#------------------------------------------------------------------------------
#$Date: 2025-03-04 07:12:01 +0200 (Tue, 04 Mar 2025) $
#$Revision: 297961 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/82/7718228.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_7718228
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_absolute_configuration ad
_chemical_formula_moiety         'C76 H98 Al Br Fe2, 0.5(C6 H14)'
_chemical_formula_sum            'C79 H105 Al Br Fe2'
_chemical_formula_weight         1273.21
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc2lm4m0
_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                 122.980(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   30.2977(8)
_cell_length_b                   11.2247(2)
_cell_length_c                   24.8238(6)
_cell_measurement_reflns_used    49280
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      28.7710
_cell_measurement_theta_min      1.9560
_cell_volume                     7081.8(4)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Yadokari-XG 2011 (Wakita Nemoto et al., 2011)'
_computing_publication_material  'Yadokari-XG 2011 (Wakita Nemoto et al., 2011)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018/1 (Sheldrick, 2018)'
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.954
_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  0.0309
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            61376
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.702
_diffrn_reflns_theta_min         1.602
_exptl_absorpt_coefficient_mu    1.027
_exptl_absorpt_correction_T_max  0.932
_exptl_absorpt_correction_T_min  0.861
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_description       prism
_exptl_crystal_F_000             2716
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_exptl_crystal_size_rad          0.400
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details
;
 Flack x determined using 6413 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.002(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     824
_refine_ls_number_reflns         17050
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0356P)²+5.6977P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0744
_refine_ls_wR_factor_ref         0.0771
_reflns_Friedel_coverage         0.861
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.907
_reflns_number_gt                15314
_reflns_number_total             17050
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03233k3.cif
_cod_data_source_block           4b
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               7718228
_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   0.861
_shelx_estimated_absorpt_t_max   0.932
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.31917(4) 0.36101(8) 0.29344(5) 0.0258(2) Uani 1 1 d . . . . .
Br1 Br 0.38050(2) 0.24964(3) 0.28881(2) 0.03674(9) Uani 1 1 d . . . . .
C1 C 0.34477(12) 0.5097(3) 0.33649(15) 0.0251(6) Uani 1 1 d . . . . .
C2 C 0.38920(13) 0.5721(3) 0.34382(15) 0.0288(7) Uani 1 1 d . . . . .
H1 H 0.420337 0.535967 0.351045 0.035 Uiso 1 1 calc R U . . .
C3 C 0.37911(15) 0.6959(3) 0.33855(16) 0.0373(9) Uani 1 1 d . . . . .
H2 H 0.402078 0.756761 0.341350 0.045 Uiso 1 1 calc R U . . .
C4 C 0.32903(15) 0.7135(3) 0.32840(15) 0.0344(8) Uani 1 1 d . . . . .
H3 H 0.312389 0.788072 0.323401 0.041 Uiso 1 1 calc R U . . .
C5 C 0.30795(12) 0.6000(3) 0.32700(14) 0.0276(6) Uani 1 1 d . . . . .
H4 H 0.274527 0.586047 0.320725 0.033 Uiso 1 1 calc R U . . .
Fe1 Fe 0.32341(2) 0.61010(4) 0.25561(2) 0.02120(9) Uani 1 1 d . . . . .
C6 C 0.30107(11) 0.7209(3) 0.17911(14) 0.0222(6) Uani 1 1 d . . . . .
H5 H 0.301354 0.805473 0.180491 0.027 Uiso 1 1 calc R U . . .
C7 C 0.25761(11) 0.6470(3) 0.16481(14) 0.0222(6) Uani 1 1 d . . . . .
C8 C 0.27384(12) 0.5259(3) 0.16813(14) 0.0221(6) Uani 1 1 d . . . . .
H6 H 0.253058 0.457054 0.160935 0.027 Uiso 1 1 calc R U . . .
C9 C 0.32713(12) 0.5270(3) 0.18429(14) 0.0237(6) Uani 1 1 d . . . . .
H7 H 0.347672 0.458750 0.189599 0.028 Uiso 1 1 calc R U . . .
C10 C 0.34407(11) 0.6477(3) 0.19102(14) 0.0225(6) Uani 1 1 d . . . . .
C11 C 0.20467(11) 0.6883(3) 0.14606(14) 0.0225(6) Uani 1 1 d . . . . .
C12 C 0.18014(12) 0.7789(3) 0.10080(14) 0.0234(6) Uani 1 1 d . . . . .
H8 H 0.198229 0.815556 0.083712 0.028 Uiso 1 1 calc R U . . .
C13 C 0.12944(12) 0.8168(3) 0.08017(14) 0.0236(6) Uani 1 1 d . . . . .
C14 C 0.10451(11) 0.7622(3) 0.10769(14) 0.0235(6) Uani 1 1 d . . . . .
H9 H 0.070145 0.787748 0.094498 0.028 Uiso 1 1 calc R U . . .
C15 C 0.12802(12) 0.6724(3) 0.15337(14) 0.0237(6) Uani 1 1 d . . . . .
C16 C 0.17839(11) 0.6347(3) 0.17173(14) 0.0238(6) Uani 1 1 d . . . . .
H10 H 0.194938 0.572008 0.202030 0.029 Uiso 1 1 calc R U . . .
C17 C 0.09965(12) 0.9114(3) 0.02789(15) 0.0262(6) Uani 1 1 d . . . . .
C18 C 0.13410(14) 0.9699(3) 0.00735(18) 0.0346(8) Uani 1 1 d . . . . .
H11 H 0.164196 1.009201 0.044455 0.052 Uiso 1 1 calc R U . . .
H12 H 0.113301 1.028936 -0.026254 0.052 Uiso 1 1 calc R U . . .
H13 H 0.146778 0.908738 -0.009242 0.052 Uiso 1 1 calc R U . . .
C19 C 0.07966(15) 1.0104(3) 0.05249(18) 0.0353(8) Uani 1 1 d . . . . .
H14 H 0.057569 0.975238 0.065988 0.053 Uiso 1 1 calc R U . . .
H15 H 0.058966 1.068144 0.018036 0.053 Uiso 1 1 calc R U . . .
H16 H 0.109740 1.050863 0.089088 0.053 Uiso 1 1 calc R U . . .
C20 C 0.05280(13) 0.8511(3) -0.03108(16) 0.0319(7) Uani 1 1 d . . . . .
H17 H 0.065733 0.790941 -0.047864 0.048 Uiso 1 1 calc R U . . .
H18 H 0.032252 0.910997 -0.064271 0.048 Uiso 1 1 calc R U . . .
H19 H 0.030486 0.812719 -0.018776 0.048 Uiso 1 1 calc R U . . .
C21 C 0.10177(12) 0.6208(3) 0.18661(14) 0.0272(6) Uani 1 1 d . . . . .
C22 C 0.04328(14) 0.6522(4) 0.1515(2) 0.0484(11) Uani 1 1 d . . . . .
H20 H 0.027999 0.614320 0.173255 0.073 Uiso 1 1 calc R U . . .
H21 H 0.025082 0.623656 0.107057 0.073 Uiso 1 1 calc R U . . .
H22 H 0.039300 0.738854 0.151587 0.073 Uiso 1 1 calc R U . . .
C23 C 0.1052(2) 0.4848(4) 0.1890(3) 0.0716(16) Uani 1 1 d . . . . .
H23 H 0.142201 0.460457 0.215591 0.107 Uiso 1 1 calc R U . . .
H24 H 0.089563 0.453517 0.145381 0.107 Uiso 1 1 calc R U . . .
H25 H 0.086120 0.453232 0.207465 0.107 Uiso 1 1 calc R U . . .
C24 C 0.12953(19) 0.6728(6) 0.2538(2) 0.0701(17) Uani 1 1 d . . . . .
H26 H 0.167411 0.657720 0.276141 0.105 Uiso 1 1 calc R U . . .
H27 H 0.115864 0.635525 0.277531 0.105 Uiso 1 1 calc R U . . .
H28 H 0.123256 0.758927 0.251053 0.105 Uiso 1 1 calc R U . . .
C25 C 0.39772(11) 0.6869(3) 0.21130(14) 0.0226(6) Uani 1 1 d . . . . .
C26 C 0.43348(11) 0.6052(3) 0.21337(14) 0.0262(6) Uani 1 1 d . . . . .
