991(4) 0.0352(11) Uani 1 1 d . . . . .
C56 C 0.1927(4) 0.7239(3) 0.8304(5) 0.108(4) Uani 1 1 d . . . . .
H60 H 0.206790 0.683372 0.846611 0.162 Uiso 1 1 calc R U . . .
H61 H 0.211576 0.752978 0.887415 0.162 Uiso 1 1 calc R U . . .
H62 H 0.158441 0.723738 0.841809 0.162 Uiso 1 1 calc R U . . .
C57 C 0.1730(2) 0.8048(2) 0.6766(6) 0.0583(16) Uani 1 1 d . . . . .
H63 H 0.174044 0.817352 0.592195 0.087 Uiso 1 1 calc R U . . .
H64 H 0.138771 0.804264 0.688733 0.087 Uiso 1 1 calc R U . . .
H65 H 0.191906 0.833504 0.734339 0.087 Uiso 1 1 calc R U . . .
C58 C 0.2484(2) 0.7467(4) 0.6840(8) 0.099(3) Uani 1 1 d . . . . .
H66 H 0.264012 0.706891 0.697870 0.148 Uiso 1 1 calc R U . . .
H67 H 0.249846 0.760548 0.600599 0.148 Uiso 1 1 calc R U . . .
H68 H 0.265676 0.775722 0.743795 0.148 Uiso 1 1 calc R U . . .
C59 C 0.03662(17) 0.6673(2) 0.4190(4) 0.0373(11) Uani 1 1 d . . . . .
C60 C 0.0113(2) 0.7148(3) 0.4855(6) 0.0660(19) Uani 1 1 d . . . . .
H69 H 0.028763 0.753459 0.485960 0.099 Uiso 1 1 calc R U . . .
H70 H -0.022750 0.719808 0.443024 0.099 Uiso 1 1 calc R U . . .
H71 H 0.011750 0.701661 0.570247 0.099 Uiso 1 1 calc R U . . .
C61 C 0.0090(2) 0.6079(3) 0.4196(7) 0.0702(19) Uani 1 1 d . . . . .
H72 H 0.024764 0.576784 0.377079 0.105 Uiso 1 1 calc R U . . .
H73 H 0.009370 0.595237 0.504619 0.105 Uiso 1 1 calc R U . . .
H74 H -0.025129 0.613384 0.377396 0.105 Uiso 1 1 calc R U . . .
C62 C 0.0326(2) 0.6886(3) 0.2855(5) 0.0672(18) Uani 1 1 d . . . . .
H75 H 0.050364 0.726900 0.283942 0.101 Uiso 1 1 calc R U . . .
H76 H 0.047015 0.657932 0.238667 0.101 Uiso 1 1 calc R U . . .
H77 H -0.002049 0.694465 0.248623 0.101 Uiso 1 1 calc R U . . .
C63 C 0.29432(18) 0.4331(2) 0.4419(4) 0.0329(10) Uani 1 1 d . . . . .
C64 C 0.33852(18) 0.4502(2) 0.5172(4) 0.0353(10) Uani 1 1 d . . . . .
H78 H 0.341296 0.489129 0.554229 0.042 Uiso 1 1 calc R U . . .
C65 C 0.37907(18) 0.4101(2) 0.5389(4) 0.0339(10) Uani 1 1 d . . . . .
C66 C 0.37376(18) 0.3541(2) 0.4809(4) 0.0352(10) Uani 1 1 d . . . . .
H79 H 0.400784 0.326879 0.495016 0.042 Uiso 1 1 calc R U . . .
C67 C 0.33071(18) 0.33584(19) 0.4030(4) 0.0340(10) Uani 1 1 d . . . . .
C68 C 0.29097(18) 0.37582(19) 0.3850(4) 0.0343(10) Uani 1 1 d . . . . .
H80 H 0.261089 0.364172 0.333407 0.041 Uiso 1 1 calc R U . . .
C69 C 0.42787(19) 0.4294(2) 0.6197(4) 0.0394(11) Uani 1 1 d . . . . .
C70 C 0.4322(4) 0.4940(4) 0.6787(10) 0.050(3) Uani 0.547(8) 1 d . . P B 1
H81 H 0.465275 0.499482 0.727247 0.075 Uiso 0.547(8) 1 calc R U P B 1
H82 H 0.426172 0.524676 0.613665 0.075 Uiso 0.547(8) 1 calc R U P B 1
H83 H 0.407851 0.498364 0.732231 0.075 Uiso 0.547(8) 1 calc R U P B 1
C71 C 0.4452(4) 0.3854(5) 0.7316(11) 0.060(3) Uani 0.547(8) 1 d . . P B 1
H84 H 0.476351 0.399894 0.779520 0.089 Uiso 0.547(8) 1 calc R U P B 1
H85 H 0.420226 0.384309 0.783952 0.089 Uiso 0.547(8) 1 calc R U P B 1
H86 H 0.449721 0.344522 0.700786 0.089 Uiso 0.547(8) 1 calc R U P B 1
C72 C 0.4715(4) 0.4281(6) 0.5425(11) 0.067(4) Uani 0.547(8) 1 d . . P B 1
H87 H 0.502258 0.440439 0.595509 0.100 Uiso 0.547(8) 1 calc R U P B 1
H88 H 0.475031 0.386914 0.512088 0.100 Uiso 0.547(8) 1 calc R U P B 1
H89 H 0.463841 0.455995 0.472853 0.100 Uiso 0.547(8) 1 calc R U P B 1
C73 C 0.32754(19) 0.2739(2) 0.3380(5) 0.0410(12) Uani 1 1 d . . . . .
