#------------------------------------------------------------------------------
#$Date: 2025-11-29 21:06:50 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303725 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/89/7718901.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_7718901
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         'C86 H108 Al Fe2 N2,C24 F20 B, 0.5(C5H12)'
_chemical_formula_sum            'C112 H114 Al B F20 Fe2 N2'
_chemical_formula_weight         2017.54
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc2myr3g
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2025-04-06 deposited with the CCDC.	2025-06-13 downloaded from the CCDC.
;
_cell_angle_alpha                103.766(7)
_cell_angle_beta                 102.115(7)
_cell_angle_gamma                96.188(7)
_cell_formula_units_Z            2
_cell_length_a                   16.0462(5)
_cell_length_b                   16.7261(5)
_cell_length_c                   20.4876(8)
_cell_measurement_reflns_used    69135
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      25.499
_cell_measurement_theta_min      2.994
_cell_volume                     5149.2(4)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'RAPID-AUTO (Rigaku, 1998)'
_computing_molecular_graphics    'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_publication_material  'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-Axis Rapid IP'
_diffrn_measurement_method       'w scans'
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1286
_diffrn_reflns_av_unetI/netI     0.1640
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            69135
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         2.994
_exptl_absorpt_coefficient_mu    0.375
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_description       prism
_exptl_crystal_F_000             2100
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.860
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1327
_refine_ls_number_reflns         69135
_refine_ls_number_restraints     151
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.2643
_refine_ls_R_factor_gt           0.1225
_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)+(0.0959P)²+18.0497P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2478
_refine_ls_wR_factor_ref         0.3305
_reflns_Friedel_coverage         0.000
_reflns_number_gt                26950
_reflns_number_total             69135
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt00966a3.cif
_cod_data_source_block           compound5
_cod_depositor_comments
'Adding full bibliography for 7718900--7718905.cif.'
_cod_database_code               7718901
_shelx_shelxl_version_number     2014/7
_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   0.971
_shelx_estimated_absorpt_t_max   0.993
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.23302(19) 0.66314(17) 0.26542(13) 0.0622(8) Uani 1 1 d . . . . .
N1 N 0.1770(6) 0.7217(5) 0.3361(4) 0.079(2) Uani 1 1 d . . . . .
C1 C 0.1997(8) 0.7117(10) 0.4003(6) 0.128(5) Uani 1 1 d . . . . .
H1 H 0.2375 0.6731 0.4080 0.153 Uiso 1 1 calc R U . . .
C2 C 0.1710(11) 0.7548(13) 0.4561(7) 0.171(8) Uani 1 1 d . . . . .
H2 H 0.1878 0.7461 0.5008 0.205 Uiso 1 1 calc R U . . .
C3 C 0.1167(11) 0.8107(12) 0.4428(9) 0.172(8) Uani 1 1 d . . . . .
H3 H 0.0976 0.8430 0.4799 0.206 Uiso 1 1 calc R U . . .
C4 C 0.0890(9) 0.8210(8) 0.3770(9) 0.134(5) Uani 1 1 d . . . . .
H4 H 0.0502 0.8583 0.3680 0.161 Uiso 1 1 calc R U . . .
C5 C 0.1212(8) 0.7737(6) 0.3245(6) 0.091(3) Uani 1 1 d . . . . .
H5 H 0.1025 0.7788 0.2787 0.110 Uiso 1 1 calc R U . . .
N2 N 0.1897(5) 0.7136(4) 0.1910(4) 0.061(2) Uani 1 1 d . . . . .
C6 C 0.2117(7) 0.7947(6) 0.1961(5) 0.081(3) Uani 1 1 d . . . . .
H6 H 0.2466 0.8302 0.2386 0.097 Uiso 1 1 calc R U . . .
C7 C 0.1850(7) 0.8283(7) 0.1412(5) 0.084(3) Uani 1 1 d . . . . .
H7 H 0.2016 0.8861 0.1460 0.101 Uiso 1 1 calc R U . . .
C8 C 0.1345(7) 0.7773(7) 0.0799(6) 0.084(3) Uani 1 1 d . . . . .
H8 H 0.1156 0.7991 0.0415 0.101 Uiso 1 1 calc R U . . .
C9 C 0.1119(6) 0.6944(7) 0.0748(5) 0.081(3) Uani 1 1 d . . . . .
H9 H 0.0766 0.6578 0.0329 0.097 Uiso 1 1 calc R U . . .
C10 C 0.1408(6) 0.6647(6) 0.1308(5) 0.068(3) Uani 1 1 d . . . . .
H10 H 0.1255 0.6069 0.1266 0.081 Uiso 1 1 calc R U . . .
C11 C 0.1802(6) 0.5436(5) 0.2403(4) 0.055(2) Uani 1 1 d . . . . .
C12 C 0.2179(6) 0.4685(5) 0.2239(4) 0.055(2) Uani 1 1 d . . . . .
C13 C 0.1667(6) 0.4026(6) 0.2394(4) 0.058(2) Uani 1 1 d . . . . .
H11 H 0.1775 0.3469 0.2332 0.070 Uiso 1 1 calc R U . . .
C14 C 0.0992(6) 0.4327(5) 0.2648(4) 0.060(2) Uani 1 1 d . . . . .
H12 H 0.0574 0.4016 0.2798 0.072 Uiso 1 1 calc R U . . .
C15 C 0.1035(6) 0.5194(5) 0.2645(4) 0.056(2) Uani 1 1 d . . . . .
Fe1 Fe 0.08974(8) 0.44324(8) 0.16698(6) 0.0587(4) Uani 1 1 d . . . . .
C16 C 0.0191(10) 0.4660(7) 0.0811(6) 0.099(5) Uani 1 1 d . . . . .
H13 H 0.0189 0.5194 0.0725 0.118 Uiso 1 1 calc R U . . .
C17 C 0.0780(8) 0.4101(10) 0.0623(5) 0.099(4) Uani 1 1 d . . . . .
H14 H 0.1232 0.4188 0.0401 0.119 Uiso 1 1 calc R U . . .
C18 C 0.0525(7) 0.3391(6) 0.0849(5) 0.068(3) Uani 1 1 d . . . . .
H15 H 0.0779 0.2899 0.0804 0.082 Uiso 1 1 calc R U . . .
C19 C -0.0152(7) 0.3546(6) 0.1140(5) 0.069(3) Uani 1 1 d . . . . .
H16 H -0.0443 0.3164 0.1327 0.083 Uiso 1 1 calc R U . . .
C20 C -0.0362(8) 0.4313(8) 0.1132(6) 0.095(4) Uani 1 1 d . . . . .
H17 H -0.0803 0.4556 0.1312 0.114 Uiso 1 1 calc R U . . .
C21 C 0.2934(6) 0.4513(6) 0.1955(5) 0.058(2) Uani 1 1 d . . . . .
C22 C 0.3748(7) 0.4999(6) 0.2217(4) 0.061(2) Uani 1 1 d . . . . .
H18 H 0.3815 0.5518 0.2552 0.073 Uiso 1 1 calc R U . . .
C23 C 0.4476(6) 0.4746(6) 0.2003(5) 0.062(2) Uani 1 1 d . . . . .
C24 C 0.4364(7) 0.4007(7) 0.1503(6) 0.077(3) Uani 1 1 d . . . . .
H19 H 0.4850 0.3829 0.1352 0.092 Uiso 1 1 calc R U . . .
C25 C 0.3554(8) 0.3513(7) 0.1214(6) 0.084(3) Uani 1 1 d . . . . .
C26 C 0.2856(7) 0.3773(6) 0.1463(5) 0.075(3) Uani 1 1 d . . . . .
H20 H 0.2307 0.3425 0.1285 0.090 Uiso 1 1 calc R U . . .
C27 C 0.5393(6) 0.5265(6) 0.2335(5) 0.074(3) Uani 1 1 d . . . . .
C28 C 0.5489(6) 0.6016(6) 0.2026(5) 0.085(3) Uani 1 1 d . . . . .
H21 H 0.5036 0.6349 0.2107 0.128 Uiso 1 1 calc R U . . .
H22 H 0.6057 0.6362 0.2248 0.128 Uiso 1 1 calc R U . . .
H23 H 0.5434 0.5814 0.1526 0.128 Uiso 1 1 calc R U . . .
C29 C 0.5506(6) 0.5585(7) 0.3113(5) 0.087(3) Uani 1 1 d . . . . .
H24 H 0.5056 0.5917 0.3205 0.131 Uiso 1 1 calc R U . . .
H25 H 0.5458 0.5110 0.3314 0.131 Uiso 1 1 calc R U . . .
H26 H 0.6076 0.5932 0.3322 0.131 Uiso 1 1 calc R U . . .
C30 C 0.6094(7) 0.4755(7) 0.2207(6) 0.094(3) Uani 1 1 d . . . . .
H27 H 0.6031 0.4544 0.1707 0.141 Uiso 1 1 calc R U . . .
H28 H 0.6662 0.5106 0.2420 0.141 Uiso 1 1 calc R U . . .
H29 H 0.6044 0.4284 0.2412 0.141 Uiso 1 1 calc R U . . .