H29 H 0.422261 0.525922 0.198981 0.031 Uiso 1 1 calc R U . . .
C27 C 0.48515(12) 0.6375(3) 0.23605(14) 0.0265(7) Uani 1 1 d . . . . .
C28 C 0.50025(11) 0.7562(3) 0.25620(14) 0.0269(6) Uani 1 1 d . . . . .
H30 H 0.535206 0.779882 0.271131 0.032 Uiso 1 1 calc R U . . .
C29 C 0.46603(12) 0.8400(3) 0.25510(15) 0.0265(6) Uani 1 1 d . . . . .
C30 C 0.41430(12) 0.8039(3) 0.23163(15) 0.0250(6) Uani 1 1 d . . . . .
H31 H 0.389971 0.860225 0.229478 0.030 Uiso 1 1 calc R U . . .
C31 C 0.52514(13) 0.5495(3) 0.23879(17) 0.0320(7) Uani 1 1 d . . . . .
C32 C 0.57634(14) 0.5531(4) 0.30593(19) 0.0441(9) Uani 1 1 d . . . . .
H32 H 0.590589 0.634226 0.315138 0.066 Uiso 1 1 calc R U . . .
H33 H 0.602079 0.498349 0.307188 0.066 Uiso 1 1 calc R U . . .
H34 H 0.568927 0.529034 0.338186 0.066 Uiso 1 1 calc R U . . .
C33 C 0.50436(15) 0.4208(3) 0.2257(2) 0.0439(9) Uani 1 1 d . . . . .
H35 H 0.532304 0.366344 0.232741 0.066 Uiso 1 1 calc R U . . .
H36 H 0.474329 0.413964 0.181217 0.066 Uiso 1 1 calc R U . . .
H37 H 0.493207 0.400097 0.254941 0.066 Uiso 1 1 calc R U . . .
C34 C 0.53755(16) 0.5851(4) 0.1887(2) 0.0447(10) Uani 1 1 d . . . . .
H38 H 0.551319 0.666678 0.197122 0.067 Uiso 1 1 calc R U . . .
H39 H 0.505352 0.580961 0.145632 0.067 Uiso 1 1 calc R U . . .
H40 H 0.563882 0.530550 0.191263 0.067 Uiso 1 1 calc R U . . .
C35 C 0.48276(13) 0.9678(3) 0.28029(16) 0.0305(7) Uani 1 1 d . . . . .
C36 C 0.44948(16) 1.0577(3) 0.22601(19) 0.0398(8) Uani 1 1 d . . . . .
H41 H 0.456745 1.048466 0.192297 0.060 Uiso 1 1 calc R U . . .
H42 H 0.458446 1.138878 0.243243 0.060 Uiso 1 1 calc R U . . .
H43 H 0.412055 1.042984 0.207953 0.060 Uiso 1 1 calc R U . . .
C37 C 0.47435(15) 0.9877(3) 0.33542(18) 0.0370(8) Uani 1 1 d . . . . .
H44 H 0.437048 0.976896 0.319369 0.056 Uiso 1 1 calc R U . . .
H45 H 0.485215 1.068704 0.352231 0.056 Uiso 1 1 calc R U . . .
H46 H 0.495426 0.930043 0.369767 0.056 Uiso 1 1 calc R U . . .
C38 C 0.54127(14) 0.9901(4) 0.3064(2) 0.0420(9) Uani 1 1 d . . . . .
H47 H 0.563126 0.937938 0.343299 0.063 Uiso 1 1 calc R U . . .
H48 H 0.549979 1.073454 0.319730 0.063 Uiso 1 1 calc R U . . .
H49 H 0.547906 0.972966 0.272669 0.063 Uiso 1 1 calc R U . . .
C39 C 0.25121(12) 0.2942(3) 0.26769(14) 0.0226(6) Uani 1 1 d . . . . .
C40 C 0.23595(12) 0.2850(3) 0.31389(15) 0.0225(6) Uani 1 1 d . . . . .
C41 C 0.18425(12) 0.2359(3) 0.28287(14) 0.0252(6) Uani 1 1 d . . . . .
H50 H 0.165207 0.220134 0.302370 0.030 Uiso 1 1 calc R U . . .
C42 C 0.16630(12) 0.2147(3) 0.21738(15) 0.0256(6) Uani 1 1 d . . . . .
H51 H 0.132988 0.182799 0.185603 0.031 Uiso 1 1 calc R U . . .
C43 C 0.20687(11) 0.2496(3) 0.20744(13) 0.0223(6) Uani 1 1 d . . . . .
Fe2 Fe 0.23379(2) 0.12009(4) 0.27651(2) 0.02336(9) Uani 1 1 d . . . . .
C44 C 0.30008(15) 0.0199(3) 0.3103(2) 0.0386(8) Uani 1 1 d . . . . .
H52 H 0.333810 0.049141 0.322916 0.046 Uiso 1 1 calc R U . . .
C45 C 0.28068(15) 0.0064(3) 0.35068(17) 0.0361(8) Uani 1 1 d . . . . .
H53 H 0.298993 0.025418 0.395076 0.043 Uiso 1 1 calc R U . . .
C46 C 0.22915(16) -0.0405(3) 0.31287(18) 0.0347(8) Uani 1 1 d . . . . .
H54 H 0.206866 -0.058883 0.327645 0.042 Uiso 1 1 calc R U . . .
C47 C 0.21643(16) -0.0555(3) 0.24949(17) 0.0370(8) Uani 1 1 d . . . . .
H55 H 0.184214 -0.085346 0.214131 0.044 Uiso 1 1 calc R U . . .
C48 C 0.26033(16) -0.0180(3) 0.24828(18) 0.0382(8) Uani 1 1 d . . . . .
H56 H 0.262696 -0.018218 0.211654 0.046 Uiso 1 1 calc R U . . .
C49 C 0.26839(12) 0.3308(3) 0.38050(14) 0.0238(6) Uani 1 1 d . . . . .
C50 C 0.32170(13) 0.3006(3) 0.42005(15) 0.0258(6) Uani 1 1 d . . . . .
H57 H 0.336015 0.243385 0.405485 0.031 Uiso 1 1 calc R U . . .
C51 C 0.35428(13) 0.3526(3) 0.48031(15) 0.0266(6) Uani 1 1 d . . . . .
C52 C 0.33119(13) 0.4363(3) 0.50011(15) 0.0279(7) Uani 1 1 d . . . . .
H58 H 0.352707 0.472928 0.540948 0.034 Uiso 1 1 calc R U . . .
C53 C 0.27808(13) 0.4676(3) 0.46232(15) 0.0261(6) Uani 1 1 d . . . . .
C54 C 0.24714(12) 0.4131(3) 0.40214(14) 0.0240(6) Uani 1 1 d . . . . .
H59 H 0.210863 0.432759 0.375535 0.029 Uiso 1 1 calc R U . . .
C55 C 0.41293(14) 0.3235(3) 0.52379(17) 0.0336(7) Uani 1 1 d . . . . .
C56 C 0.43039(15) 0.2278(4) 0.49492(19) 0.0495(11) Uani 1 1 d . . . . .
H60 H 0.411631 0.153317 0.489867 0.074 Uiso 1 1 calc R U . . .
H61 H 0.468354 0.214590 0.523587 0.074 Uiso 1 1 calc R U . . .
H62 H 0.422321 0.254498 0.452889 0.074 Uiso 1 1 calc R U . . .
C57 C 0.42464(15) 0.2766(4) 0.58852(17) 0.0441(9) Uani 1 1 d . . . . .
H63 H 0.412617 0.334872 0.607245 0.066 Uiso 1 1 calc R U . . .
H64 H 0.462596 0.264130 0.617769 0.066 Uiso 1 1 calc R U . . .
H65 H 0.406162 0.200983 0.581810 0.066 Uiso 1 1 calc R U . . .
C58 C 0.44514(16) 0.4377(4) 0.5349(2) 0.0479(10) Uani 1 1 d . . . . .
H66 H 0.436848 0.468957 0.493530 0.072 Uiso 1 1 calc R U . . .
H67 H 0.482770 0.419263 0.561994 0.072 Uiso 1 1 calc R U . . .
H68 H 0.436265 0.497583 0.556295 0.072 Uiso 1 1 calc R U . . .
C59 C 0.25331(14) 0.5622(3) 0.48312(16) 0.0319(7) Uani 1 1 d . . . . .