C74 C 0.2763(4) 0.2591(4) 0.2457(8) 0.039(3) Uani 0.502(8) 1 d . . P C 1
H90 H 0.265972 0.294646 0.194251 0.058 Uiso 0.502(8) 1 calc R U P C 1
H91 H 0.281039 0.224689 0.193243 0.058 Uiso 0.502(8) 1 calc R U P C 1
H92 H 0.250978 0.249160 0.293742 0.058 Uiso 0.502(8) 1 calc R U P C 1
C75 C 0.3658(4) 0.2779(4) 0.2375(8) 0.038(3) Uani 0.502(8) 1 d . . P C 1
H93 H 0.358081 0.313951 0.185832 0.058 Uiso 0.502(8) 1 calc R U P C 1
H94 H 0.399795 0.280590 0.282234 0.058 Uiso 0.502(8) 1 calc R U P C 1
H95 H 0.362070 0.241637 0.185713 0.058 Uiso 0.502(8) 1 calc R U P C 1
C76 C 0.3410(4) 0.2194(4) 0.4120(9) 0.037(2) Uani 0.502(8) 1 d . . P C 1
H96 H 0.337207 0.183759 0.358417 0.055 Uiso 0.502(8) 1 calc R U P C 1
H97 H 0.375310 0.222587 0.454256 0.055 Uiso 0.502(8) 1 calc R U P C 1
H98 H 0.319597 0.215496 0.472907 0.055 Uiso 0.502(8) 1 calc R U P C 1
C77 C 0.5161(4) 0.6127(5) 0.9035(11) 0.046(3) Uani 0.465(8) 1 d . . P A 2
H99 H 0.548959 0.625729 0.944114 0.069 Uiso 0.465(8) 1 calc R U P A 2
H100 H 0.499755 0.591867 0.962994 0.069 Uiso 0.465(8) 1 calc R U P A 2
H101 H 0.519107 0.584948 0.836036 0.069 Uiso 0.465(8) 1 calc R U P A 2
C78 C 0.5225(4) 0.7027(6) 0.7729(10) 0.049(3) Uani 0.465(8) 1 d . . P A 2
H102 H 0.504133 0.738640 0.738517 0.074 Uiso 0.465(8) 1 calc R U P A 2
H103 H 0.553296 0.715268 0.825377 0.074 Uiso 0.465(8) 1 calc R U P A 2
H104 H 0.529732 0.677288 0.705871 0.074 Uiso 0.465(8) 1 calc R U P A 2
C79 C 0.4897(4) 0.7137(5) 0.9685(9) 0.043(3) Uani 0.465(8) 1 d . . P A 2
H105 H 0.470398 0.749311 0.936291 0.065 Uiso 0.465(8) 1 calc R U P A 2
H106 H 0.475740 0.695791 1.035371 0.065 Uiso 0.465(8) 1 calc R U P A 2
H107 H 0.523797 0.725937 0.999644 0.065 Uiso 0.465(8) 1 calc R U P A 2
C80 C 0.4133(4) 0.4469(5) 0.7420(9) 0.040(3) Uani 0.453(8) 1 d . . P B 2
H108 H 0.390256 0.480979 0.728985 0.061 Uiso 0.453(8) 1 calc R U P B 2
H109 H 0.397640 0.412240 0.774531 0.061 Uiso 0.453(8) 1 calc R U P B 2
H110 H 0.442749 0.458687 0.800879 0.061 Uiso 0.453(8) 1 calc R U P B 2
C81 C 0.4626(4) 0.3782(6) 0.6325(13) 0.055(4) Uani 0.453(8) 1 d . . P B 2
H111 H 0.449626 0.344753 0.675148 0.083 Uiso 0.453(8) 1 calc R U P B 2
H112 H 0.467018 0.364719 0.550875 0.083 Uiso 0.453(8) 1 calc R U P B 2
H113 H 0.494375 0.391153 0.680076 0.083 Uiso 0.453(8) 1 calc R U P B 2
C82 C 0.4434(5) 0.4833(6) 0.5562(11) 0.054(4) Uani 0.453(8) 1 d . . P B 2
H114 H 0.418382 0.514992 0.551562 0.080 Uiso 0.453(8) 1 calc R U P B 2
H115 H 0.474765 0.498410 0.602141 0.080 Uiso 0.453(8) 1 calc R U P B 2
H116 H 0.447408 0.471975 0.472939 0.080 Uiso 0.453(8) 1 calc R U P B 2
C83 C 0.2829(4) 0.2436(4) 0.3942(9) 0.038(2) Uani 0.498(8) 1 d . . P C 2
H117 H 0.292739 0.239568 0.483487 0.057 Uiso 0.498(8) 1 calc R U P C 2
H118 H 0.253702 0.269498 0.375360 0.057 Uiso 0.498(8) 1 calc R U P C 2
H119 H 0.275318 0.203529 0.357568 0.057 Uiso 0.498(8) 1 calc R U P C 2
C84 C 0.3179(4) 0.2817(4) 0.2140(8) 0.038(3) Uani 0.498(8) 1 d . . P C 2
H120 H 0.315925 0.242139 0.173434 0.058 Uiso 0.498(8) 1 calc R U P C 2
H121 H 0.286504 0.303055 0.190143 0.058 Uiso 0.498(8) 1 calc R U P C 2
H122 H 0.344219 0.305678 0.189117 0.058 Uiso 0.498(8) 1 calc R U P C 2
C85 C 0.3720(4) 0.2339(4) 0.3919(9) 0.038(3) Uani 0.498(8) 1 d . . P C 2
H123 H 0.375133 0.231801 0.481405 0.058 Uiso 0.498(8) 1 calc R U P C 2
H124 H 0.367191 0.193052 0.357132 0.058 Uiso 0.498(8) 1 calc R U P C 2
H125 H 0.402031 0.251454 0.371285 0.058 Uiso 0.498(8) 1 calc R U P C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0001 0.0005 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0196 0.0165 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.0556 0.0532 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.1991 0.3073 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C39 Al1 C1 130.92(19) . . ?