C31 C 0.3442(9) 0.2688(8) 0.0637(8) 0.107(4) Uani 1 1 d . . . . .
C32 C 0.3786(12) 0.2884(9) 0.0035(8) 0.179(8) Uani 1 1 d . . . . .
H30 H 0.4379 0.3190 0.0213 0.269 Uiso 1 1 calc R U . . .
H31 H 0.3780 0.2361 -0.0308 0.269 Uiso 1 1 calc R U . . .
H32 H 0.3418 0.3226 -0.0184 0.269 Uiso 1 1 calc R U . . .
C33 C 0.2592(11) 0.2250(11) 0.0377(10) 0.245(13) Uani 1 1 d . . . . .
H33 H 0.2219 0.2605 0.0183 0.368 Uiso 1 1 calc R U . . .
H34 H 0.2582 0.1745 0.0015 0.368 Uiso 1 1 calc R U . . .
H35 H 0.2383 0.2095 0.0754 0.368 Uiso 1 1 calc R U . . .
C34 C 0.4012(14) 0.2131(9) 0.0935(8) 0.206(10) Uani 1 1 d . . . . .
H36 H 0.4607 0.2431 0.1117 0.310 Uiso 1 1 calc R U . . .
H37 H 0.3799 0.1976 0.1310 0.310 Uiso 1 1 calc R U . . .
H38 H 0.3998 0.1626 0.0571 0.310 Uiso 1 1 calc R U . . .
C35 C 0.0361(6) 0.5691(6) 0.2833(5) 0.065(3) Uani 1 1 d . . . . .
C36 C -0.0080(6) 0.6092(5) 0.2382(5) 0.065(3) Uani 1 1 d . . . . .
H39 H 0.0086 0.6084 0.1962 0.078 Uiso 1 1 calc R U . . .
C37 C -0.0757(7) 0.6504(6) 0.2524(6) 0.080(3) Uani 1 1 d . . . . .
C38 C -0.0987(8) 0.6492(7) 0.3127(7) 0.103(4) Uani 1 1 d . . . . .
H40 H -0.1456 0.6761 0.3225 0.124 Uiso 1 1 calc R U . . .
C39 C -0.0572(10) 0.6110(8) 0.3603(7) 0.117(5) Uani 1 1 d . . . . .
C40 C 0.0113(9) 0.5699(7) 0.3432(6) 0.104(4) Uani 1 1 d . . . . .
H41 H 0.0406 0.5423 0.3742 0.125 Uiso 1 1 calc R U . . .
C41 C -0.1285(7) 0.6912(7) 0.2015(6) 0.088(3) Uani 1 1 d . . . . .
C42 C -0.0899(8) 0.6942(8) 0.1401(6) 0.114(4) Uani 1 1 d . . . . .
H42 H -0.0846 0.6375 0.1161 0.171 Uiso 1 1 calc R U . . .
H43 H -0.1276 0.7178 0.1081 0.171 Uiso 1 1 calc R U . . .
H44 H -0.0326 0.7291 0.1567 0.171 Uiso 1 1 calc R U . . .
C43 C -0.2199(8) 0.6377(9) 0.1727(8) 0.144(5) Uani 1 1 d . . . . .
H45 H -0.2151 0.5806 0.1493 0.216 Uiso 1 1 calc R U . . .
H46 H -0.2474 0.6367 0.2110 0.216 Uiso 1 1 calc R U . . .
H47 H -0.2551 0.6619 0.1397 0.216 Uiso 1 1 calc R U . . .
C44 C -0.1359(10) 0.7795(7) 0.2377(7) 0.137(5) Uani 1 1 d . . . . .
H48 H -0.1607 0.7788 0.2774 0.205 Uiso 1 1 calc R U . . .
H49 H -0.0784 0.8141 0.2539 0.205 Uiso 1 1 calc R U . . .
H50 H -0.1734 0.8028 0.2053 0.205 Uiso 1 1 calc R U . . .
C45 C -0.0928(13) 0.6053(11) 0.4202(9) 0.049(4) Uani 0.5 1 d . . P . .
C46 C -0.023(2) 0.6312(19) 0.4767(13) 0.161(8) Uani 0.609(16) 1 d . U P A 1
H51 H -0.0426 0.6288 0.5187 0.242 Uiso 0.609(16) 1 calc R U P A 1
H52 H 0.0198 0.5945 0.4708 0.242 Uiso 0.609(16) 1 calc R U P A 1
H53 H 0.0024 0.6886 0.4810 0.242 Uiso 0.609(16) 1 calc R U P A 1
C47 C -0.136(3) 0.5136(19) 0.4122(15) 0.170(8) Uani 0.609(16) 1 d . U P A 1
H54 H -0.1858 0.4965 0.3716 0.255 Uiso 0.609(16) 1 calc R U P A 1
H55 H -0.0943 0.4759 0.4062 0.255 Uiso 0.609(16) 1 calc R U P A 1
H56 H -0.1565 0.5113 0.4538 0.255 Uiso 0.609(16) 1 calc R U P A 1
C48 C -0.158(3) 0.6603(19) 0.4335(15) 0.174(8) Uani 0.609(16) 1 d . U P A 1
H57 H -0.2085 0.6436 0.3942 0.262 Uiso 0.609(16) 1 calc R U P A 1
H58 H -0.1752 0.6551 0.4756 0.262 Uiso 0.609(16) 1 calc R U P A 1
H59 H -0.1324 0.7184 0.4397 0.262 Uiso 0.609(16) 1 calc R U P A 1
C49 C -0.037(4) 0.566(3) 0.473(2) 0.162(8) Uani 0.391(16) 1 d . U P A 2
H60 H 0.0223 0.5974 0.4887 0.243 Uiso 0.391(16) 1 calc R U P A 2
H61 H -0.0619 0.5697 0.5134 0.243 Uiso 0.391(16) 1 calc R U P A 2
H62 H -0.0360 0.5079 0.4510 0.243 Uiso 0.391(16) 1 calc R U P A 2
C50 C -0.070(4) 0.705(3) 0.481(2) 0.177(9) Uani 0.391(16) 1 d . U P A 2
H63 H -0.0085 0.7285 0.4894 0.265 Uiso 0.391(16) 1 calc R U P A 2
H64 H -0.1054 0.7426 0.4622 0.265 Uiso 0.391(16) 1 calc R U P A 2
H65 H -0.0827 0.7000 0.5245 0.265 Uiso 0.391(16) 1 calc R U P A 2
C51 C -0.167(4) 0.564(3) 0.402(2) 0.169(8) Uani 0.391(16) 1 d . U P A 2
H66 H -0.1885 0.5621 0.4430 0.253 Uiso 0.391(16) 1 calc R U P A 2
H67 H -0.2054 0.5914 0.3732 0.253 Uiso 0.391(16) 1 calc R U P A 2
H68 H -0.1663 0.5077 0.3751 0.253 Uiso 0.391(16) 1 calc R U P A 2
C52 C 0.3573(6) 0.7076(5) 0.3017(4) 0.066(3) Uani 1 1 d . . . . .
C53 C 0.4119(6) 0.7479(5) 0.2666(5) 0.071(3) Uani 1 1 d . . . . .
C54 C 0.4959(7) 0.7768(6) 0.3112(5) 0.079(3) Uani 1 1 d . . . . .
H69 H 0.5435 0.8054 0.3006 0.094 Uiso 1 1 calc R U . . .
C55 C 0.4966(7) 0.7560(6) 0.3733(5) 0.081(3) Uani 1 1 d . . . . .
H70 H 0.5449 0.7685 0.4120 0.097 Uiso 1 1 calc R U . . .
C56 C 0.4136(7) 0.7132(6) 0.3693(5) 0.070(3) Uani 1 1 d . . . . .
Fe2 Fe 0.40956(11) 0.83153(9) 0.35693(8) 0.0907(6) Uani 1 1 d . . . . .
C57 C 0.3211(10) 0.9075(7) 0.3742(6) 0.105(4) Uani 1 1 d . . . . .
H71 H 0.2603 0.8911 0.3571 0.126 Uiso 1 1 calc R U . . .
C58 C 0.3748(10) 0.9422(7) 0.3413(8) 0.116(5) Uani 1 1 d . . . . .
H72 H 0.3588 0.9560 0.2985 0.139 Uiso 1 1 calc R U . . .
C59 C 0.4625(11) 0.9539(7) 0.3855(11) 0.135(6) Uani 1 1 d . . . . .
H73 H 0.5148 0.9759 0.3766 0.162 Uiso 1 1 calc R U . . .
C60 C 0.4536(17) 0.9262(11) 0.4431(11) 0.181(11) Uani 1 1 d . . . . .
H74 H 0.4997 0.9260 0.4806 0.217 Uiso 1 1 calc R U . . .
C61 C 0.3692(15) 0.8999(10) 0.4370(8) 0.146(7) Uani 1 1 d . . . . .
H75 H 0.3462 0.8795 0.4701 0.176 Uiso 1 1 calc R U . . .
C62 C 0.3931(6) 0.7544(6) 0.1940(5) 0.070(3) Uani 1 1 d . . . . .