C60 C 0.23652(18) 0.6694(3) 0.43806(19) 0.0460(10) Uani 1 1 d . . . . .
H69 H 0.267152 0.701407 0.439276 0.069 Uiso 1 1 calc R U . . .
H70 H 0.221842 0.731085 0.451880 0.069 Uiso 1 1 calc R U . . .
H71 H 0.209821 0.644534 0.394165 0.069 Uiso 1 1 calc R U . . .
C61 C 0.20495(16) 0.5096(4) 0.4793(2) 0.0473(10) Uani 1 1 d . . . . .
H72 H 0.189036 0.570298 0.492008 0.071 Uiso 1 1 calc R U . . .
H73 H 0.215666 0.441139 0.508336 0.071 Uiso 1 1 calc R U . . .
H74 H 0.179254 0.483869 0.435226 0.071 Uiso 1 1 calc R U . . .
C62 C 0.29159(15) 0.6061(4) 0.55190(16) 0.0473(10) Uani 1 1 d . . . . .
H75 H 0.321860 0.644457 0.554777 0.071 Uiso 1 1 calc R U . . .
H76 H 0.303703 0.538241 0.581493 0.071 Uiso 1 1 calc R U . . .
H77 H 0.273709 0.663531 0.563424 0.071 Uiso 1 1 calc R U . . .
C63 C 0.19996(11) 0.2536(3) 0.14337(13) 0.0223(5) Uani 1 1 d . . . . .
C64 C 0.23775(12) 0.2118(3) 0.13261(14) 0.0236(6) Uani 1 1 d . . . . .
H78 H 0.269249 0.177388 0.167050 0.028 Uiso 1 1 calc R U . . .
C65 C 0.22999(12) 0.2197(3) 0.07157(15) 0.0258(6) Uani 1 1 d . . . . .
C66 C 0.18408(12) 0.2748(3) 0.02258(15) 0.0264(7) Uani 1 1 d . . . . .
H79 H 0.178833 0.282783 -0.018624 0.032 Uiso 1 1 calc R U . . .
C67 C 0.14554(12) 0.3188(3) 0.03211(15) 0.0264(6) Uani 1 1 d . . . . .
C68 C 0.15440(12) 0.3066(3) 0.09306(14) 0.0237(6) Uani 1 1 d . . . . .
H80 H 0.128677 0.335133 0.100559 0.028 Uiso 1 1 calc R U . . .
C69 C 0.27100(14) 0.1676(3) 0.05976(16) 0.0308(7) Uani 1 1 d . . . . .
C70 C 0.24986(18) 0.1599(5) -0.01235(19) 0.0599(14) Uani 1 1 d . . . . .
H81 H 0.276959 0.125805 -0.017835 0.090 Uiso 1 1 calc R U . . .
H82 H 0.240669 0.239861 -0.031183 0.090 Uiso 1 1 calc R U . . .
H83 H 0.218511 0.109071 -0.033908 0.090 Uiso 1 1 calc R U . . .
C71 C 0.28688(15) 0.0425(3) 0.0883(2) 0.0402(9) Uani 1 1 d . . . . .
H84 H 0.311668 0.008537 0.078754 0.060 Uiso 1 1 calc R U . . .
H85 H 0.255519 -0.008119 0.069637 0.060 Uiso 1 1 calc R U . . .
H86 H 0.303635 0.046732 0.134982 0.060 Uiso 1 1 calc R U . . .
C72 C 0.32010(15) 0.2474(4) 0.0928(2) 0.0443(9) Uani 1 1 d . . . . .
H87 H 0.335515 0.247753 0.139234 0.066 Uiso 1 1 calc R U . . .
H88 H 0.310204 0.328775 0.076132 0.066 Uiso 1 1 calc R U . . .
H89 H 0.345910 0.216605 0.084136 0.066 Uiso 1 1 calc R U . . .
C73 C 0.09623(13) 0.3829(3) -0.02159(15) 0.0299(7) Uani 1 1 d . . . . .
C74 C 0.0480(3) 0.3427(10) -0.0240(5) 0.049(2) Uani 0.560(14) 1 d . U P A 1
H90 H 0.044218 0.256157 -0.030179 0.074 Uiso 0.560(14) 1 calc R U P A 1
H91 H 0.051304 0.363405 0.016383 0.074 Uiso 0.560(14) 1 calc R U P A 1
H92 H 0.016977 0.382145 -0.059800 0.074 Uiso 0.560(14) 1 calc R U P A 1
C75 C 0.1056(5) 0.5127(12) -0.0124(5) 0.048(3) Uani 0.560(14) 1 d . U P A 1
H93 H 0.137627 0.532606 -0.011245 0.071 Uiso 0.560(14) 1 calc R U P A 1
H94 H 0.075609 0.555164 -0.047953 0.071 Uiso 0.560(14) 1 calc R U P A 1
H95 H 0.109936 0.536424 0.028231 0.071 Uiso 0.560(14) 1 calc R U P A 1
C76 C 0.0856(4) 0.3478(9) -0.0901(4) 0.042(2) Uani 0.560(14) 1 d . U P A 1
H96 H 0.079293 0.261907 -0.096945 0.062 Uiso 0.560(14) 1 calc R U P A 1
H97 H 0.054699 0.391046 -0.123880 0.062 Uiso 0.560(14) 1 calc R U P A 1
H98 H 0.116345 0.369085 -0.091520 0.062 Uiso 0.560(14) 1 calc R U P A 1
C77 C 0.0547(4) 0.4079(14) -0.0013(6) 0.045(2) Uani 0.440(14) 1 d . U P A 2
H99 H 0.071949 0.453235 0.038941 0.068 Uiso 0.440(14) 1 calc R U P A 2
H100 H 0.024893 0.453813 -0.035158 0.068 Uiso 0.440(14) 1 calc R U P A 2
H101 H 0.041949 0.331940 0.004709 0.068 Uiso 0.440(14) 1 calc R U P A 2
C78 C 0.1109(6) 0.5106(15) -0.0310(7) 0.039(3) Uani 0.440(14) 1 d . U P A 2
H102 H 0.128913 0.552968 0.010148 0.058 Uiso 0.440(14) 1 calc R U P A 2
H103 H 0.134142 0.505517 -0.046934 0.058 Uiso 0.440(14) 1 calc R U P A 2
H104 H 0.078773 0.553851 -0.062160 0.058 Uiso 0.440(14) 1 calc R U P A 2
C79 C 0.0694(5) 0.3161(10) -0.0809(5) 0.044(3) Uani 0.440(14) 1 d . U P A 2
H105 H 0.038351 0.360421 -0.113588 0.066 Uiso 0.440(14) 1 calc R U P A 2
H106 H 0.093245 0.303874 -0.095656 0.066 Uiso 0.440(14) 1 calc R U P A 2
H107 H 0.058504 0.238632 -0.073786 0.066 Uiso 0.440(14) 1 calc R U P A 2
C80 C 0.4007(7) 0.836(2) 0.5001(9) 0.083(6) Uani 0.5 1 d . . P B -1
H108 H 0.380856 0.778636 0.508624 0.125 Uiso 0.5 1 calc R U P B -1
H109 H 0.411759 0.902834 0.530228 0.125 Uiso 0.5 1 calc R U P B -1
H110 H 0.378377 0.865783 0.456018 0.125 Uiso 0.5 1 calc R U P B -1
C81 C 0.4497(5) 0.7746(10) 0.5087(5) 0.048(2) Uani 0.5 1 d . . P B -1
H111 H 0.472018 0.743512 0.552994 0.057 Uiso 0.5 1 calc R U P B -1
H112 H 0.438585 0.706405 0.478672 0.057 Uiso 0.5 1 calc R U P B -1
C82 C 0.4812(4) 0.8615(10) 0.4957(5) 0.058(3) Uani 0.5 1 d . . P B -1
H113 H 0.497725 0.922859 0.529828 0.070 Uiso 0.5 1 calc R U P B -1
H114 H 0.458220 0.901532 0.453841 0.070 Uiso 0.5 1 calc R U P B -1
C83 C 0.5265(5) 0.7807(13) 0.4952(5) 0.064(4) Uani 0.5 1 d . . P B -1
H115 H 0.539432 0.719450 0.529260 0.077 Uiso 0.5 1 calc R U P B -1
H116 H 0.509887 0.738628 0.453511 0.077 Uiso 0.5 1 calc R U P B -1
C84 C 0.5727(6) 0.8497(12) 0.5052(5) 0.066(3) Uani 0.5 1 d D . P B -1
H117 H 0.559589 0.918623 0.475531 0.079 Uiso 0.5 1 calc R U P B -1
H118 H 0.592685 0.881365 0.549603 0.079 Uiso 0.5 1 calc R U P B -1
C85 C 0.6087(8) 0.7799(14) 0.4949(10) 0.072(4) Uani 0.5 1 d D . P B -1
H119 H 0.637784 0.830695 0.502324 0.107 Uiso 0.5 1 calc R U P B -1
H120 H 0.622667 0.712610 0.524922 0.107 Uiso 0.5 1 calc R U P B -1
H121 H 0.589525 0.749919 0.450749 0.107 Uiso 0.5 1 calc R U P B -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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
C1 Al1 C39 123.91(14) . . ?