C39 Al1 Cl1 114.94(14) . . ?
C1 Al1 Cl1 114.14(14) . . ?
C5 C1 C2 106.8(4) . . ?
C5 C1 Al1 132.2(3) . . ?
C2 C1 Al1 121.0(4) . . ?
C5 C1 Fe1 68.6(2) . . ?
C2 C1 Fe1 68.2(3) . . ?
Al1 C1 Fe1 126.7(2) . . ?
C3 C2 C1 107.6(4) . . ?
C3 C2 C11 125.2(4) . . ?
C1 C2 C11 126.1(4) . . ?
C3 C2 Fe1 69.3(3) . . ?
C1 C2 Fe1 70.4(3) . . ?
C11 C2 Fe1 135.2(3) . . ?
C4 C3 C2 109.2(4) . . ?
C4 C3 Fe1 69.3(3) . . ?
C2 C3 Fe1 70.1(3) . . ?
C3 C4 C5 108.4(5) . . ?
C3 C4 Fe1 70.2(3) . . ?
C5 C4 Fe1 70.4(3) . . ?
C4 C5 C1 108.1(4) . . ?
C4 C5 C25 124.0(5) . . ?
C1 C5 C25 127.9(4) . . ?
C4 C5 Fe1 68.5(2) . . ?
C1 C5 Fe1 70.7(2) . . ?
C25 C5 Fe1 127.9(3) . . ?
C4 Fe1 C9 120.6(3) . . ?
C4 Fe1 C3 40.56(19) . . ?
C9 Fe1 C3 156.4(2) . . ?
C4 Fe1 C8 103.7(2) . . ?
C9 Fe1 C8 40.3(2) . . ?
C3 Fe1 C8 120.6(2) . . ?
C4 Fe1 C10 160.0(3) . . ?
C9 Fe1 C10 41.4(3) . . ?
C3 Fe1 C10 159.4(3) . . ?
C8 Fe1 C10 68.0(2) . . ?
C4 Fe1 C2 68.9(2) . . ?
C9 Fe1 C2 161.30(19) . . ?
C3 Fe1 C2 40.60(19) . . ?
C8 Fe1 C2 157.9(2) . . ?
C10 Fe1 C2 125.4(2) . . ?
C4 Fe1 C5 41.11(17) . . ?
C9 Fe1 C5 106.5(2) . . ?
C3 Fe1 C5 68.57(18) . . ?
C8 Fe1 C5 119.7(2) . . ?
C10 Fe1 C5 125.8(2) . . ?
C2 Fe1 C5 69.16(19) . . ?
C4 Fe1 C7 118.8(2) . . ?
C9 Fe1 C7 68.3(3) . . ?
C3 Fe1 C7 105.9(2) . . ?
C8 Fe1 C7 40.5(3) . . ?
C10 Fe1 C7 67.5(2) . . ?
C2 Fe1 C7 123.5(3) . . ?
C5 Fe1 C7 154.9(2) . . ?
C4 Fe1 C6 156.0(2) . . ?
C9 Fe1 C6 68.1(3) . . ?
C3 Fe1 C6 123.0(3) . . ?
C8 Fe1 C6 67.6(3) . . ?
C10 Fe1 C6 39.5(3) . . ?
C2 Fe1 C6 110.3(3) . . ?
C5 Fe1 C6 162.7(2) . . ?
C7 Fe1 C6 40.2(2) . . ?
C4 Fe1 C1 68.92(19) . . ?
C9 Fe1 C1 123.63(19) . . ?
C3 Fe1 C1 68.65(18) . . ?
C8 Fe1 C1 157.1(2) . . ?
C10 Fe1 C1 111.3(2) . . ?
C2 Fe1 C1 41.41(17) . . ?
C5 Fe1 C1 40.77(19) . . ?
C7 Fe1 C1 162.0(3) . . ?
C6 Fe1 C1 127.4(2) . . ?
C10 C6 C7 108.7(7) . . ?
C10 C6 Fe1 69.5(3) . . ?
C7 C6 Fe1 69.7(3) . . ?
C6 C7 C8 107.4(6) . . ?
C6 C7 Fe1 70.2(3) . . ?
C8 C7 Fe1 69.3(3) . . ?
C9 C8 C7 108.8(6) . . ?
C9 C8 Fe1 69.6(3) . . ?
C7 C8 Fe1 70.2(3) . . ?
C8 C9 C10 106.7(6) . . ?
C8 C9 Fe1 70.1(3) . . ?
C10 C9 Fe1 69.5(3) . . ?
C6 C10 C9 108.4(5) . . ?
C6 C10 Fe1 71.0(3) . . ?
C9 C10 Fe1 69.0(3) . . ?
C16 C11 C12 117.8(5) . . ?
C16 C11 C2 118.1(4) . . ?
C12 C11 C2 124.1(5) . . ?
C13 C12 C11 121.6(5) . . ?
C14 C13 C12 118.0(5) . . ?
C14 C13 C17 121.1(5) . . ?
C12 C13 C17 120.8(5) . . ?
C13 C14 C15 122.7(5) . . ?
C16 C15 C14 117.3(5) . . ?
C16 C15 C21 121.6(5) . . ?
C14 C15 C21 121.1(5) . . ?
C11 C16 C15 122.6(5) . . ?
C18 C17 C19 108.4(5) . . ?
C18 C17 C20 108.6(5) . . ?
C19 C17 C20 108.4(5) . . ?
C18 C17 C13 110.9(5) . . ?
C19 C17 C13 111.5(4) . . ?