C63 C 0.3602(6) 0.6824(6) 0.1384(5) 0.064(3) Uani 1 1 d . . . . .
H76 H 0.3440 0.6311 0.1482 0.077 Uiso 1 1 calc R U . . .
C64 C 0.3507(6) 0.6837(6) 0.0700(5) 0.068(3) Uani 1 1 d . . . . .
C65 C 0.3730(6) 0.7631(7) 0.0590(5) 0.075(3) Uani 1 1 d . . . . .
H77 H 0.3654 0.7670 0.0126 0.090 Uiso 1 1 calc R U . . .
C66 C 0.4056(7) 0.8357(6) 0.1126(6) 0.078(3) Uani 1 1 d . . . . .
C67 C 0.4172(6) 0.8295(6) 0.1796(5) 0.076(3) Uani 1 1 d . . . . .
H78 H 0.4422 0.8776 0.2168 0.091 Uiso 1 1 calc R U . . .
C68 C 0.3230(6) 0.6040(6) 0.0104(5) 0.066(3) Uani 1 1 d . . . . .
C69 C 0.4037(9) 0.5697(9) 0.0000(7) 0.156(6) Uani 1 1 d . . . . .
H79 H 0.4431 0.6116 -0.0101 0.234 Uiso 1 1 calc R U . . .
H80 H 0.4322 0.5559 0.0422 0.234 Uiso 1 1 calc R U . . .
H81 H 0.3884 0.5192 -0.0389 0.234 Uiso 1 1 calc R U . . .
C70 C 0.2816(10) 0.6189(8) -0.0571(6) 0.155(7) Uani 1 1 d . . . . .
H82 H 0.3200 0.6616 -0.0672 0.233 Uiso 1 1 calc R U . . .
H83 H 0.2711 0.5669 -0.0940 0.233 Uiso 1 1 calc R U . . .
H84 H 0.2266 0.6381 -0.0542 0.233 Uiso 1 1 calc R U . . .
C71 C 0.2645(9) 0.5392(7) 0.0256(6) 0.116(5) Uani 1 1 d . . . . .
H85 H 0.2915 0.5293 0.0699 0.175 Uiso 1 1 calc R U . . .
H86 H 0.2095 0.5585 0.0284 0.175 Uiso 1 1 calc R U . . .
H87 H 0.2540 0.4873 -0.0114 0.175 Uiso 1 1 calc R U . . .
C72 C 0.4302(8) 0.9189(7) 0.0962(6) 0.087(3) Uani 1 1 d . . . . .
C73 C 0.5021(9) 0.9111(8) 0.0582(8) 0.134(5) Uani 1 1 d . . . . .
H88 H 0.5525 0.8982 0.0876 0.201 Uiso 1 1 calc R U . . .
H89 H 0.4820 0.8662 0.0151 0.201 Uiso 1 1 calc R U . . .
H90 H 0.5180 0.9639 0.0474 0.201 Uiso 1 1 calc R U . . .
C74 C 0.3537(9) 0.9386(8) 0.0507(8) 0.153(6) Uani 1 1 d . . . . .
H91 H 0.3313 0.8919 0.0091 0.230 Uiso 1 1 calc R U . . .
H92 H 0.3086 0.9479 0.0760 0.230 Uiso 1 1 calc R U . . .
H93 H 0.3711 0.9891 0.0372 0.230 Uiso 1 1 calc R U . . .
C75 C 0.4659(11) 0.9905(8) 0.1609(7) 0.148(6) Uani 1 1 d . . . . .
H94 H 0.5159 0.9766 0.1901 0.223 Uiso 1 1 calc R U . . .
H95 H 0.4837 1.0411 0.1478 0.223 Uiso 1 1 calc R U . . .
H96 H 0.4212 0.9999 0.1866 0.223 Uiso 1 1 calc R U . . .
C76 C 0.3967(6) 0.6765(7) 0.4254(5) 0.072(3) Uani 1 1 d . . . . .
C77 C 0.3710(6) 0.5921(6) 0.4115(5) 0.070(3) Uani 1 1 d . . . . .
H97 H 0.3586 0.5590 0.3649 0.084 Uiso 1 1 calc R U . . .
C78 C 0.3623(6) 0.5532(7) 0.4632(5) 0.071(3) Uani 1 1 d . . . . .
C79 C 0.3780(7) 0.6035(8) 0.5295(6) 0.089(3) Uani 1 1 d . . . . .
H98 H 0.3716 0.5780 0.5654 0.106 Uiso 1 1 calc R U . . .
C80 C 0.4029(8) 0.6900(9) 0.5472(5) 0.099(4) Uani 1 1 d . . . . .
C81 C 0.4141(7) 0.7247(7) 0.4927(5) 0.088(3) Uani 1 1 d . . . . .
H99 H 0.4342 0.7828 0.5027 0.106 Uiso 1 1 calc R U . . .
C82 C 0.3354(7) 0.4583(7) 0.4451(5) 0.082(3) Uani 1 1 d . . . . .
C83 C 0.3691(8) 0.4130(7) 0.3860(6) 0.101(4) Uani 1 1 d . . . . .
H100 H 0.3491 0.4335 0.3454 0.151 Uiso 1 1 calc R U . . .
H101 H 0.4324 0.4230 0.3992 0.151 Uiso 1 1 calc R U . . .
H102 H 0.3477 0.3530 0.3748 0.151 Uiso 1 1 calc R U . . .
C84 C 0.3676(8) 0.4251(7) 0.5076(6) 0.111(4) Uani 1 1 d . . . . .
H103 H 0.3462 0.4540 0.5468 0.167 Uiso 1 1 calc R U . . .
H104 H 0.3462 0.3651 0.4959 0.167 Uiso 1 1 calc R U . . .
H105 H 0.4309 0.4351 0.5203 0.167 Uiso 1 1 calc R U . . .
C85 C 0.2355(7) 0.4418(8) 0.4249(6) 0.109(4) Uani 1 1 d . . . . .
H106 H 0.2138 0.4714 0.4636 0.163 Uiso 1 1 calc R U . . .
H107 H 0.2147 0.4618 0.3841 0.163 Uiso 1 1 calc R U . . .
H108 H 0.2146 0.3818 0.4141 0.163 Uiso 1 1 calc R U . . .
C86 C 0.4189(11) 0.7455(10) 0.6213(6) 0.123(5) Uani 1 1 d . . . . .
C87 C 0.364(2) 0.812(2) 0.6240(14) 0.129(8) Uani 0.527(14) 1 d . U P B 1
H109 H 0.3631 0.8353 0.5841 0.193 Uiso 0.527(14) 1 calc R U P B 1
H110 H 0.3046 0.7887 0.6227 0.193 Uiso 0.527(14) 1 calc R U P B 1
H111 H 0.3872 0.8570 0.6669 0.193 Uiso 0.527(14) 1 calc R U P B 1
C88 C 0.427(2) 0.705(2) 0.6768(17) 0.129(9) Uani 0.527(14) 1 d . U P B 1
H112 H 0.4644 0.6623 0.6695 0.193 Uiso 0.527(14) 1 calc R U P B 1
H113 H 0.4524 0.7460 0.7213 0.193 Uiso 0.527(14) 1 calc R U P B 1
H114 H 0.3698 0.6777 0.6771 0.193 Uiso 0.527(14) 1 calc R U P B 1
C89 C 0.5190(17) 0.8087(17) 0.6411(11) 0.123(7) Uani 0.527(14) 1 d . U P B 1
H115 H 0.5203 0.8396 0.6062 0.185 Uiso 0.527(14) 1 calc R U P B 1
H116 H 0.5287 0.8481 0.6869 0.185 Uiso 0.527(14) 1 calc R U P B 1
H117 H 0.5644 0.7739 0.6415 0.185 Uiso 0.527(14) 1 calc R U P B 1
C90 C 0.421(3) 0.835(2) 0.6275(16) 0.127(8) Uani 0.473(14) 1 d . U P B 2
H118 H 0.3771 0.8422 0.5894 0.190 Uiso 0.473(14) 1 calc R U P B 2
H119 H 0.4096 0.8617 0.6718 0.190 Uiso 0.473(14) 1 calc R U P B 2
H120 H 0.4784 0.8593 0.6253 0.190 Uiso 0.473(14) 1 calc R U P B 2
C91 C 0.477(2) 0.715(3) 0.6704(18) 0.122(9) Uani 0.473(14) 1 d . U P B 2
H121 H 0.4650 0.6536 0.6572 0.183 Uiso 0.473(14) 1 calc R U P B 2
H122 H 0.5368 0.7337 0.6704 0.183 Uiso 0.473(14) 1 calc R U P B 2
H123 H 0.4681 0.7361 0.7169 0.183 Uiso 0.473(14) 1 calc R U P B 2
C92 C 0.3184(19) 0.727(2) 0.6419(13) 0.132(7) Uani 0.473(14) 1 d . U P B 2
H124 H 0.2743 0.7463 0.6110 0.198 Uiso 0.473(14) 1 calc R U P B 2
H125 H 0.3019 0.6674 0.6362 0.198 Uiso 0.473(14) 1 calc R U P B 2
H126 H 0.3232 0.7579 0.6901 0.198 Uiso 0.473(14) 1 calc R U P B 2
B1 B -0.1017(9) 0.0794(8) 0.2044(7) 0.085(4) Uani 1 1 d . . . . .