C1 Al1 Br1 114.33(11) . . ?
C39 Al1 Br1 121.01(10) . . ?
C1 Al1 Fe1 43.86(9) . . ?
C39 Al1 Fe1 118.62(10) . . ?
Br1 Al1 Fe1 108.72(4) . . ?
C5 C1 C2 105.6(3) . . ?
C5 C1 Al1 119.1(2) . . ?
C2 C1 Al1 124.4(2) . . ?
C5 C1 Fe1 69.57(17) . . ?
C2 C1 Fe1 68.61(18) . . ?
Al1 C1 Fe1 96.65(13) . . ?
C3 C2 C1 109.1(3) . . ?
C3 C2 Fe1 70.2(2) . . ?
C1 C2 Fe1 70.56(17) . . ?
C3 C2 H1 125.5 . . ?
C1 C2 H1 125.5 . . ?
Fe1 C2 H1 125.4 . . ?
C4 C3 C2 108.1(3) . . ?
C4 C3 Fe1 70.73(19) . . ?
C2 C3 Fe1 69.54(19) . . ?
C4 C3 H2 125.9 . . ?
C2 C3 H2 125.9 . . ?
Fe1 C3 H2 125.4 . . ?
C3 C4 C5 107.8(3) . . ?
C3 C4 Fe1 69.37(19) . . ?
C5 C4 Fe1 69.73(18) . . ?
C3 C4 H3 126.1 . . ?
C5 C4 H3 126.1 . . ?
Fe1 C4 H3 126.4 . . ?
C4 C5 C1 109.4(3) . . ?
C4 C5 Fe1 70.26(18) . . ?
C1 C5 Fe1 70.10(17) . . ?
C4 C5 H4 125.3 . . ?
C1 C5 H4 125.3 . . ?
Fe1 C5 H4 125.9 . . ?
C2 Fe1 C6 138.93(12) . . ?
C2 Fe1 C3 40.27(15) . . ?
C6 Fe1 C3 108.66(13) . . ?
C2 Fe1 C10 110.11(13) . . ?
C6 Fe1 C10 40.67(12) . . ?
C3 Fe1 C10 104.60(13) . . ?
C2 Fe1 C9 110.38(13) . . ?
C6 Fe1 C9 67.87(12) . . ?
C3 Fe1 C9 132.38(14) . . ?
C10 Fe1 C9 40.54(12) . . ?
C2 Fe1 C5 67.37(13) . . ?
C6 Fe1 C5 135.39(13) . . ?
C3 Fe1 C5 67.25(14) . . ?
C10 Fe1 C5 170.40(13) . . ?
C9 Fe1 C5 148.92(13) . . ?
C2 Fe1 C1 40.83(12) . . ?
C6 Fe1 C1 175.25(13) . . ?
C3 Fe1 C1 68.42(13) . . ?
C10 Fe1 C1 142.99(12) . . ?
C9 Fe1 C1 116.88(13) . . ?
C5 Fe1 C1 40.34(13) . . ?
C2 Fe1 C4 67.34(14) . . ?
C6 Fe1 C4 107.24(13) . . ?
C3 Fe1 C4 39.90(15) . . ?
C10 Fe1 C4 130.42(13) . . ?
C9 Fe1 C4 170.31(14) . . ?
C5 Fe1 C4 40.01(14) . . ?
C1 Fe1 C4 68.08(12) . . ?
C2 Fe1 C8 138.75(13) . . ?
C6 Fe1 C8 67.78(12) . . ?
C3 Fe1 C8 172.66(14) . . ?
C10 Fe1 C8 68.42(11) . . ?
C9 Fe1 C8 40.65(11) . . ?
C5 Fe1 C8 119.91(12) . . ?
C1 Fe1 C8 115.56(12) . . ?
C4 Fe1 C8 146.60(14) . . ?
C2 Fe1 C7 178.44(13) . . ?
C6 Fe1 C7 40.40(11) . . ?
C3 Fe1 C7 140.40(14) . . ?
C10 Fe1 C7 68.51(12) . . ?
C9 Fe1 C7 68.12(12) . . ?
C5 Fe1 C7 114.12(12) . . ?
C1 Fe1 C7 140.01(12) . . ?
C4 Fe1 C7 114.06(13) . . ?
C8 Fe1 C7 40.32(12) . . ?
C2 Fe1 Al1 69.59(10) . . ?
C6 Fe1 Al1 144.35(9) . . ?
C3 Fe1 Al1 106.09(11) . . ?
C10 Fe1 Al1 121.51(9) . . ?
C9 Fe1 Al1 82.98(9) . . ?
C5 Fe1 Al1 66.97(10) . . ?
C1 Fe1 Al1 39.49(9) . . ?
C4 Fe1 Al1 104.35(10) . . ?
C8 Fe1 Al1 76.78(9) . . ?
C7 Fe1 Al1 110.40(8) . . ?
C7 C6 C10 109.4(3) . . ?
C7 C6 Fe1 70.93(16) . . ?
C10 C6 Fe1 69.87(16) . . ?
C7 C6 H5 125.3 . . ?
C10 C6 H5 125.3 . . ?
Fe1 C6 H5 125.5 . . ?
C6 C7 C8 107.2(3) . . ?
C6 C7 C11 126.3(3) . . ?
C8 C7 C11 126.4(3) . . ?
C6 C7 Fe1 68.68(16) . . ?
C8 C7 Fe1 69.66(17) . . ?
C11 C7 Fe1 129.6(2) . . ?
C7 C8 C9 107.8(3) . . ?
C7 C8 Fe1 70.03(17) . . ?
C9 C8 Fe1 68.95(17) . . ?
C7 C8 H6 126.1 . . ?
C9 C8 H6 126.1 . . ?
Fe1 C8 H6 126.5 . . ?
C10 C9 C8 108.6(3) . . ?
C10 C9 Fe1 69.72(17) . . ?
C8 C9 Fe1 70.40(17) . . ?
C10 C9 H7 125.7 . . ?
C8 C9 H7 125.7 . . ?
Fe1 C9 H7 125.8 . . ?
C9 C10 C6 107.0(3) . . ?
C9 C10 C25 125.4(3) . . ?
C6 C10 C25 127.4(3) . . ?
C9 C10 Fe1 69.74(17) . . ?
C6 C10 Fe1 69.46(16) . . ?
C25 C10 Fe1 122.6(2) . . ?
C12 C11 C16 119.7(3) . . ?
C12 C11 C7 119.5(3) . . ?
C16 C11 C7 120.7(3) . . ?
C11 C12 C13 121.1(3) . . ?
C11 C12 H8 119.5 . . ?
C13 C12 H8 119.5 . . ?
C12 C13 C14 117.7(3) . . ?
C12 C13 C17 123.0(3) . . ?
C14 C13 C17 119.3(3) . . ?
C15 C14 C13 122.8(3) . . ?
C15 C14 H9 118.6 . . ?
C13 C14 H9 118.6 . . ?
C14 C15 C16 117.9(3) . . ?
C14 C15 C21 121.8(3) . . ?
C16 C15 C21 120.2(3) . . ?
C11 C16 C15 120.8(3) . . ?
C11 C16 H10 119.6 . . ?
C15 C16 H10 119.6 . . ?
C13 C17 C20 108.3(3) . . ?
C13 C17 C18 112.5(3) . . ?
C20 C17 C18 108.3(3) . . ?