C20 C17 C13 108.9(4) . . ?
C23 C21 C22 109.9(6) . . ?
C23 C21 C15 109.5(5) . . ?
C22 C21 C15 107.4(5) . . ?
C23 C21 C24 108.8(6) . . ?
C22 C21 C24 108.3(6) . . ?
C15 C21 C24 112.8(5) . . ?
C30 C25 C26 118.5(4) . . ?
C30 C25 C5 121.3(4) . . ?
C26 C25 C5 120.1(4) . . ?
C27 C26 C25 121.5(4) . . ?
C28 C27 C26 117.4(4) . . ?
C28 C27 C31 120.1(4) . . ?
C26 C27 C31 122.4(4) . . ?
C27 C28 C29 123.4(5) . . ?
C28 C29 C30 117.1(5) . . ?
C28 C29 C35 121.4(5) . . ?
C30 C29 C35 121.5(4) . . ?
C25 C30 C29 122.1(4) . . ?
C34 C31 C32 107.7(4) . . ?
C34 C31 C33 109.2(4) . . ?
C32 C31 C33 108.8(4) . . ?
C34 C31 C27 111.4(4) . . ?
C32 C31 C27 112.2(4) . . ?
C33 C31 C27 107.5(4) . . ?
C36 C35 C29 109.2(6) . . ?
C77 C35 C29 114.7(7) . . ?
C36 C35 C38 116.0(7) . . ?
C29 C35 C38 108.6(6) . . ?
C36 C35 C37 116.6(7) . . ?
C29 C35 C37 104.1(5) . . ?
C38 C35 C37 101.6(7) . . ?
C77 C35 C79 109.1(7) . . ?
C29 C35 C79 112.5(5) . . ?
C77 C35 C78 107.2(8) . . ?
C29 C35 C78 114.7(5) . . ?
C79 C35 C78 97.1(7) . . ?
C43 C39 C40 106.3(4) . . ?
C43 C39 Al1 117.6(3) . . ?
C40 C39 Al1 133.6(3) . . ?
C43 C39 Fe2 68.7(3) . . ?
C40 C39 Fe2 68.0(3) . . ?
Al1 C39 Fe2 113.9(2) . . ?
C41 C40 C39 108.2(4) . . ?
C41 C40 C49 122.2(4) . . ?
C39 C40 C49 129.5(4) . . ?
C41 C40 Fe2 69.4(2) . . ?
C39 C40 Fe2 70.7(2) . . ?
C49 C40 Fe2 128.7(3) . . ?
C42 C41 C40 108.7(4) . . ?
C42 C41 Fe2 70.3(2) . . ?
C40 C41 Fe2 69.5(2) . . ?
C41 C42 C43 108.1(4) . . ?
C41 C42 Fe2 69.3(3) . . ?
C43 C42 Fe2 69.6(3) . . ?
C42 C43 C39 108.8(4) . . ?
C42 C43 C63 124.3(4) . . ?
C39 C43 C63 126.6(4) . . ?
C42 C43 Fe2 69.6(3) . . ?
C39 C43 Fe2 70.4(3) . . ?
C63 C43 Fe2 131.1(3) . . ?
C45 Fe2 C41 116.6(2) . . ?
C45 Fe2 C46 40.4(2) . . ?
C41 Fe2 C46 105.9(2) . . ?
C45 Fe2 C40 107.3(2) . . ?
C41 Fe2 C40 41.06(16) . . ?
C46 Fe2 C40 126.6(2) . . ?
C45 Fe2 C44 40.7(2) . . ?
C41 Fe2 C44 151.33(19) . . ?
C46 Fe2 C44 68.2(2) . . ?
C40 Fe2 C44 118.61(19) . . ?
C45 Fe2 C47 67.7(2) . . ?
C41 Fe2 C47 127.00(19) . . ?
C46 Fe2 C47 40.4(2) . . ?
C40 Fe2 C47 164.9(2) . . ?
C44 Fe2 C47 67.6(2) . . ?
C45 Fe2 C42 149.6(2) . . ?
C41 Fe2 C42 40.46(16) . . ?
C46 Fe2 C42 116.3(2) . . ?
C40 Fe2 C42 68.79(17) . . ?
C44 Fe2 C42 167.8(2) . . ?
C47 Fe2 C42 107.8(2) . . ?
C45 Fe2 C48 68.0(2) . . ?
C41 Fe2 C48 165.36(19) . . ?
C46 Fe2 C48 67.9(2) . . ?
C40 Fe2 C48 153.20(19) . . ?
C44 Fe2 C48 40.4(2) . . ?
C47 Fe2 C48 39.9(2) . . ?
C42 Fe2 C48 129.00(19) . . ?
C45 Fe2 C43 168.1(2) . . ?
C41 Fe2 C43 68.52(18) . . ?
C46 Fe2 C43 150.8(2) . . ?
C40 Fe2 C43 68.95(17) . . ?
C44 Fe2 C43 130.3(2) . . ?
C47 Fe2 C43 118.8(2) . . ?
C42 Fe2 C43 40.80(17) . . ?
C48 Fe2 C43 110.0(2) . . ?
C45 Fe2 C39 129.0(2) . . ?
C41 Fe2 C39 69.13(17) . . ?
C46 Fe2 C39 166.1(2) . . ?
C40 Fe2 C39 41.31(16) . . ?
C44 Fe2 C39 109.5(2) . . ?
C47 Fe2 C39 152.7(2) . . ?
C42 Fe2 C39 68.94(18) . . ?
C48 Fe2 C39 120.0(2) . . ?
C43 Fe2 C39 40.91(16) . . ?
C48 C44 C45 107.4(5) . . ?
C48 C44 Fe2 70.1(3) . . ?
C45 C44 Fe2 69.1(3) . . ?