C93 C -0.1386(8) 0.1677(8) 0.2120(7) 0.088(3) Uani 1 1 d . . . . .
C94 C -0.0989(10) 0.2438(9) 0.2552(8) 0.102(4) Uani 1 1 d . . . . .
C95 C -0.1373(12) 0.3131(9) 0.2602(9) 0.123(5) Uani 1 1 d . . . . .
C96 C -0.2191(14) 0.3084(12) 0.2208(11) 0.132(6) Uani 1 1 d . . . . .
C97 C -0.2622(11) 0.2346(13) 0.1787(10) 0.128(5) Uani 1 1 d . . . . .
C98 C -0.2227(10) 0.1657(9) 0.1749(8) 0.096(4) Uani 1 1 d . . . . .
F1 F -0.0189(5) 0.2546(4) 0.2971(4) 0.113(2) Uani 1 1 d . . . . .
F2 F -0.0934(6) 0.3872(5) 0.3043(6) 0.166(4) Uani 1 1 d . . . . .
F3 F -0.2560(6) 0.3793(5) 0.2261(6) 0.198(5) Uani 1 1 d . . . . .
F4 F -0.3432(6) 0.2304(6) 0.1415(5) 0.161(4) Uani 1 1 d . . . . .
F5 F -0.2701(4) 0.0943(5) 0.1325(4) 0.107(2) Uani 1 1 d . . . . .
C99 C -0.1649(7) 0.0299(6) 0.2419(6) 0.073(3) Uani 1 1 d . . . . .
C100 C -0.1612(7) 0.0614(6) 0.3107(6) 0.083(3) Uani 1 1 d . . . . .
C101 C -0.2163(8) 0.0345(7) 0.3459(6) 0.092(4) Uani 1 1 d . . . . .
C102 C -0.2804(7) -0.0334(7) 0.3110(6) 0.088(3) Uani 1 1 d . . . . .
C103 C -0.2872(7) -0.0684(6) 0.2437(6) 0.077(3) Uani 1 1 d . . . . .
C104 C -0.2315(7) -0.0366(7) 0.2101(5) 0.072(3) Uani 1 1 d . . . . .
F6 F -0.0993(4) 0.1277(4) 0.3489(3) 0.112(2) Uani 1 1 d . . . . .
F7 F -0.2094(5) 0.0688(4) 0.4131(3) 0.144(3) Uani 1 1 d . . . . .
F8 F -0.3357(5) -0.0632(4) 0.3450(3) 0.126(3) Uani 1 1 d . . . . .
F9 F -0.3498(4) -0.1351(4) 0.2088(3) 0.0960(18) Uani 1 1 d . . . . .
F10 F -0.2459(4) -0.0748(4) 0.1420(3) 0.0909(17) Uani 1 1 d . . . . .
C105 C 0.0013(8) 0.0893(7) 0.2388(6) 0.094(4) Uani 1 1 d . . . . .
C106 C 0.0597(9) 0.1387(7) 0.2187(7) 0.105(4) Uani 1 1 d . . . . .
C107 C 0.1463(11) 0.1400(9) 0.2313(10) 0.146(6) Uani 1 1 d . . . . .
C108 C 0.1807(11) 0.0828(12) 0.2607(12) 0.185(9) Uani 1 1 d . . . . .
C109 C 0.1264(12) 0.0327(10) 0.2818(10) 0.166(7) Uani 1 1 d D . . . .
C110 C 0.0403(9) 0.0372(8) 0.2744(8) 0.124(5) Uani 1 1 d . . . . .
F11 F 0.0315(4) 0.1895(4) 0.1801(4) 0.105(2) Uani 1 1 d . . . . .
F12 F 0.1999(5) 0.1903(5) 0.2095(6) 0.177(4) Uani 1 1 d . . . . .
F13 F 0.2652(6) 0.0764(6) 0.2682(7) 0.212(5) Uani 1 1 d . . . . .
F14 F 0.1592(6) -0.0252(6) 0.3143(6) 0.206(5) Uani 1 1 d . . . . .
F15 F -0.0074(4) -0.0149(4) 0.3000(4) 0.134(3) Uani 1 1 d . . . . .
C111 C -0.1071(7) 0.0282(7) 0.1233(6) 0.085(3) Uani 1 1 d . . . . .
C112 C -0.1199(8) 0.0592(8) 0.0654(7) 0.098(4) Uani 1 1 d . . . . .
C113 C -0.1161(8) 0.0143(9) -0.0006(7) 0.093(4) Uani 1 1 d . . . . .
C114 C -0.0942(9) -0.0621(10) -0.0081(8) 0.113(4) Uani 1 1 d . . . . .
C115 C -0.0777(8) -0.0950(8) 0.0451(8) 0.096(4) Uani 1 1 d . . . . .
C116 C -0.0842(8) -0.0511(8) 0.1098(7) 0.096(4) Uani 1 1 d . . . . .
F16 F -0.1376(4) 0.1368(4) 0.0697(3) 0.108(2) Uani 1 1 d . . . . .
F17 F -0.1300(5) 0.0471(5) -0.0539(4) 0.125(2) Uani 1 1 d . . . . .
F18 F -0.0883(5) -0.1068(5) -0.0705(4) 0.130(3) Uani 1 1 d . . . . .
F19 F -0.0554(5) -0.1726(4) 0.0387(4) 0.127(3) Uani 1 1 d . . . . .
F20 F -0.0680(4) -0.0873(4) 0.1627(4) 0.109(2) Uani 1 1 d . . . . .
C117 C 0.058(2) 0.045(2) 0.514(2) 0.31(2) Uani 0.5 1 d D U P C -1
H127 H 0.0080 0.0058 0.4827 0.467 Uiso 0.5 1 calc R U P C -1
H128 H 0.0841 0.0208 0.5510 0.467 Uiso 0.5 1 calc R U P C -1
H129 H 0.0402 0.0974 0.5342 0.467 Uiso 0.5 1 calc R U P C -1
C118 C 0.126(3) 0.062(3) 0.4727(17) 0.33(2) Uani 0.5 1 d D U P C -1
H130 H 0.1422 0.0082 0.4514 0.393 Uiso 0.5 1 calc R U P C -1
H131 H 0.0984 0.0847 0.4347 0.393 Uiso 0.5 1 calc R U P C -1
C119 C 0.206(3) 0.1208(19) 0.5146(18) 0.32(2) Uani 0.5 1 d D U P C -1
H132 H 0.2199 0.1110 0.5611 0.380 Uiso 0.5 1 calc R U P C -1
H133 H 0.1930 0.1784 0.5206 0.380 Uiso 0.5 1 calc R U P C -1
C120 C 0.285(2) 0.116(2) 0.486(2) 0.31(2) Uani 0.5 1 d D U P C -1
H134 H 0.3364 0.1320 0.5248 0.366 Uiso 0.5 1 calc R U P C -1
H135 H 0.2830 0.0565 0.4611 0.366 Uiso 0.5 1 calc R U P C -1
C121 C 0.295(3) 0.168(2) 0.437(2) 0.31(2) Uani 0.5 1 d D U P C -1
H136 H 0.3480 0.1594 0.4213 0.472 Uiso 0.5 1 calc R U P C -1
H137 H 0.2452 0.1508 0.3967 0.472 Uiso 0.5 1 calc R U P C -1
H138 H 0.2987 0.2265 0.4606 0.472 Uiso 0.5 1 calc R U P C -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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
N2 Al1 C52 107.4(4) . . ?
N2 Al1 N1 99.1(4) . . ?
C52 Al1 N1 105.2(4) . . ?
N2 Al1 C11 110.5(3) . . ?
C52 Al1 C11 125.5(4) . . ?
N1 Al1 C11 105.9(4) . . ?
C5 N1 C1 118.2(10) . . ?
C5 N1 Al1 123.8(8) . . ?
C1 N1 Al1 117.9(8) . . ?
N1 C1 C2 123.7(13) . . ?
C3 C2 C1 116.4(15) . . ?
C2 C3 C4 122.0(15) . . ?
C3 C4 C5 116.7(14) . . ?
N1 C5 C4 122.8(12) . . ?
C10 N2 C6 118.1(8) . . ?
C10 N2 Al1 119.0(6) . . ?
C6 N2 Al1 122.7(6) . . ?
N2 C6 C7 122.0(9) . . ?
C8 C7 C6 119.2(10) . . ?
C9 C8 C7 118.9(9) . . ?
C8 C9 C10 119.2(9) . . ?
N2 C10 C9 122.7(9) . . ?
C12 C11 C15 105.6(7) . . ?
C12 C11 Al1 130.7(7) . . ?
C15 C11 Al1 119.4(6) . . ?
C12 C11 Fe1 68.1(5) . . ?
C15 C11 Fe1 66.5(5) . . ?
Al1 C11 Fe1 147.1(4) . . ?