C13 C17 C19 109.9(3) . . ?
C20 C17 C19 109.7(3) . . ?
C18 C17 C19 107.9(3) . . ?
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 110.9(4) . . ?
C24 C21 C22 108.3(3) . . ?
C23 C21 C22 106.6(3) . . ?
C24 C21 C15 107.8(3) . . ?
C23 C21 C15 110.6(3) . . ?
C22 C21 C15 112.6(3) . . ?
C21 C22 H20 109.5 . . ?
C21 C22 H21 109.5 . . ?
H20 C22 H21 109.5 . . ?
C21 C22 H22 109.5 . . ?
H20 C22 H22 109.5 . . ?
H21 C22 H22 109.5 . . ?
C21 C23 H23 109.5 . . ?
C21 C23 H24 109.5 . . ?
H23 C23 H24 109.5 . . ?
C21 C23 H25 109.5 . . ?
H23 C23 H25 109.5 . . ?
H24 C23 H25 109.5 . . ?
C21 C24 H26 109.5 . . ?
C21 C24 H27 109.5 . . ?
H26 C24 H27 109.5 . . ?
C21 C24 H28 109.5 . . ?
H26 C24 H28 109.5 . . ?
H27 C24 H28 109.5 . . ?
C26 C25 C30 118.9(3) . . ?
C26 C25 C10 120.1(3) . . ?
C30 C25 C10 120.9(3) . . ?
C27 C26 C25 121.5(3) . . ?
C27 C26 H29 119.3 . . ?
C25 C26 H29 119.3 . . ?
C26 C27 C28 117.7(3) . . ?
C26 C27 C31 122.5(3) . . ?
C28 C27 C31 119.8(3) . . ?
C29 C28 C27 122.6(3) . . ?
C29 C28 H30 118.7 . . ?
C27 C28 H30 118.7 . . ?
C28 C29 C30 117.8(3) . . ?
C28 C29 C35 123.1(3) . . ?
C30 C29 C35 119.0(3) . . ?
C25 C30 C29 121.4(3) . . ?
C25 C30 H31 119.3 . . ?
C29 C30 H31 119.3 . . ?
C34 C31 C27 109.4(3) . . ?
C34 C31 C33 109.1(3) . . ?
C27 C31 C33 111.8(3) . . ?
C34 C31 C32 108.9(3) . . ?
C27 C31 C32 109.7(3) . . ?
C33 C31 C32 108.0(3) . . ?
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 . . ?
C29 C35 C37 108.6(3) . . ?
C29 C35 C36 110.0(3) . . ?
C37 C35 C36 109.7(3) . . ?
C29 C35 C38 111.8(3) . . ?
C37 C35 C38 108.2(3) . . ?
C36 C35 C38 108.5(3) . . ?
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 . . ?
C43 C39 C40 106.0(3) . . ?
C43 C39 Al1 133.9(2) . . ?
C40 C39 Al1 120.1(2) . . ?
C43 C39 Fe2 68.66(17) . . ?
C40 C39 Fe2 68.93(16) . . ?
Al1 C39 Fe2 128.03(16) . . ?
C41 C40 C39 109.2(3) . . ?
C41 C40 C49 127.1(3) . . ?
C39 C40 C49 123.6(3) . . ?
C41 C40 Fe2 69.67(17) . . ?
C39 C40 Fe2 69.73(16) . . ?
C49 C40 Fe2 130.9(2) . . ?
C42 C41 C40 107.8(3) . . ?
C42 C41 Fe2 69.40(17) . . ?
C40 C41 Fe2 69.70(17) . . ?
C42 C41 H50 126.1 . . ?
C40 C41 H50 126.1 . . ?
Fe2 C41 H50 126.3 . . ?
C41 C42 C43 108.7(3) . . ?
C41 C42 Fe2 69.94(18) . . ?
C43 C42 Fe2 69.51(17) . . ?
C41 C42 H51 125.7 . . ?
C43 C42 H51 125.7 . . ?
Fe2 C42 H51 126.5 . . ?
C42 C43 C39 108.4(2) . . ?
C42 C43 C63 123.9(3) . . ?
C39 C43 C63 127.1(3) . . ?
C42 C43 Fe2 69.53(18) . . ?
C39 C43 Fe2 70.05(16) . . ?
C63 C43 Fe2 132.6(2) . . ?
C48 Fe2 C44 40.40(16) . . ?
C48 Fe2 C45 67.94(14) . . ?
C44 Fe2 C45 40.60(15) . . ?
C48 Fe2 C43 107.67(13) . . ?
C44 Fe2 C43 126.13(13) . . ?
C45 Fe2 C43 163.87(14) . . ?
C48 Fe2 C42 125.07(14) . . ?
C44 Fe2 C42 162.77(14) . . ?
C45 Fe2 C42 154.33(14) . . ?
C43 Fe2 C42 40.96(12) . . ?
C48 Fe2 C46 67.54(14) . . ?
C44 Fe2 C46 67.85(15) . . ?
C45 Fe2 C46 40.34(15) . . ?
C43 Fe2 C46 154.02(14) . . ?
C42 Fe2 C46 119.30(14) . . ?
C48 Fe2 C41 161.55(15) . . ?
C44 Fe2 C41 155.90(15) . . ?
C45 Fe2 C41 120.24(14) . . ?
C43 Fe2 C41 68.96(11) . . ?
C42 Fe2 C41 40.66(12) . . ?
C46 Fe2 C41 107.09(14) . . ?
C48 Fe2 C47 40.32(16) . . ?
C44 Fe2 C47 68.02(16) . . ?
C45 Fe2 C47 67.96(14) . . ?
C43 Fe2 C47 119.50(13) . . ?
C42 Fe2 C47 106.55(14) . . ?
C46 Fe2 C47 40.16(14) . . ?
C41 Fe2 C47 124.29(15) . . ?
C48 Fe2 C40 156.70(15) . . ?
C44 Fe2 C40 121.88(14) . . ?
C45 Fe2 C40 108.64(13) . . ?
C43 Fe2 C40 68.85(12) . . ?
C42 Fe2 C40 68.32(12) . . ?
C46 Fe2 C40 125.80(12) . . ?
C41 Fe2 C40 40.63(12) . . ?
C47 Fe2 C40 161.84(14) . . ?
C48 Fe2 C39 120.74(14) . . ?
C44 Fe2 C39 108.29(13) . . ?
C45 Fe2 C39 126.35(14) . . ?
C43 Fe2 C39 41.29(12) . . ?
C42 Fe2 C39 69.31(12) . . ?
C46 Fe2 C39 163.46(14) . . ?
C41 Fe2 C39 69.48(12) . . ?
C47 Fe2 C39 155.03(13) . . ?
C40 Fe2 C39 41.34(12) . . ?
C48 C44 C45 107.7(3) . . ?
C48 C44 Fe2 69.7(2) . . ?
C45 C44 Fe2 69.9(2) . . ?
C48 C44 H52 126.2 . . ?
C45 C44 H52 126.2 . . ?
Fe2 C44 H52 125.9 . . ?
C46 C45 C44 107.6(3) . . ?
C46 C45 Fe2 70.1(2) . . ?
C44 C45 Fe2 69.5(2) . . ?
C46 C45 H53 126.2 . . ?
C44 C45 H53 126.2 . . ?
Fe2 C45 H53 125.8 . . ?
C47 C46 C45 108.5(3) . . ?
C47 C46 Fe2 69.96(19) . . ?
C45 C46 Fe2 69.52(19) . . ?
C47 C46 H54 125.8 . . ?
C45 C46 H54 125.8 . . ?
Fe2 C46 H54 126.3 . . ?
C48 C47 C46 107.4(3) . . ?
C48 C47 Fe2 69.2(2) . . ?
C46 C47 Fe2 69.88(19) . . ?
C48 C47 H55 126.3 . . ?
C46 C47 H55 126.3 . . ?
Fe2 C47 H55 126.2 . . ?
C44 C48 C47 108.7(3) . . ?
C44 C48 Fe2 69.9(2) . . ?
C47 C48 Fe2 70.5(2) . . ?
C44 C48 H56 125.6 . . ?
C47 C48 H56 125.6 . . ?
Fe2 C48 H56 125.5 . . ?
C54 C49 C50 119.3(3) . . ?
C54 C49 C40 119.7(3) . . ?
C50 C49 C40 120.7(3) . . ?