C46 C45 C44 108.4(5) . . ?
C46 C45 Fe2 70.1(3) . . ?
C44 C45 Fe2 70.2(3) . . ?
C45 C46 C47 107.4(5) . . ?
C45 C46 Fe2 69.4(3) . . ?
C47 C46 Fe2 70.0(3) . . ?
C48 C47 C46 108.8(5) . . ?
C48 C47 Fe2 70.3(3) . . ?
C46 C47 Fe2 69.5(3) . . ?
C47 C48 C44 108.0(5) . . ?
C47 C48 Fe2 69.8(3) . . ?
C44 C48 Fe2 69.5(3) . . ?
C54 C49 C50 118.9(4) . . ?
C54 C49 C40 120.6(4) . . ?
C50 C49 C40 120.3(4) . . ?
C49 C50 C51 121.2(4) . . ?
C52 C51 C50 118.0(4) . . ?
C52 C51 C55 121.5(4) . . ?
C50 C51 C55 120.5(4) . . ?
C51 C52 C53 122.7(4) . . ?
C52 C53 C54 117.4(4) . . ?
C52 C53 C59 122.6(4) . . ?
C54 C53 C59 119.9(4) . . ?
C49 C54 C53 121.7(4) . . ?
C57 C55 C56 108.3(5) . . ?
C57 C55 C58 106.8(5) . . ?
C56 C55 C58 109.4(6) . . ?
C57 C55 C51 112.3(4) . . ?
C56 C55 C51 109.1(4) . . ?
C58 C55 C51 110.8(4) . . ?
C61 C59 C60 108.4(5) . . ?
C61 C59 C62 108.7(5) . . ?
C60 C59 C62 107.2(5) . . ?
C61 C59 C53 111.1(4) . . ?
C60 C59 C53 112.6(4) . . ?
C62 C59 C53 108.7(4) . . ?
C64 C63 C68 119.2(4) . . ?
C64 C63 C43 120.3(4) . . ?
C68 C63 C43 120.5(4) . . ?
C63 C64 C65 120.8(4) . . ?
C66 C65 C64 117.7(4) . . ?
C66 C65 C69 121.5(4) . . ?
C64 C65 C69 120.8(4) . . ?
C65 C66 C67 123.3(4) . . ?
C68 C67 C66 117.8(4) . . ?
C68 C67 C73 121.3(4) . . ?
C66 C67 C73 121.0(4) . . ?
C67 C68 C63 121.2(5) . . ?
C81 C69 C82 114.8(9) . . ?
C81 C69 C80 112.4(8) . . ?
C82 C69 C80 111.2(7) . . ?
C81 C69 C65 109.4(6) . . ?
C82 C69 C65 104.3(6) . . ?
C80 C69 C65 103.8(5) . . ?
C65 C69 C70 119.1(5) . . ?
C65 C69 C71 113.2(5) . . ?
C70 C69 C71 104.2(6) . . ?
C65 C69 C72 110.6(5) . . ?
C70 C69 C72 103.4(7) . . ?
C71 C69 C72 104.9(7) . . ?
C84 C73 C67 110.1(5) . . ?
C76 C73 C67 118.7(5) . . ?
C84 C73 C85 117.2(7) . . ?
C67 C73 C85 110.8(5) . . ?
C76 C73 C74 106.9(6) . . ?
C67 C73 C74 116.2(5) . . ?
C84 C73 C83 114.6(7) . . ?
C67 C73 C83 99.7(5) . . ?
C85 C73 C83 103.0(6) . . ?
C76 C73 C75 106.7(6) . . ?
C67 C73 C75 106.0(4) . . ?
C74 C73 C75 100.3(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 C39 1.949(4) . ?
Al1 C1 1.958(5) . ?
Al1 Cl1 2.1293(17) . ?
C1 C5 1.450(7) . ?
C1 C2 1.471(6) . ?
C1 Fe1 2.095(4) . ?
C2 C3 1.428(7) . ?
C2 C11 1.480(7) . ?
C2 Fe1 2.064(5) . ?
C3 C4 1.419(7) . ?
C3 Fe1 2.053(5) . ?
C4 C5 1.442(6) . ?
C4 Fe1 2.041(5) . ?
C5 C25 1.488(7) . ?
C5 Fe1 2.066(4) . ?
Fe1 C9 2.053(6) . ?
Fe1 C8 2.058(6) . ?
Fe1 C10 2.059(5) . ?
Fe1 C7 2.071(5) . ?
Fe1 C6 2.077(6) . ?
C6 C10 1.397(10) . ?
C6 C7 1.425(9) . ?
C7 C8 1.430(9) . ?
C8 C9 1.415(7) . ?
C9 C10 1.455(10) . ?
C11 C16 1.392(7) . ?
C11 C12 1.415(7) . ?
C12 C13 1.396(8) . ?
C13 C14 1.391(7) . ?
C13 C17 1.560(7) . ?
C14 C15 1.406(7) . ?
C15 C16 1.393(7) . ?
C15 C21 1.540(7) . ?
C17 C18 1.535(8) . ?
C17 C19 1.539(8) . ?
C17 C20 1.548(7) . ?
C21 C23 1.528(9) . ?
C21 C22 1.539(9) . ?
C21 C24 1.543(8) . ?
C25 C30 1.394(7) . ?
C25 C26 1.409(6) . ?
C26 C27 1.403(6) . ?
C27 C28 1.396(7) . ?
C27 C31 1.541(6) . ?
C28 C29 1.396(6) . ?
C29 C30 1.405(7) . ?
C29 C35 1.546(7) . ?
C31 C34 1.534(6) . ?
C31 C32 1.538(7) . ?
C31 C33 1.539(6) . ?
C35 C36 1.337(10) . ?