C13 C12 C11 108.1(8) . . ?
C13 C12 C21 119.9(8) . . ?
C11 C12 C21 132.0(8) . . ?
C13 C12 Fe1 67.1(5) . . ?
C11 C12 Fe1 71.6(5) . . ?
C21 C12 Fe1 125.6(6) . . ?
C14 C13 C12 109.9(8) . . ?
C14 C13 Fe1 70.4(5) . . ?
C12 C13 Fe1 71.9(5) . . ?
C13 C14 C15 108.2(8) . . ?
C13 C14 Fe1 69.6(5) . . ?
C15 C14 Fe1 70.0(4) . . ?
C14 C15 C11 108.1(8) . . ?
C14 C15 C35 122.3(8) . . ?
C11 C15 C35 129.6(8) . . ?
C14 C15 Fe1 68.5(5) . . ?
C11 C15 Fe1 72.3(5) . . ?
C35 C15 Fe1 122.4(6) . . ?
C13 Fe1 C16 168.9(5) . . ?
C13 Fe1 C14 40.1(3) . . ?
C16 Fe1 C14 148.8(6) . . ?
C13 Fe1 C19 110.7(4) . . ?
C16 Fe1 C19 65.0(4) . . ?
C14 Fe1 C19 100.8(4) . . ?
C13 Fe1 C17 127.5(5) . . ?
C16 Fe1 C17 41.6(5) . . ?
C14 Fe1 C17 160.0(5) . . ?
C19 Fe1 C17 66.9(4) . . ?
C13 Fe1 C18 102.6(4) . . ?
C16 Fe1 C18 67.5(4) . . ?
C14 Fe1 C18 120.0(4) . . ?
C19 Fe1 C18 39.1(3) . . ?
C17 Fe1 C18 40.8(4) . . ?
C13 Fe1 C15 68.7(4) . . ?
C16 Fe1 C15 122.4(5) . . ?
C14 Fe1 C15 41.5(3) . . ?
C19 Fe1 C15 124.7(4) . . ?
C17 Fe1 C15 158.4(5) . . ?
C18 Fe1 C15 159.3(4) . . ?
C13 Fe1 C20 142.9(5) . . ?
C16 Fe1 C20 39.2(5) . . ?
C14 Fe1 C20 112.3(5) . . ?
C19 Fe1 C20 39.0(4) . . ?
C17 Fe1 C20 68.6(5) . . ?
C18 Fe1 C20 67.2(4) . . ?
C15 Fe1 C20 107.9(4) . . ?
C13 Fe1 C12 41.0(3) . . ?
C16 Fe1 C12 138.3(5) . . ?
C14 Fe1 C12 68.4(4) . . ?
C19 Fe1 C12 146.8(4) . . ?
C17 Fe1 C12 112.8(4) . . ?
C18 Fe1 C12 117.8(4) . . ?
C15 Fe1 C12 68.6(4) . . ?
C20 Fe1 C12 174.2(4) . . ?
C13 Fe1 C11 68.6(3) . . ?
C16 Fe1 C11 118.2(4) . . ?
C14 Fe1 C11 69.2(3) . . ?
C19 Fe1 C11 165.7(4) . . ?
C17 Fe1 C11 125.6(4) . . ?
C18 Fe1 C11 154.8(4) . . ?
C15 Fe1 C11 41.2(3) . . ?
C20 Fe1 C11 134.1(4) . . ?
C12 Fe1 C11 40.3(3) . . ?
C20 C16 C17 110.4(11) . . ?
C20 C16 Fe1 71.5(6) . . ?
C17 C16 Fe1 70.0(6) . . ?
C18 C17 C16 104.0(9) . . ?
C18 C17 Fe1 69.6(5) . . ?
C16 C17 Fe1 68.5(6) . . ?
C19 C18 C17 107.4(10) . . ?
C19 C18 Fe1 70.0(6) . . ?
C17 C18 Fe1 69.6(6) . . ?
C20 C19 C18 112.3(10) . . ?
C20 C19 Fe1 71.2(6) . . ?
C18 C19 Fe1 70.9(6) . . ?
C19 C20 C16 106.0(12) . . ?
C19 C20 Fe1 69.8(6) . . ?
C16 C20 Fe1 69.3(7) . . ?
C26 C21 C22 117.5(9) . . ?
C26 C21 C12 118.0(9) . . ?
C22 C21 C12 123.9(9) . . ?
C21 C22 C23 122.0(9) . . ?
C24 C23 C22 118.2(9) . . ?
C24 C23 C27 120.2(9) . . ?
C22 C23 C27 121.5(9) . . ?
C23 C24 C25 121.5(10) . . ?
C24 C25 C26 118.2(10) . . ?
C24 C25 C31 120.4(10) . . ?
C26 C25 C31 121.4(10) . . ?
C21 C26 C25 122.4(10) . . ?
C30 C27 C29 108.4(8) . . ?
C30 C27 C28 109.1(8) . . ?
C29 C27 C28 109.1(8) . . ?
C30 C27 C23 112.0(9) . . ?
C29 C27 C23 109.3(8) . . ?
C28 C27 C23 108.9(7) . . ?
C33 C31 C34 108.8(15) . . ?
C33 C31 C32 109.2(16) . . ?
C34 C31 C32 107.1(13) . . ?
C33 C31 C25 115.1(10) . . ?
C34 C31 C25 107.4(12) . . ?
C32 C31 C25 108.8(10) . . ?
C40 C35 C36 118.3(10) . . ?
C40 C35 C15 120.1(9) . . ?
C36 C35 C15 121.4(8) . . ?
C35 C36 C37 122.3(9) . . ?
C38 C37 C36 117.4(10) . . ?
C38 C37 C41 119.5(11) . . ?
C36 C37 C41 123.0(10) . . ?
C37 C38 C39 123.5(11) . . ?
C38 C39 C40 116.6(10) . . ?
C38 C39 C45 119.3(13) . . ?
C40 C39 C45 123.5(12) . . ?
C35 C40 C39 121.8(10) . . ?
C44 C41 C42 108.4(10) . . ?
C44 C41 C37 110.8(10) . . ?
C42 C41 C37 112.8(9) . . ?
C44 C41 C43 109.5(11) . . ?
C42 C41 C43 107.7(11) . . ?
C37 C41 C43 107.5(9) . . ?
C51 C45 C39 112(2) . . ?
C46 C45 C39 105.2(17) . . ?
C46 C45 C48 107(2) . . ?
C39 C45 C48 115.0(15) . . ?
C51 C45 C49 108(3) . . ?
C39 C45 C49 114.7(19) . . ?
C46 C45 C47 111(2) . . ?
C39 C45 C47 111.5(15) . . ?
C48 C45 C47 107(2) . . ?
C51 C45 C50 120(3) . . ?
C39 C45 C50 109.0(18) . . ?
C49 C45 C50 92(3) . . ?
C53 C52 C56 104.8(8) . . ?
C53 C52 Al1 125.8(7) . . ?
C56 C52 Al1 129.3(7) . . ?
C53 C52 Fe2 67.8(5) . . ?
C56 C52 Fe2 68.2(5) . . ?
Al1 C52 Fe2 125.1(5) . . ?
C54 C53 C52 109.2(8) . . ?
C54 C53 C62 121.0(9) . . ?
C52 C53 C62 129.6(9) . . ?
C54 C53 Fe2 68.1(6) . . ?
C52 C53 Fe2 71.3(6) . . ?
C62 C53 Fe2 130.8(7) . . ?
C55 C54 C53 108.5(9) . . ?
C55 C54 Fe2 69.7(6) . . ?
C53 C54 Fe2 70.9(6) . . ?
C54 C55 C56 109.1(9) . . ?
C54 C55 Fe2 69.7(6) . . ?
C56 C55 Fe2 71.5(6) . . ?
C55 C56 C52 108.5(8) . . ?
C55 C56 C76 121.4(8) . . ?
C52 C56 C76 129.9(9) . . ?
C55 C56 Fe2 67.7(6) . . ?
C52 C56 Fe2 70.7(5) . . ?
C76 C56 Fe2 131.1(7) . . ?
C60 Fe2 C54 118.5(9) . . ?
C60 Fe2 C55 100.4(7) . . ?
C54 Fe2 C55 40.6(4) . . ?
C60 Fe2 C59 40.5(7) . . ?
C54 Fe2 C59 102.6(6) . . ?
C55 Fe2 C59 113.4(6) . . ?
C60 Fe2 C61 39.0(7) . . ?
C54 Fe2 C61 155.1(7) . . ?
C55 Fe2 C61 120.8(6) . . ?
C59 Fe2 C61 66.8(8) . . ?
C60 Fe2 C57 67.1(7) . . ?
C54 Fe2 C57 158.7(5) . . ?
C55 Fe2 C57 160.3(5) . . ?
C59 Fe2 C57 67.7(6) . . ?
C61 Fe2 C57 40.1(5) . . ?
C60 Fe2 C53 158.0(9) . . ?
C54 Fe2 C53 41.0(4) . . ?
C55 Fe2 C53 68.5(4) . . ?
C59 Fe2 C53 124.9(6) . . ?