C51 C50 C49 121.6(3) . . ?
C51 C50 H57 119.2 . . ?
C49 C50 H57 119.2 . . ?
C50 C51 C52 117.2(3) . . ?
C50 C51 C55 122.7(3) . . ?
C52 C51 C55 120.2(3) . . ?
C53 C52 C51 122.9(3) . . ?
C53 C52 H58 118.6 . . ?
C51 C52 H58 118.6 . . ?
C52 C53 C54 117.7(3) . . ?
C52 C53 C59 122.8(3) . . ?
C54 C53 C59 119.5(3) . . ?
C49 C54 C53 121.4(3) . . ?
C49 C54 H59 119.3 . . ?
C53 C54 H59 119.3 . . ?
C51 C55 C56 112.5(3) . . ?
C51 C55 C57 109.2(3) . . ?
C56 C55 C57 107.8(3) . . ?
C51 C55 C58 109.1(3) . . ?
C56 C55 C58 108.6(3) . . ?
C57 C55 C58 109.5(3) . . ?
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 . . ?
C60 C59 C62 108.1(3) . . ?
C60 C59 C61 109.4(3) . . ?
C62 C59 C61 108.1(3) . . ?
C60 C59 C53 109.0(3) . . ?
C62 C59 C53 112.5(3) . . ?
C61 C59 C53 109.7(3) . . ?
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 . . ?
C64 C63 C68 119.3(3) . . ?
C64 C63 C43 122.9(3) . . ?
C68 C63 C43 117.7(3) . . ?
C63 C64 C65 120.9(3) . . ?
C63 C64 H78 119.5 . . ?
C65 C64 H78 119.5 . . ?
C66 C65 C64 118.0(3) . . ?
C66 C65 C69 121.8(3) . . ?
C64 C65 C69 120.2(3) . . ?
C65 C66 C67 122.3(3) . . ?
C65 C66 H79 118.8 . . ?
C67 C66 H79 118.8 . . ?
C68 C67 C66 117.6(3) . . ?
C68 C67 C73 120.7(3) . . ?
C66 C67 C73 121.7(3) . . ?
C67 C68 C63 121.8(3) . . ?
C67 C68 H80 119.1 . . ?
C63 C68 H80 119.1 . . ?
C71 C69 C72 108.6(3) . . ?
C71 C69 C65 110.1(3) . . ?
C72 C69 C65 108.9(3) . . ?
C71 C69 C70 108.3(3) . . ?
C72 C69 C70 108.8(3) . . ?
C65 C69 C70 112.0(3) . . ?
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 113.9(7) . . ?
C79 C73 C67 112.5(5) . . ?
C75 C73 C67 108.2(5) . . ?
C74 C73 C67 111.1(4) . . ?
C79 C73 C78 111.9(7) . . ?
C67 C73 C78 109.9(6) . . ?
C75 C73 C76 108.5(6) . . ?
C74 C73 C76 104.8(5) . . ?
C67 C73 C76 110.2(4) . . ?
C79 C73 C77 107.9(7) . . ?
C67 C73 C77 111.5(4) . . ?
C78 C73 C77 102.8(7) . . ?
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 109.5 . . ?
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 . . ?
C81 C80 H108 109.5 . . ?
C81 C80 H109 109.5 . . ?
H108 C80 H109 109.5 . . ?
C81 C80 H110 109.5 . . ?
H108 C80 H110 109.5 . . ?
H109 C80 H110 109.5 . . ?
C82 C81 C80 110.6(12) . . ?
C82 C81 H111 109.5 . . ?
C80 C81 H111 109.5 . . ?
C82 C81 H112 109.5 . . ?
C80 C81 H112 109.5 . . ?
H111 C81 H112 108.1 . . ?
C81 C82 C83 105.7(9) . . ?
C81 C82 H113 110.6 . . ?
C83 C82 H113 110.6 . . ?
C81 C82 H114 110.6 . . ?
C83 C82 H114 110.6 . . ?
H113 C82 H114 108.7 . . ?
C84 C83 C82 114.9(10) . . ?
C84 C83 H115 108.6 . . ?
C82 C83 H115 108.6 . . ?
C84 C83 H116 108.6 . . ?
C82 C83 H116 108.6 . . ?
H115 C83 H116 107.5 . . ?
C85 C84 C83 114.1(13) . . ?
C85 C84 H117 108.7 . . ?
C83 C84 H117 108.7 . . ?
C85 C84 H118 108.7 . . ?
C83 C84 H118 108.7 . . ?
H117 C84 H118 107.6 . . ?
C84 C85 H119 109.5 . . ?
C84 C85 H120 109.5 . . ?
H119 C85 H120 109.5 . . ?
C84 C85 H121 109.5 . . ?
H119 C85 H121 109.5 . . ?
H120 C85 H121 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 C1 1.904(3) . ?
Al1 C39 1.944(3) . ?
Al1 Br1 2.2939(10) . ?
Al1 Fe1 2.9744(11) . ?
C1 C5 1.428(5) . ?
C1 C2 1.439(4) . ?
C1 Fe1 2.075(3) . ?
C2 C3 1.414(5) . ?
C2 Fe1 2.049(3) . ?
C2 H1 0.9500 . ?
C3 C4 1.410(5) . ?
C3 Fe1 2.057(3) . ?
C3 H2 0.9500 . ?
C4 C5 1.417(5) . ?
C4 Fe1 2.075(3) . ?
C4 H3 0.9500 . ?
C5 Fe1 2.068(3) . ?
C5 H4 0.9500 . ?
Fe1 C6 2.052(3) . ?
Fe1 C10 2.058(3) . ?
Fe1 C9 2.058(3) . ?
Fe1 C8 2.077(3) . ?
Fe1 C7 2.082(3) . ?
C6 C7 1.428(4) . ?
C6 C10 1.428(4) . ?
C6 H5 0.9500 . ?
C7 C8 1.433(4) . ?
C7 C11 1.480(4) . ?
C8 C9 1.436(4) . ?
C8 H6 0.9500 . ?
C9 C10 1.426(4) . ?
C9 H7 0.9500 . ?
C10 C25 1.483(4) . ?
C11 C12 1.393(4) . ?
C11 C16 1.397(4) . ?
C12 C13 1.395(4) . ?
C12 H8 0.9500 . ?
C13 C14 1.405(4) . ?
C13 C17 1.533(4) . ?
C14 C15 1.389(4) . ?
C14 H9 0.9500 . ?
C15 C16 1.399(4) . ?
C15 C21 1.537(4) . ?
C16 H10 0.9500 . ?
C17 C20 1.534(4) . ?
C17 C18 1.536(4) . ?
C17 C19 1.542(5) . ?
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 1.518(5) . ?
C21 C23 1.529(6) . ?
C21 C22 1.531(5) . ?
C22 H20 0.9800 . ?
C22 H21 0.9800 . ?
C22 H22 0.9800 . ?
C23 H23 0.9800 . ?
C23 H24 0.9800 . ?
C23 H25 0.9800 . ?
C24 H26 0.9800 . ?
C24 H27 0.9800 . ?
C24 H28 0.9800 . ?
C25 C26 1.399(4) . ?
C25 C30 1.399(4) . ?
C26 C27 1.393(4) . ?
C26 H29 0.9500 . ?
C27 C28 1.410(5) . ?
C27 C31 1.536(4) . ?
C28 C29 1.389(5) . ?
C28 H30 0.9500 . ?
C29 C30 1.402(4) . ?
C29 C35 1.537(5) . ?
C30 H31 0.9500 . ?
C31 C34 1.536(5) . ?
C31 C33 1.538(5) . ?
C31 C32 1.540(5) . ?
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 1.539(5) . ?
C35 C36 1.540(5) . ?
C35 C38 1.541(5) . ?
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 C43 1.451(4) . ?
C39 C40 1.455(4) . ?
C39 Fe2 2.067(3) . ?
C40 C41 1.427(4) . ?
C40 C49 1.481(4) . ?
C40 Fe2 2.056(3) . ?
C41 C42 1.426(4) . ?
C41 Fe2 2.056(3) . ?
C41 H50 0.9500 . ?
C42 C43 1.433(4) . ?
C42 Fe2 2.048(3) . ?
C42 H51 0.9500 . ?
C43 C63 1.488(4) . ?
C43 Fe2 2.048(3) . ?