C35 C77 1.395(12) . ?
C35 C38 1.602(11) . ?
C35 C37 1.613(12) . ?
C35 C79 1.662(11) . ?
C35 C78 1.682(12) . ?
C39 C43 1.454(6) . ?
C39 C40 1.463(6) . ?
C39 Fe2 2.091(5) . ?
C40 C41 1.441(6) . ?
C40 C49 1.493(6) . ?
C40 Fe2 2.055(4) . ?
C41 C42 1.425(6) . ?
C41 Fe2 2.054(4) . ?
C42 C43 1.442(6) . ?
C42 Fe2 2.067(5) . ?
C43 C63 1.481(6) . ?
C43 Fe2 2.068(5) . ?
Fe2 C45 2.045(5) . ?
Fe2 C46 2.054(6) . ?
Fe2 C44 2.060(5) . ?
Fe2 C47 2.061(5) . ?
Fe2 C48 2.068(5) . ?
C44 C48 1.426(7) . ?
C44 C45 1.427(8) . ?
C45 C46 1.417(8) . ?
C46 C47 1.422(7) . ?
C47 C48 1.409(7) . ?
C49 C54 1.396(6) . ?
C49 C50 1.402(6) . ?
C50 C51 1.408(6) . ?
C51 C52 1.395(6) . ?
C51 C55 1.550(6) . ?
C52 C53 1.403(6) . ?
C53 C54 1.409(6) . ?
C53 C59 1.542(6) . ?
C55 C57 1.513(6) . ?
C55 C56 1.519(7) . ?
C55 C58 1.524(8) . ?
C59 C61 1.519(7) . ?
C59 C60 1.523(7) . ?
C59 C62 1.535(7) . ?
C63 C64 1.400(7) . ?
C63 C68 1.407(6) . ?
C64 C65 1.414(6) . ?
C65 C66 1.388(6) . ?
C65 C69 1.536(7) . ?
C66 C67 1.396(7) . ?
C67 C68 1.396(6) . ?
C67 C73 1.540(6) . ?
C69 C81 1.474(12) . ?
C69 C82 1.485(12) . ?
C69 C80 1.532(11) . ?
C69 C70 1.565(9) . ?
C69 C71 1.578(11) . ?
C69 C72 1.601(11) . ?
C73 C84 1.360(10) . ?
C73 C76 1.465(10) . ?
C73 C85 1.544(10) . ?
C73 C74 1.621(11) . ?
C73 C83 1.626(10) . ?
C73 C75 1.673(10) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 1.7(5) . . . . ?
Al1 C1 C2 C3 -179.7(3) . . . . ?
Fe1 C1 C2 C3 59.6(3) . . . . ?
C5 C1 C2 C11 169.8(4) . . . . ?
Al1 C1 C2 C11 -11.6(6) . . . . ?
Fe1 C1 C2 C11 -132.3(5) . . . . ?
C5 C1 C2 Fe1 -57.9(3) . . . . ?
Al1 C1 C2 Fe1 120.7(3) . . . . ?
C1 C2 C3 C4 -1.9(5) . . . . ?
C11 C2 C3 C4 -170.2(4) . . . . ?
Fe1 C2 C3 C4 58.4(3) . . . . ?
C1 C2 C3 Fe1 -60.3(3) . . . . ?
C11 C2 C3 Fe1 131.5(5) . . . . ?
C2 C3 C4 C5 1.4(5) . . . . ?
Fe1 C3 C4 C5 60.3(3) . . . . ?
C2 C3 C4 Fe1 -58.9(3) . . . . ?
C3 C4 C5 C1 -0.3(5) . . . . ?
Fe1 C4 C5 C1 59.8(3) . . . . ?
C3 C4 C5 C25 177.8(4) . . . . ?
Fe1 C4 C5 C25 -122.0(4) . . . . ?
C3 C4 C5 Fe1 -60.1(3) . . . . ?
C2 C1 C5 C4 -0.9(5) . . . . ?
Al1 C1 C5 C4 -179.2(3) . . . . ?
Fe1 C1 C5 C4 -58.5(3) . . . . ?
C2 C1 C5 C25 -178.9(4) . . . . ?
Al1 C1 C5 C25 2.8(7) . . . . ?
Fe1 C1 C5 C25 123.5(5) . . . . ?
C2 C1 C5 Fe1 57.6(3) . . . . ?
Al1 C1 C5 Fe1 -120.7(4) . . . . ?
C10 C6 C7 C8 -0.7(7) . . . . ?
Fe1 C6 C7 C8 -59.5(4) . . . . ?
C10 C6 C7 Fe1 58.7(4) . . . . ?
C6 C7 C8 C9 0.9(6) . . . . ?
Fe1 C7 C8 C9 -59.1(4) . . . . ?
C6 C7 C8 Fe1 60.0(4) . . . . ?
C7 C8 C9 C10 -0.7(6) . . . . ?
Fe1 C8 C9 C10 -60.2(3) . . . . ?
C7 C8 C9 Fe1 59.5(4) . . . . ?
C7 C6 C10 C9 0.3(6) . . . . ?
Fe1 C6 C10 C9 59.1(4) . . . . ?
C7 C6 C10 Fe1 -58.8(4) . . . . ?
C8 C9 C10 C6 0.3(6) . . . . ?
Fe1 C9 C10 C6 -60.3(4) . . . . ?
C8 C9 C10 Fe1 60.6(4) . . . . ?
C3 C2 C11 C16 64.5(6) . . . . ?
C1 C2 C11 C16 -101.6(5) . . . . ?
Fe1 C2 C11 C16 160.0(4) . . . . ?
C3 C2 C11 C12 -116.7(5) . . . . ?
C1 C2 C11 C12 77.2(6) . . . . ?