C61 Fe2 C53 162.9(7) . . ?
C57 Fe2 C53 128.3(4) . . ?
C60 Fe2 C56 116.3(7) . . ?
C54 Fe2 C56 68.5(4) . . ?
C55 Fe2 C56 40.8(4) . . ?
C59 Fe2 C56 149.2(6) . . ?
C61 Fe2 C56 108.4(6) . . ?
C57 Fe2 C56 129.5(5) . . ?
C53 Fe2 C56 68.3(3) . . ?
C60 Fe2 C58 68.4(7) . . ?
C54 Fe2 C58 121.5(6) . . ?
C55 Fe2 C58 152.6(6) . . ?
C59 Fe2 C58 42.1(5) . . ?
C61 Fe2 C58 66.6(6) . . ?
C57 Fe2 C58 38.8(5) . . ?
C53 Fe2 C58 112.4(5) . . ?
C56 Fe2 C58 166.6(6) . . ?
C60 Fe2 C52 154.5(8) . . ?
C54 Fe2 C52 69.5(4) . . ?
C55 Fe2 C52 69.4(4) . . ?
C59 Fe2 C52 165.0(7) . . ?
C61 Fe2 C52 125.5(7) . . ?
C57 Fe2 C52 115.1(4) . . ?
C53 Fe2 C52 41.0(3) . . ?
C56 Fe2 C52 41.2(3) . . ?
C58 Fe2 C52 130.5(5) . . ?
C58 C57 C61 109.5(16) . . ?
C58 C57 Fe2 71.9(9) . . ?
C61 C57 Fe2 69.8(9) . . ?
C57 C58 C59 105.9(14) . . ?
C57 C58 Fe2 69.3(8) . . ?
C59 C58 Fe2 67.4(7) . . ?
C60 C59 C58 106.3(16) . . ?
C60 C59 Fe2 69.1(9) . . ?
C58 C59 Fe2 70.5(7) . . ?
C61 C60 C59 109.2(19) . . ?
C61 C60 Fe2 71.5(10) . . ?
C59 C60 Fe2 70.5(10) . . ?
C60 C61 C57 109(2) . . ?
C60 C61 Fe2 69.5(13) . . ?
C57 C61 Fe2 70.1(9) . . ?
C67 C62 C63 118.7(9) . . ?
C67 C62 C53 120.6(9) . . ?
C63 C62 C53 120.3(8) . . ?
C64 C63 C62 122.5(8) . . ?
C63 C64 C65 115.8(9) . . ?
C63 C64 C68 121.9(8) . . ?
C65 C64 C68 122.2(8) . . ?
C66 C65 C64 123.4(9) . . ?
C67 C66 C65 117.9(9) . . ?
C67 C66 C72 122.0(10) . . ?
C65 C66 C72 120.1(9) . . ?
C66 C67 C62 121.6(10) . . ?
C71 C68 C70 109.3(10) . . ?
C71 C68 C69 108.4(10) . . ?
C70 C68 C69 105.8(11) . . ?
C71 C68 C64 112.5(8) . . ?
C70 C68 C64 113.2(8) . . ?
C69 C68 C64 107.3(8) . . ?
C74 C72 C75 110.5(11) . . ?
C74 C72 C73 108.9(10) . . ?
C75 C72 C73 105.9(11) . . ?
C74 C72 C66 109.9(10) . . ?
C75 C72 C66 112.6(9) . . ?
C73 C72 C66 109.0(9) . . ?
C77 C76 C81 119.0(9) . . ?
C77 C76 C56 119.7(9) . . ?
C81 C76 C56 121.0(10) . . ?
C76 C77 C78 122.3(9) . . ?
C79 C78 C77 117.1(10) . . ?
C79 C78 C82 122.6(9) . . ?
C77 C78 C82 120.3(9) . . ?
C78 C79 C80 123.5(10) . . ?
C79 C80 C81 116.2(10) . . ?
C79 C80 C86 123.0(12) . . ?
C81 C80 C86 120.8(13) . . ?
C76 C81 C80 121.7(11) . . ?
C83 C82 C84 108.3(10) . . ?
C83 C82 C78 112.5(8) . . ?
C84 C82 C78 111.0(9) . . ?
C83 C82 C85 109.8(10) . . ?
C84 C82 C85 109.3(9) . . ?
C78 C82 C85 105.9(9) . . ?
C91 C86 C90 122(2) . . ?
C88 C86 C87 117(2) . . ?
C91 C86 C80 111.8(19) . . ?
C88 C86 C80 117.4(19) . . ?
C90 C86 C80 115.3(16) . . ?
C87 C86 C80 110.8(14) . . ?
C88 C86 C89 102.9(18) . . ?
C87 C86 C89 98.3(19) . . ?
C80 C86 C89 107.8(13) . . ?
C91 C86 C92 103(2) . . ?
C90 C86 C92 97(2) . . ?
C80 C86 C92 103.3(13) . . ?
C105 B1 C93 114.3(10) . . ?
C105 B1 C111 100.8(9) . . ?
C93 B1 C111 113.9(9) . . ?
C105 B1 C99 114.4(9) . . ?
C93 B1 C99 100.7(9) . . ?
C111 B1 C99 113.4(9) . . ?
C94 C93 C98 114.8(12) . . ?
C94 C93 B1 127.3(12) . . ?
C98 C93 B1 117.7(12) . . ?
F1 C94 C95 115.7(16) . . ?
F1 C94 C93 121.6(11) . . ?
C95 C94 C93 122.7(16) . . ?
C94 C95 F2 119.4(18) . . ?
C94 C95 C96 120.2(16) . . ?
F2 C95 C96 120.4(16) . . ?
C97 C96 F3 121.2(19) . . ?
C97 C96 C95 119.6(15) . . ?
F3 C96 C95 119(2) . . ?
C96 C97 F4 119.0(17) . . ?
C96 C97 C98 119.1(17) . . ?
F4 C97 C98 121.8(19) . . ?
F5 C98 C97 115.6(15) . . ?
F5 C98 C93 120.9(11) . . ?
C97 C98 C93 123.5(16) . . ?
C100 C99 C104 112.4(9) . . ?
C100 C99 B1 119.6(10) . . ?
C104 C99 B1 127.5(10) . . ?
C101 C100 F6 114.7(10) . . ?
C101 C100 C99 126.1(10) . . ?
F6 C100 C99 119.2(9) . . ?
F7 C101 C100 122.9(10) . . ?
F7 C101 C102 118.7(10) . . ?
C100 C101 C102 118.3(10) . . ?
C103 C102 F8 121.2(10) . . ?
C103 C102 C101 118.9(10) . . ?
F8 C102 C101 119.9(10) . . ?
C102 C103 F9 119.6(9) . . ?
C102 C103 C104 120.2(10) . . ?
F9 C103 C104 120.2(10) . . ?
F10 C104 C103 115.2(10) . . ?
F10 C104 C99 120.8(9) . . ?
C103 C104 C99 124.0(10) . . ?
C106 C105 C110 112.2(11) . . ?
C106 C105 B1 119.9(10) . . ?
C110 C105 B1 125.9(10) . . ?
F11 C106 C107 113.7(11) . . ?
F11 C106 C105 119.7(11) . . ?
C107 C106 C105 126.5(11) . . ?
C108 C107 F12 117.2(15) . . ?
C108 C107 C106 119.2(13) . . ?
F12 C107 C106 123.2(12) . . ?
C109 C108 F13 122.0(16) . . ?
C109 C108 C107 116.6(15) . . ?
F13 C108 C107 121.3(15) . . ?
C108 C109 C110 123.4(14) . . ?
C108 C109 F14 118.8(16) . . ?
C110 C109 F14 117.8(14) . . ?
F15 C110 C109 118.0(12) . . ?
F15 C110 C105 120.5(12) . . ?
C109 C110 C105 121.5(12) . . ?
C112 C111 C116 112.6(11) . . ?
C112 C111 B1 127.5(11) . . ?
C116 C111 B1 119.2(10) . . ?
F16 C112 C111 120.8(13) . . ?
F16 C112 C113 114.9(10) . . ?
C111 C112 C113 124.3(12) . . ?
F17 C113 C114 120.4(13) . . ?
F17 C113 C112 121.3(12) . . ?
C114 C113 C112 118.2(12) . . ?
C115 C114 C113 121.3(14) . . ?
C115 C114 F18 118.5(15) . . ?
C113 C114 F18 120.1(13) . . ?
C114 C115 F19 122.4(13) . . ?
C114 C115 C116 120.0(13) . . ?
F19 C115 C116 117.6(11) . . ?
F20 C116 C115 118.4(11) . . ?
F20 C116 C111 118.2(12) . . ?
C115 C116 C111 123.5(11) . . ?
C119 C118 C117 114.7(19) . . ?
C118 C119 C120 116.3(18) . . ?
C121 C120 C119 116.3(18) . . ?
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 N2 1.953(7) . ?
Al1 C52 1.970(10) . ?
Al1 N1 1.981(9) . ?
Al1 C11 1.985(9) . ?
N1 C5 1.339(13) . ?