Fe2 C48 2.038(3) . ?
Fe2 C44 2.042(4) . ?
Fe2 C45 2.047(3) . ?
Fe2 C46 2.055(3) . ?
Fe2 C47 2.056(3) . ?
C44 C48 1.409(6) . ?
C44 C45 1.418(5) . ?
C44 H52 0.9500 . ?
C45 C46 1.414(5) . ?
C45 H53 0.9500 . ?
C46 C47 1.411(5) . ?
C46 H54 0.9500 . ?
C47 C48 1.411(6) . ?
C47 H55 0.9500 . ?
C48 H56 0.9500 . ?
C49 C54 1.391(4) . ?
C49 C50 1.400(4) . ?
C50 C51 1.394(4) . ?
C50 H57 0.9500 . ?
C51 C52 1.410(4) . ?
C51 C55 1.530(5) . ?
C52 C53 1.396(5) . ?
C52 H58 0.9500 . ?
C53 C54 1.400(4) . ?
C53 C59 1.542(4) . ?
C54 H59 0.9500 . ?
C55 C56 1.536(5) . ?
C55 C57 1.538(5) . ?
C55 C58 1.543(5) . ?
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 C60 1.529(5) . ?
C59 C62 1.532(5) . ?
C59 C61 1.534(5) . ?
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 C64 1.391(4) . ?
C63 C68 1.393(4) . ?
C64 C65 1.404(4) . ?
C64 H78 0.9500 . ?
C65 C66 1.398(4) . ?
C65 C69 1.539(4) . ?
C66 C67 1.401(4) . ?
C66 H79 0.9500 . ?
C67 C68 1.392(4) . ?
C67 C73 1.536(4) . ?
C68 H80 0.9500 . ?
C69 C71 1.528(5) . ?
C69 C72 1.536(5) . ?
C69 C70 1.541(5) . ?
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 1.445(11) . ?
C73 C75 1.479(14) . ?
C73 C74 1.499(9) . ?
C73 C78 1.556(16) . ?
C73 C76 1.599(8) . ?
C73 C77 1.616(10) . ?
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 . ?
C80 C81 1.54(2) . ?
C80 H108 0.9800 . ?
C80 H109 0.9800 . ?
C80 H110 0.9800 . ?
C81 C82 1.515(14) . ?
C81 H111 0.9900 . ?
C81 H112 0.9900 . ?
C82 C83 1.652(16) . ?
C82 H113 0.9900 . ?
C82 H114 0.9900 . ?
C83 C84 1.497(17) . ?
C83 H115 0.9900 . ?
C83 H116 0.9900 . ?
C84 C85 1.474(19) . ?
C84 H117 0.9900 . ?
C84 H118 0.9900 . ?
C85 H119 0.9800 . ?
C85 H120 0.9800 . ?
C85 H121 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 -0.3(4) . . . . ?
Al1 C1 C2 C3 143.1(3) . . . . ?
Fe1 C1 C2 C3 59.8(2) . . . . ?
C5 C1 C2 Fe1 -60.1(2) . . . . ?
Al1 C1 C2 Fe1 83.2(2) . . . . ?
C1 C2 C3 C4 0.4(4) . . . . ?
Fe1 C2 C3 C4 60.5(2) . . . . ?
C1 C2 C3 Fe1 -60.1(2) . . . . ?
C2 C3 C4 C5 -0.4(4) . . . . ?
Fe1 C3 C4 C5 59.4(2) . . . . ?
C2 C3 C4 Fe1 -59.7(2) . . . . ?
C3 C4 C5 C1 0.2(3) . . . . ?
Fe1 C4 C5 C1 59.3(2) . . . . ?
C3 C4 C5 Fe1 -59.1(2) . . . . ?
C2 C1 C5 C4 0.1(3) . . . . ?
Al1 C1 C5 C4 -145.7(2) . . . . ?
Fe1 C1 C5 C4 -59.4(2) . . . . ?
C2 C1 C5 Fe1 59.5(2) . . . . ?
Al1 C1 C5 Fe1 -86.2(2) . . . . ?
C10 C6 C7 C8 0.3(3) . . . . ?
Fe1 C6 C7 C8 -59.2(2) . . . . ?
C10 C6 C7 C11 -176.3(3) . . . . ?
Fe1 C6 C7 C11 124.2(3) . . . . ?
C10 C6 C7 Fe1 59.5(2) . . . . ?
C6 C7 C8 C9 -0.2(3) . . . . ?
C11 C7 C8 C9 176.3(3) . . . . ?
Fe1 C7 C8 C9 -58.8(2) . . . . ?
C6 C7 C8 Fe1 58.63(19) . . . . ?
C11 C7 C8 Fe1 -124.9(3) . . . . ?
C7 C8 C9 C10 0.0(3) . . . . ?
Fe1 C8 C9 C10 -59.4(2) . . . . ?
C7 C8 C9 Fe1 59.5(2) . . . . ?
C8 C9 C10 C6 0.1(3) . . . . ?
Fe1 C9 C10 C6 -59.7(2) . . . . ?
C8 C9 C10 C25 176.1(3) . . . . ?
Fe1 C9 C10 C25 116.2(3) . . . . ?
C8 C9 C10 Fe1 59.9(2) . . . . ?
C7 C6 C10 C9 -0.2(3) . . . . ?
Fe1 C6 C10 C9 59.9(2) . . . . ?
C7 C6 C10 C25 -176.1(3) . . . . ?
Fe1 C6 C10 C25 -116.0(3) . . . . ?
C7 C6 C10 Fe1 -60.2(2) . . . . ?
C6 C7 C11 C12 44.5(4) . . . . ?
C8 C7 C11 C12 -131.4(3) . . . . ?
Fe1 C7 C11 C12 135.8(3) . . . . ?
C6 C7 C11 C16 -137.5(3) . . . . ?
C8 C7 C11 C16 46.6(4) . . . . ?
Fe1 C7 C11 C16 -46.3(4) . . . . ?
C16 C11 C12 C13 -0.5(4) . . . . ?
C7 C11 C12 C13 177.5(3) . . . . ?
C11 C12 C13 C14 1.4(4) . . . . ?
C11 C12 C13 C17 -176.6(3) . . . . ?
C12 C13 C14 C15 -0.8(4) . . . . ?
C17 C13 C14 C15 177.3(3) . . . . ?
C13 C14 C15 C16 -0.8(5) . . . . ?
C13 C14 C15 C21 175.2(3) . . . . ?
C12 C11 C16 C15 -1.1(4) . . . . ?
C7 C11 C16 C15 -179.1(3) . . . . ?
C14 C15 C16 C11 1.7(4) . . . . ?
C21 C15 C16 C11 -174.3(3) . . . . ?
C12 C13 C17 C20 112.6(3) . . . . ?
C14 C13 C17 C20 -65.3(4) . . . . ?
C12 C13 C17 C18 -7.1(4) . . . . ?
C14 C13 C17 C18 174.9(3) . . . . ?
C12 C13 C17 C19 -127.5(3) . . . . ?
C14 C13 C17 C19 54.5(4) . . . . ?
C14 C15 C21 C24 -103.4(4) . . . . ?
C16 C15 C21 C24 72.4(4) . . . . ?
C14 C15 C21 C23 135.2(4) . . . . ?
C16 C15 C21 C23 -49.0(4) . . . . ?
C14 C15 C21 C22 16.0(5) . . . . ?
C16 C15 C21 C22 -168.2(3) . . . . ?
C9 C10 C25 C26 12.7(4) . . . . ?
C6 C10 C25 C26 -172.2(3) . . . . ?
Fe1 C10 C25 C26 99.8(3) . . . . ?
C9 C10 C25 C30 -164.1(3) . . . . ?
C6 C10 C25 C30 11.0(5) . . . . ?
Fe1 C10 C25 C30 -77.0(3) . . . . ?
C30 C25 C26 C27 1.0(4) . . . . ?
C10 C25 C26 C27 -175.9(3) . . . . ?
C25 C26 C27 C28 -0.8(4) . . . . ?
C25 C26 C27 C31 -180.0(3) . . . . ?
C26 C27 C28 C29 1.0(4) . . . . ?
C31 C27 C28 C29 -179.8(3) . . . . ?
C27 C28 C29 C30 -1.3(5) . . . . ?
C27 C28 C29 C35 176.6(3) . . . . ?