Fe1 C2 C11 C12 -21.2(7) . . . . ?
C16 C11 C12 C13 -1.3(7) . . . . ?
C2 C11 C12 C13 179.9(4) . . . . ?
C11 C12 C13 C14 0.3(7) . . . . ?
C11 C12 C13 C17 -179.8(4) . . . . ?
C12 C13 C14 C15 1.2(7) . . . . ?
C17 C13 C14 C15 -178.7(4) . . . . ?
C13 C14 C15 C16 -1.7(7) . . . . ?
C13 C14 C15 C21 -179.7(5) . . . . ?
C12 C11 C16 C15 0.9(7) . . . . ?
C2 C11 C16 C15 179.7(4) . . . . ?
C14 C15 C16 C11 0.6(7) . . . . ?
C21 C15 C16 C11 178.6(5) . . . . ?
C14 C13 C17 C18 -148.3(5) . . . . ?
C12 C13 C17 C18 31.8(6) . . . . ?
C14 C13 C17 C19 -27.3(7) . . . . ?
C12 C13 C17 C19 152.8(5) . . . . ?
C14 C13 C17 C20 92.2(6) . . . . ?
C12 C13 C17 C20 -87.7(6) . . . . ?
C16 C15 C21 C23 135.4(6) . . . . ?
C14 C15 C21 C23 -46.6(7) . . . . ?
C16 C15 C21 C22 -105.2(6) . . . . ?
C14 C15 C21 C22 72.8(6) . . . . ?
C16 C15 C21 C24 14.1(8) . . . . ?
C14 C15 C21 C24 -168.0(5) . . . . ?
C4 C5 C25 C30 37.3(7) . . . . ?
C1 C5 C25 C30 -144.9(5) . . . . ?
Fe1 C5 C25 C30 -50.6(6) . . . . ?
C4 C5 C25 C26 -138.7(5) . . . . ?
C1 C5 C25 C26 39.1(7) . . . . ?
Fe1 C5 C25 C26 133.3(4) . . . . ?
C30 C25 C26 C27 -1.4(7) . . . . ?
C5 C25 C26 C27 174.8(4) . . . . ?
C25 C26 C27 C28 1.3(7) . . . . ?
C25 C26 C27 C31 -175.3(4) . . . . ?
C26 C27 C28 C29 -0.3(7) . . . . ?
C31 C27 C28 C29 176.3(5) . . . . ?
C27 C28 C29 C30 -0.6(8) . . . . ?
C27 C28 C29 C35 178.3(5) . . . . ?
C26 C25 C30 C29 0.4(7) . . . . ?
C5 C25 C30 C29 -175.7(5) . . . . ?
C28 C29 C30 C25 0.5(8) . . . . ?
C35 C29 C30 C25 -178.4(5) . . . . ?
C28 C27 C31 C34 48.5(6) . . . . ?
C26 C27 C31 C34 -135.0(5) . . . . ?
C28 C27 C31 C32 169.4(4) . . . . ?
C26 C27 C31 C32 -14.1(6) . . . . ?
C28 C27 C31 C33 -71.0(6) . . . . ?
C26 C27 C31 C33 105.5(5) . . . . ?
C28 C29 C35 C36 59.0(8) . . . . ?
C30 C29 C35 C36 -122.2(7) . . . . ?
C28 C29 C35 C77 -111.3(8) . . . . ?
C30 C29 C35 C77 67.5(9) . . . . ?
C28 C29 C35 C38 -173.7(7) . . . . ?
C30 C29 C35 C38 5.2(9) . . . . ?
C28 C29 C35 C37 -66.1(8) . . . . ?
C30 C29 C35 C37 112.8(7) . . . . ?
C28 C29 C35 C79 123.3(7) . . . . ?
C30 C29 C35 C79 -57.9(8) . . . . ?
C28 C29 C35 C78 13.5(9) . . . . ?
C30 C29 C35 C78 -167.7(7) . . . . ?
C43 C39 C40 C41 -1.3(5) . . . . ?
Al1 C39 C40 C41 -162.2(4) . . . . ?
Fe2 C39 C40 C41 -59.5(3) . . . . ?
C43 C39 C40 C49 -177.0(4) . . . . ?
Al1 C39 C40 C49 22.1(8) . . . . ?
Fe2 C39 C40 C49 124.8(5) . . . . ?
C43 C39 C40 Fe2 58.3(3) . . . . ?
Al1 C39 C40 Fe2 -102.6(4) . . . . ?
C39 C40 C41 C42 0.8(5) . . . . ?
C49 C40 C41 C42 176.8(4) . . . . ?
Fe2 C40 C41 C42 -59.5(3) . . . . ?
C39 C40 C41 Fe2 60.3(3) . . . . ?
C49 C40 C41 Fe2 -123.6(4) . . . . ?
C40 C41 C42 C43 0.1(5) . . . . ?
Fe2 C41 C42 C43 -59.0(3) . . . . ?
C40 C41 C42 Fe2 59.1(3) . . . . ?
C41 C42 C43 C39 -0.9(5) . . . . ?
Fe2 C42 C43 C39 -59.7(3) . . . . ?
C41 C42 C43 C63 -174.7(4) . . . . ?
Fe2 C42 C43 C63 126.5(5) . . . . ?
C41 C42 C43 Fe2 58.8(3) . . . . ?
C40 C39 C43 C42 1.3(5) . . . . ?
Al1 C39 C43 C42 165.8(3) . . . . ?
Fe2 C39 C43 C42 59.2(3) . . . . ?
C40 C39 C43 C63 175.0(4) . . . . ?
Al1 C39 C43 C63 -20.5(7) . . . . ?
Fe2 C39 C43 C63 -127.2(5) . . . . ?