N1 C1 1.343(13) . ?
C1 C2 1.392(17) . ?
C2 C3 1.38(2) . ?
C3 C4 1.38(2) . ?
C4 C5 1.402(16) . ?
N2 C10 1.336(10) . ?
N2 C6 1.336(10) . ?
C6 C7 1.384(12) . ?
C7 C8 1.370(13) . ?
C8 C9 1.369(13) . ?
C9 C10 1.370(11) . ?
C11 C12 1.452(11) . ?
C11 C15 1.472(11) . ?
C11 Fe1 2.131(8) . ?
C12 C13 1.439(11) . ?
C12 C21 1.476(12) . ?
C12 Fe1 2.083(9) . ?
C13 C14 1.387(11) . ?
C13 Fe1 2.020(8) . ?
C14 C15 1.447(11) . ?
C14 Fe1 2.030(8) . ?
C15 C35 1.492(12) . ?
C15 Fe1 2.051(8) . ?
Fe1 C16 2.024(9) . ?
Fe1 C19 2.035(9) . ?
Fe1 C17 2.045(9) . ?
Fe1 C18 2.045(9) . ?
Fe1 C20 2.052(11) . ?
C16 C20 1.369(16) . ?
C16 C17 1.445(16) . ?
C17 C18 1.424(14) . ?
C18 C19 1.365(12) . ?
C19 C20 1.364(13) . ?
C21 C26 1.373(12) . ?
C21 C22 1.387(12) . ?
C22 C23 1.404(12) . ?
C23 C24 1.370(12) . ?
C23 C27 1.551(13) . ?
C24 C25 1.391(13) . ?
C25 C26 1.394(13) . ?
C25 C31 1.554(15) . ?
C27 C30 1.513(13) . ?
C27 C29 1.522(13) . ?
C27 C28 1.542(12) . ?
C31 C33 1.405(17) . ?
C31 C34 1.516(18) . ?
C31 C32 1.540(17) . ?
C35 C40 1.365(12) . ?
C35 C36 1.388(12) . ?
C36 C37 1.393(13) . ?
C37 C38 1.364(14) . ?
C37 C41 1.538(14) . ?
C38 C39 1.386(15) . ?
C39 C40 1.419(15) . ?
C39 C45 1.475(18) . ?
C41 C44 1.517(14) . ?
C41 C42 1.521(14) . ?
C41 C43 1.551(15) . ?
C45 C51 1.24(6) . ?
C45 C46 1.37(3) . ?
C45 C48 1.49(3) . ?
C45 C49 1.57(5) . ?
C45 C47 1.57(4) . ?
C45 C50 1.78(5) . ?
C52 C53 1.451(12) . ?
C52 C56 1.462(12) . ?
C52 Fe2 2.095(9) . ?
C53 C54 1.420(12) . ?
C53 C62 1.486(12) . ?
C53 Fe2 2.047(10) . ?
C54 C55 1.394(12) . ?
C54 Fe2 2.011(11) . ?
C55 C56 1.419(13) . ?
C55 Fe2 2.011(10) . ?
C56 C76 1.484(12) . ?
C56 Fe2 2.061(9) . ?
Fe2 C60 2.007(17) . ?
Fe2 C59 2.025(12) . ?
Fe2 C61 2.032(17) . ?
Fe2 C57 2.035(14) . ?
Fe2 C58 2.067(12) . ?
C57 C58 1.363(17) . ?
C57 C61 1.395(17) . ?
C58 C59 1.470(18) . ?
C59 C60 1.39(2) . ?
C60 C61 1.35(3) . ?
C62 C67 1.390(12) . ?
C62 C63 1.409(12) . ?
C63 C64 1.383(11) . ?
C64 C65 1.420(12) . ?
C64 C68 1.528(13) . ?
C65 C66 1.393(13) . ?
C66 C67 1.375(12) . ?
C66 C72 1.539(13) . ?
C68 C71 1.488(12) . ?
C68 C70 1.494(13) . ?
C68 C69 1.507(15) . ?
C72 C74 1.495(15) . ?
C72 C75 1.515(15) . ?
C72 C73 1.522(15) . ?
C76 C77 1.370(12) . ?
C76 C81 1.374(12) . ?
C77 C78 1.391(12) . ?
C78 C79 1.373(13) . ?
C78 C82 1.533(14) . ?
C79 C80 1.397(15) . ?
C80 C81 1.409(14) . ?
C80 C86 1.532(16) . ?
C82 C83 1.503(14) . ?
C82 C84 1.529(12) . ?
C82 C85 1.546(14) . ?
C86 C91 1.45(4) . ?
C86 C88 1.45(4) . ?
C86 C90 1.46(4) . ?
C86 C87 1.50(3) . ?
C86 C89 1.74(3) . ?
C86 C92 1.76(3) . ?
B1 C105 1.628(16) . ?
B1 C93 1.636(16) . ?
B1 C111 1.658(17) . ?
B1 C99 1.660(15) . ?
C93 C94 1.364(17) . ?
C93 C98 1.396(16) . ?
C94 F1 1.353(15) . ?
C94 C95 1.363(17) . ?
C95 F2 1.364(16) . ?
C95 C96 1.37(2) . ?
C96 C97 1.34(2) . ?
C96 F3 1.372(15) . ?
C97 F4 1.348(17) . ?
C97 C98 1.367(18) . ?
C98 F5 1.339(14) . ?
C99 C100 1.369(13) . ?
C99 C104 1.382(13) . ?
C100 C101 1.355(14) . ?
C100 F6 1.361(11) . ?
C101 F7 1.337(11) . ?
C101 C102 1.383(13) . ?
C102 C103 1.339(13) . ?
C102 F8 1.360(10) . ?
C103 F9 1.358(10) . ?
C103 C104 1.372(13) . ?
C104 F10 1.348(10) . ?
C105 C106 1.373(14) . ?
C105 C110 1.384(14) . ?
C106 F11 1.343(12) . ?
C106 C107 1.356(16) . ?
C107 C108 1.353(18) . ?
C107 F12 1.355(14) . ?
C108 C109 1.349(19) . ?
C108 F13 1.351(15) . ?
C109 C110 1.370(18) . ?
C109 F14 1.388(14) . ?
C110 F15 1.364(13) . ?
C111 C112 1.390(14) . ?
C111 C116 1.395(14) . ?
C112 F16 1.344(12) . ?
C112 C113 1.398(16) . ?
C113 F17 1.324(12) . ?
C113 C114 1.344(16) . ?
C114 C115 1.326(16) . ?
C114 F18 1.347(14) . ?
C115 F19 1.367(12) . ?
C115 C116 1.385(15) . ?
C116 F20 1.356(12) . ?
C117 C118 1.549(18) . ?
C118 C119 1.486(18) . ?
C119 C120 1.510(17) . ?
C120 C121 1.493(18) . ?
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 N1 C1 C2 -2(2) . . . . ?
Al1 N1 C1 C2 174.3(13) . . . . ?
N1 C1 C2 C3 0(3) . . . . ?
C1 C2 C3 C4 3(3) . . . . ?
C2 C3 C4 C5 -2(3) . . . . ?
C1 N1 C5 C4 3.3(17) . . . . ?
Al1 N1 C5 C4 -173.3(9) . . . . ?
C3 C4 C5 N1 -1(2) . . . . ?
C10 N2 C6 C7 0.2(15) . . . . ?
Al1 N2 C6 C7 175.6(8) . . . . ?
N2 C6 C7 C8 0.1(17) . . . . ?
C6 C7 C8 C9 0.0(17) . . . . ?
C7 C8 C9 C10 -0.5(16) . . . . ?
C6 N2 C10 C9 -0.7(15) . . . . ?
Al1 N2 C10 C9 -176.3(8) . . . . ?
C8 C9 C10 N2 0.9(16) . . . . ?
C15 C11 C12 C13 -1.3(9) . . . . ?
Al1 C11 C12 C13 154.7(6) . . . . ?
Fe1 C11 C12 C13 -57.3(6) . . . . ?
C15 C11 C12 C21 177.8(8) . . . . ?
Al1 C11 C12 C21 -26.2(13) . . . . ?
Fe1 C11 C12 C21 121.8(9) . . . . ?
C15 C11 C12 Fe1 56.0(5) . . . . ?
Al1 C11 C12 Fe1 -147.9(7) . . . . ?
C11 C12 C13 C14 -0.2(9) . . . . ?
C21 C12 C13 C14 -179.4(7) . . . . ?
Fe1 C12 C13 C14 -60.3(6) . . . . ?
C11 C12 C13 Fe1 60.1(6) . . . . ?
C21 C12 C13 Fe1 -119.1(7) . . . . ?
C12 C13 C14 C15 1.7(10) . . . . ?
Fe1 C13 C14 C15 -59.6(6) . . . . ?
C12 C13 C14 Fe1 61.3(6) . . . . ?
C13 C14 C15 C11 -2.5(9) . . . . ?
Fe1 C14 C15 C11 -61.8(5) . . . . ?
C13 C14 C15 C35 175.0(8) . . . . ?
Fe1 C14 C15 C35 115.6(8) . . . . ?