C26 C25 C30 C29 -1.3(5) . . . . ?
C10 C25 C30 C29 175.5(3) . . . . ?
C28 C29 C30 C25 1.5(5) . . . . ?
C35 C29 C30 C25 -176.6(3) . . . . ?
C26 C27 C31 C34 110.5(3) . . . . ?
C28 C27 C31 C34 -68.6(4) . . . . ?
C26 C27 C31 C33 -10.4(4) . . . . ?
C28 C27 C31 C33 170.5(3) . . . . ?
C26 C27 C31 C32 -130.1(3) . . . . ?
C28 C27 C31 C32 50.7(4) . . . . ?
C28 C29 C35 C37 -119.4(3) . . . . ?
C30 C29 C35 C37 58.5(4) . . . . ?
C28 C29 C35 C36 120.6(3) . . . . ?
C30 C29 C35 C36 -61.5(4) . . . . ?
C28 C29 C35 C38 0.0(5) . . . . ?
C30 C29 C35 C38 177.9(3) . . . . ?
C43 C39 C40 C41 0.3(3) . . . . ?
Al1 C39 C40 C41 178.7(2) . . . . ?
Fe2 C39 C40 C41 -58.6(2) . . . . ?
C43 C39 C40 C49 -174.7(3) . . . . ?
Al1 C39 C40 C49 3.7(4) . . . . ?
Fe2 C39 C40 C49 126.3(3) . . . . ?
C43 C39 C40 Fe2 59.0(2) . . . . ?
Al1 C39 C40 Fe2 -122.7(2) . . . . ?
C39 C40 C41 C42 -0.5(3) . . . . ?
C49 C40 C41 C42 174.3(3) . . . . ?
Fe2 C40 C41 C42 -59.2(2) . . . . ?
C39 C40 C41 Fe2 58.7(2) . . . . ?
C49 C40 C41 Fe2 -126.5(3) . . . . ?
C40 C41 C42 C43 0.5(4) . . . . ?
Fe2 C41 C42 C43 -58.9(2) . . . . ?
C40 C41 C42 Fe2 59.4(2) . . . . ?
C41 C42 C43 C39 -0.3(4) . . . . ?
Fe2 C42 C43 C39 -59.4(2) . . . . ?
C41 C42 C43 C63 -172.5(3) . . . . ?
Fe2 C42 C43 C63 128.3(3) . . . . ?
C41 C42 C43 Fe2 59.1(2) . . . . ?
C40 C39 C43 C42 0.0(3) . . . . ?
Al1 C39 C43 C42 -178.1(2) . . . . ?
Fe2 C39 C43 C42 59.1(2) . . . . ?
C40 C39 C43 C63 171.9(3) . . . . ?
Al1 C39 C43 C63 -6.1(5) . . . . ?
Fe2 C39 C43 C63 -128.9(3) . . . . ?
C40 C39 C43 Fe2 -59.14(19) . . . . ?
Al1 C39 C43 Fe2 122.8(3) . . . . ?
C48 C44 C45 C46 0.4(4) . . . . ?
Fe2 C44 C45 C46 60.0(2) . . . . ?
C48 C44 C45 Fe2 -59.7(2) . . . . ?
C44 C45 C46 C47 -0.3(4) . . . . ?
Fe2 C45 C46 C47 59.3(2) . . . . ?
C44 C45 C46 Fe2 -59.6(2) . . . . ?
C45 C46 C47 C48 0.2(4) . . . . ?
Fe2 C46 C47 C48 59.2(2) . . . . ?
C45 C46 C47 Fe2 -59.0(2) . . . . ?
C45 C44 C48 C47 -0.3(4) . . . . ?
Fe2 C44 C48 C47 -60.1(2) . . . . ?
C45 C44 C48 Fe2 59.8(2) . . . . ?
C46 C47 C48 C44 0.1(4) . . . . ?
Fe2 C47 C48 C44 59.7(2) . . . . ?
C46 C47 C48 Fe2 -59.6(2) . . . . ?
C41 C40 C49 C54 -50.9(4) . . . . ?
C39 C40 C49 C54 123.2(3) . . . . ?
Fe2 C40 C49 C54 -145.4(3) . . . . ?
C41 C40 C49 C50 135.0(3) . . . . ?
C39 C40 C49 C50 -50.8(4) . . . . ?
Fe2 C40 C49 C50 40.6(4) . . . . ?
C54 C49 C50 C51 -1.0(4) . . . . ?
C40 C49 C50 C51 173.0(3) . . . . ?
C49 C50 C51 C52 0.5(4) . . . . ?
C49 C50 C51 C55 -178.5(3) . . . . ?
C50 C51 C52 C53 0.2(5) . . . . ?
C55 C51 C52 C53 179.2(3) . . . . ?
C51 C52 C53 C54 -0.4(5) . . . . ?
C51 C52 C53 C59 -177.9(3) . . . . ?
C50 C49 C54 C53 0.8(4) . . . . ?
C40 C49 C54 C53 -173.3(3) . . . . ?
C52 C53 C54 C49 -0.1(5) . . . . ?
C59 C53 C54 C49 177.5(3) . . . . ?
C50 C51 C55 C56 -2.7(5) . . . . ?
C52 C51 C55 C56 178.3(3) . . . . ?
C50 C51 C55 C57 -122.4(3) . . . . ?
C52 C51 C55 C57 58.6(4) . . . . ?
C50 C51 C55 C58 117.9(4) . . . . ?
C52 C51 C55 C58 -61.1(4) . . . . ?
C52 C53 C59 C60 113.4(4) . . . . ?
C54 C53 C59 C60 -64.1(4) . . . . ?
C52 C53 C59 C62 -6.5(5) . . . . ?
C54 C53 C59 C62 176.0(3) . . . . ?
C52 C53 C59 C61 -126.8(4) . . . . ?
C54 C53 C59 C61 55.7(4) . . . . ?
C42 C43 C63 C64 -137.1(3) . . . . ?
C39 C43 C63 C64 52.1(5) . . . . ?
Fe2 C43 C63 C64 -44.5(4) . . . . ?
C42 C43 C63 C68 45.7(4) . . . . ?
C39 C43 C63 C68 -125.1(3) . . . . ?
Fe2 C43 C63 C68 138.3(3) . . . . ?
C68 C63 C64 C65 -1.5(5) . . . . ?
C43 C63 C64 C65 -178.7(3) . . . . ?
C63 C64 C65 C66 2.3(5) . . . . ?
C63 C64 C65 C69 -177.0(3) . . . . ?
C64 C65 C66 C67 -1.7(5) . . . . ?
C69 C65 C66 C67 177.6(3) . . . . ?
C65 C66 C67 C68 0.4(5) . . . . ?
C65 C66 C67 C73 177.9(3) . . . . ?
C66 C67 C68 C63 0.5(5) . . . . ?
C73 C67 C68 C63 -177.0(3) . . . . ?
C64 C63 C68 C67 0.1(5) . . . . ?
C43 C63 C68 C67 177.4(3) . . . . ?
C66 C65 C69 C71 -132.8(3) . . . . ?
C64 C65 C69 C71 46.6(4) . . . . ?
C66 C65 C69 C72 108.2(3) . . . . ?
C64 C65 C69 C72 -72.4(4) . . . . ?
C66 C65 C69 C70 -12.1(5) . . . . ?
C64 C65 C69 C70 167.2(3) . . . . ?
C68 C67 C73 C79 -131.9(7) . . . . ?
C66 C67 C73 C79 50.7(8) . . . . ?
C68 C67 C73 C75 80.3(7) . . . . ?
C66 C67 C73 C75 -97.1(7) . . . . ?
C68 C67 C73 C74 -45.4(7) . . . . ?
C66 C67 C73 C74 137.1(6) . . . . ?
C68 C67 C73 C78 102.7(7) . . . . ?
C66 C67 C73 C78 -74.7(7) . . . . ?
C68 C67 C73 C76 -161.2(5) . . . . ?
C66 C67 C73 C76 21.4(6) . . . . ?
C68 C67 C73 C77 -10.5(7) . . . . ?
C66 C67 C73 C77 172.1(7) . . . . ?
C80 C81 C82 C83 -171.4(10) . . . . ?
C81 C82 C83 C84 -160.5(8) . . . . ?
C82 C83 C84 C85 -171.3(12) . . . . ?