C40 C39 C43 Fe2 -57.8(3) . . . . ?
Al1 C39 C43 Fe2 106.7(3) . . . . ?
C48 C44 C45 C46 0.1(6) . . . . ?
Fe2 C44 C45 C46 60.0(4) . . . . ?
C48 C44 C45 Fe2 -59.9(4) . . . . ?
C44 C45 C46 C47 0.0(6) . . . . ?
Fe2 C45 C46 C47 60.0(4) . . . . ?
C44 C45 C46 Fe2 -60.0(4) . . . . ?
C45 C46 C47 C48 0.0(6) . . . . ?
Fe2 C46 C47 C48 59.6(4) . . . . ?
C45 C46 C47 Fe2 -59.6(4) . . . . ?
C46 C47 C48 C44 0.1(6) . . . . ?
Fe2 C47 C48 C44 59.2(4) . . . . ?
C46 C47 C48 Fe2 -59.1(4) . . . . ?
C45 C44 C48 C47 -0.1(6) . . . . ?
Fe2 C44 C48 C47 -59.3(4) . . . . ?
C45 C44 C48 Fe2 59.3(4) . . . . ?
C41 C40 C49 C54 37.5(6) . . . . ?
C39 C40 C49 C54 -147.3(5) . . . . ?
Fe2 C40 C49 C54 -50.9(6) . . . . ?
C41 C40 C49 C50 -137.6(4) . . . . ?
C39 C40 C49 C50 37.6(7) . . . . ?
Fe2 C40 C49 C50 133.9(4) . . . . ?
C54 C49 C50 C51 -3.1(6) . . . . ?
C40 C49 C50 C51 172.1(4) . . . . ?
C49 C50 C51 C52 4.3(6) . . . . ?
C49 C50 C51 C55 -175.8(4) . . . . ?
C50 C51 C52 C53 -2.4(6) . . . . ?
C55 C51 C52 C53 177.8(4) . . . . ?
C51 C52 C53 C54 -0.7(6) . . . . ?
C51 C52 C53 C59 -178.7(4) . . . . ?
C50 C49 C54 C53 -0.2(6) . . . . ?
C40 C49 C54 C53 -175.4(4) . . . . ?
C52 C53 C54 C49 2.0(6) . . . . ?
C59 C53 C54 C49 -179.9(4) . . . . ?
C52 C51 C55 C57 -28.4(6) . . . . ?
C50 C51 C55 C57 151.8(4) . . . . ?
C52 C51 C55 C56 91.8(6) . . . . ?
C50 C51 C55 C56 -88.1(6) . . . . ?
C52 C51 C55 C58 -147.8(5) . . . . ?
C50 C51 C55 C58 32.4(6) . . . . ?
C52 C53 C59 C61 -135.6(5) . . . . ?
C54 C53 C59 C61 46.5(6) . . . . ?
C52 C53 C59 C60 -13.8(7) . . . . ?
C54 C53 C59 C60 168.3(5) . . . . ?
C52 C53 C59 C62 104.9(5) . . . . ?
C54 C53 C59 C62 -73.1(6) . . . . ?
C42 C43 C63 C64 133.8(5) . . . . ?
C39 C43 C63 C64 -38.9(7) . . . . ?
Fe2 C43 C63 C64 -134.2(4) . . . . ?
C42 C43 C63 C68 -45.2(7) . . . . ?
C39 C43 C63 C68 142.0(5) . . . . ?
Fe2 C43 C63 C68 46.7(6) . . . . ?
C68 C63 C64 C65 -1.6(6) . . . . ?
C43 C63 C64 C65 179.4(4) . . . . ?
C63 C64 C65 C66 1.3(6) . . . . ?
C63 C64 C65 C69 178.9(4) . . . . ?
C64 C65 C66 C67 0.1(7) . . . . ?
C69 C65 C66 C67 -177.4(4) . . . . ?
C65 C66 C67 C68 -1.2(6) . . . . ?
C65 C66 C67 C73 178.0(4) . . . . ?
C66 C67 C68 C63 1.0(6) . . . . ?
C73 C67 C68 C63 -178.3(4) . . . . ?
C64 C63 C68 C67 0.4(6) . . . . ?
C43 C63 C68 C67 179.5(4) . . . . ?
C66 C65 C69 C81 -5.7(9) . . . . ?
C64 C65 C69 C81 176.8(8) . . . . ?
C66 C65 C69 C82 117.5(7) . . . . ?
C64 C65 C69 C82 -60.0(7) . . . . ?
C66 C65 C69 C80 -125.9(6) . . . . ?
C64 C65 C69 C80 56.6(6) . . . . ?
C66 C65 C69 C70 177.8(6) . . . . ?
C64 C65 C69 C70 0.3(8) . . . . ?
C66 C65 C69 C71 -59.2(7) . . . . ?
C64 C65 C69 C71 123.3(6) . . . . ?
C66 C65 C69 C72 58.2(7) . . . . ?
C64 C65 C69 C72 -119.3(7) . . . . ?
C68 C67 C73 C84 59.6(8) . . . . ?
C66 C67 C73 C84 -119.6(7) . . . . ?
C68 C67 C73 C76 -128.1(7) . . . . ?
C66 C67 C73 C76 52.6(8) . . . . ?
C68 C67 C73 C85 -169.1(6) . . . . ?
C66 C67 C73 C85 11.7(8) . . . . ?
C68 C67 C73 C74 1.6(7) . . . . ?
C66 C67 C73 C74 -177.6(5) . . . . ?
C68 C67 C73 C83 -61.1(6) . . . . ?
C66 C67 C73 C83 119.7(5) . . . . ?
C68 C67 C73 C75 112.0(6) . . . . ?
C66 C67 C73 C75 -67.2(6) . . . . ?