C13 C14 C15 Fe1 59.3(6) . . . . ?
C12 C11 C15 C14 2.3(9) . . . . ?
Al1 C11 C15 C14 -157.0(6) . . . . ?
Fe1 C11 C15 C14 59.4(5) . . . . ?
C12 C11 C15 C35 -174.9(8) . . . . ?
Al1 C11 C15 C35 25.8(12) . . . . ?
Fe1 C11 C15 C35 -117.8(9) . . . . ?
C12 C11 C15 Fe1 -57.1(5) . . . . ?
Al1 C11 C15 Fe1 143.6(5) . . . . ?
C20 C16 C17 C18 0.8(12) . . . . ?
Fe1 C16 C17 C18 61.1(6) . . . . ?
C20 C16 C17 Fe1 -60.3(8) . . . . ?
C16 C17 C18 C19 -0.1(10) . . . . ?
Fe1 C17 C18 C19 60.2(7) . . . . ?
C16 C17 C18 Fe1 -60.3(6) . . . . ?
C17 C18 C19 C20 -0.6(11) . . . . ?
Fe1 C18 C19 C20 59.3(8) . . . . ?
C17 C18 C19 Fe1 -59.9(6) . . . . ?
C18 C19 C20 C16 1.1(12) . . . . ?
Fe1 C19 C20 C16 60.2(7) . . . . ?
C18 C19 C20 Fe1 -59.1(7) . . . . ?
C17 C16 C20 C19 -1.1(12) . . . . ?
Fe1 C16 C20 C19 -60.5(7) . . . . ?
C17 C16 C20 Fe1 59.4(8) . . . . ?
C13 C12 C21 C26 40.7(11) . . . . ?
C11 C12 C21 C26 -138.3(9) . . . . ?
Fe1 C12 C21 C26 -41.3(10) . . . . ?
C13 C12 C21 C22 -130.4(9) . . . . ?
C11 C12 C21 C22 50.6(13) . . . . ?
Fe1 C12 C21 C22 147.7(7) . . . . ?
C26 C21 C22 C23 -1.1(12) . . . . ?
C12 C21 C22 C23 170.0(7) . . . . ?
C21 C22 C23 C24 2.0(12) . . . . ?
C21 C22 C23 C27 -175.9(7) . . . . ?
C22 C23 C24 C25 -0.2(14) . . . . ?
C27 C23 C24 C25 177.7(9) . . . . ?
C23 C24 C25 C26 -2.3(16) . . . . ?
C23 C24 C25 C31 178.6(10) . . . . ?
C22 C21 C26 C25 -1.6(14) . . . . ?
C12 C21 C26 C25 -173.3(9) . . . . ?
C24 C25 C26 C21 3.3(15) . . . . ?
C31 C25 C26 C21 -177.7(10) . . . . ?
C24 C23 C27 C30 -16.9(12) . . . . ?
C22 C23 C27 C30 160.9(8) . . . . ?
C24 C23 C27 C29 -137.0(9) . . . . ?
C22 C23 C27 C29 40.8(11) . . . . ?
C24 C23 C27 C28 103.9(10) . . . . ?
C22 C23 C27 C28 -78.3(10) . . . . ?
C24 C25 C31 C33 -179.1(15) . . . . ?
C26 C25 C31 C33 2(2) . . . . ?
C24 C25 C31 C34 59.5(16) . . . . ?
C26 C25 C31 C34 -119.5(14) . . . . ?
C24 C25 C31 C32 -56.1(17) . . . . ?
C26 C25 C31 C32 124.8(13) . . . . ?
C14 C15 C35 C40 50.3(13) . . . . ?
C11 C15 C35 C40 -132.8(10) . . . . ?
Fe1 C15 C35 C40 133.8(9) . . . . ?
C14 C15 C35 C36 -124.0(9) . . . . ?
C11 C15 C35 C36 52.9(14) . . . . ?
Fe1 C15 C35 C36 -40.5(12) . . . . ?
C40 C35 C36 C37 0.6(15) . . . . ?
C15 C35 C36 C37 174.9(9) . . . . ?
C35 C36 C37 C38 -0.9(15) . . . . ?
C35 C36 C37 C41 -176.7(9) . . . . ?
C36 C37 C38 C39 1.4(18) . . . . ?
C41 C37 C38 C39 177.3(12) . . . . ?
C37 C38 C39 C40 -1(2) . . . . ?
C37 C38 C39 C45 -173.4(13) . . . . ?
C36 C35 C40 C39 -0.6(17) . . . . ?
C15 C35 C40 C39 -175.0(11) . . . . ?
C38 C39 C40 C35 1(2) . . . . ?
C45 C39 C40 C35 172.6(14) . . . . ?
C38 C37 C41 C44 53.2(14) . . . . ?
C36 C37 C41 C44 -131.2(11) . . . . ?
C38 C37 C41 C42 174.9(10) . . . . ?
C36 C37 C41 C42 -9.4(15) . . . . ?
C38 C37 C41 C43 -66.4(14) . . . . ?
C36 C37 C41 C43 109.2(12) . . . . ?
C38 C39 C45 C51 61(3) . . . . ?
C40 C39 C45 C51 -110(3) . . . . ?
C38 C39 C45 C46 -132.5(19) . . . . ?
C40 C39 C45 C46 56(2) . . . . ?
C38 C39 C45 C48 -15(3) . . . . ?
C40 C39 C45 C48 174(2) . . . . ?
C38 C39 C45 C49 -176(3) . . . . ?
C40 C39 C45 C49 13(3) . . . . ?
C38 C39 C45 C47 107(2) . . . . ?
C40 C39 C45 C47 -64(3) . . . . ?
C38 C39 C45 C50 -74(3) . . . . ?
C40 C39 C45 C50 114(2) . . . . ?
C56 C52 C53 C54 -0.7(11) . . . . ?
Al1 C52 C53 C54 175.8(7) . . . . ?
Fe2 C52 C53 C54 57.7(7) . . . . ?
C56 C52 C53 C62 173.6(10) . . . . ?
Al1 C52 C53 C62 -9.9(15) . . . . ?
Fe2 C52 C53 C62 -128.0(11) . . . . ?
C56 C52 C53 Fe2 -58.4(6) . . . . ?
Al1 C52 C53 Fe2 118.1(7) . . . . ?
C52 C53 C54 C55 0.2(12) . . . . ?
C62 C53 C54 C55 -174.7(9) . . . . ?
Fe2 C53 C54 C55 59.9(7) . . . . ?
C52 C53 C54 Fe2 -59.6(7) . . . . ?
C62 C53 C54 Fe2 125.5(9) . . . . ?
C53 C54 C55 C56 0.4(12) . . . . ?
Fe2 C54 C55 C56 60.9(8) . . . . ?
C53 C54 C55 Fe2 -60.6(7) . . . . ?
C54 C55 C56 C52 -0.8(12) . . . . ?
Fe2 C55 C56 C52 59.0(7) . . . . ?
C54 C55 C56 C76 174.6(9) . . . . ?
Fe2 C55 C56 C76 -125.6(9) . . . . ?
C54 C55 C56 Fe2 -59.8(7) . . . . ?
C53 C52 C56 C55 0.9(11) . . . . ?
Al1 C52 C56 C55 -175.4(7) . . . . ?
Fe2 C52 C56 C55 -57.2(7) . . . . ?
C53 C52 C56 C76 -173.9(10) . . . . ?
Al1 C52 C56 C76 9.7(15) . . . . ?
Fe2 C52 C56 C76 127.9(11) . . . . ?
C53 C52 C56 Fe2 58.2(6) . . . . ?
Al1 C52 C56 Fe2 -118.2(8) . . . . ?
C61 C57 C58 C59 2.2(15) . . . . ?
Fe2 C57 C58 C59 -57.7(8) . . . . ?
C61 C57 C58 Fe2 59.9(10) . . . . ?
C57 C58 C59 C60 -1.2(16) . . . . ?
Fe2 C58 C59 C60 -60.1(11) . . . . ?
C57 C58 C59 Fe2 58.9(9) . . . . ?
C58 C59 C60 C61 0(2) . . . . ?
Fe2 C59 C60 C61 -61.3(13) . . . . ?
C58 C59 C60 Fe2 61.1(10) . . . . ?
C59 C60 C61 C57 2(2) . . . . ?
Fe2 C60 C61 C57 -59.0(11) . . . . ?
C59 C60 C61 Fe2 60.7(13) . . . . ?
C58 C57 C61 C60 -2.5(19) . . . . ?
Fe2 C57 C61 C60 58.7(13) . . . . ?
C58 C57 C61 Fe2 -61.2(10) . . . . ?
C54 C53 C62 C67 -49.7(14) . . . . ?
C52 C53 C62 C67 136.5(11) . . . . ?
Fe2 C53 C62 C67 37.1(14) . . . . ?
C54 C53 C62 C63 122.5(10) . . . . ?
C52 C53 C62 C63 -51.3(15) . . . . ?
Fe2 C53 C62 C63 -150.6(8) . . . . ?
C67 C62 C63 C64 -0.3(14) . . . . ?
C53 C62 C63 C64 -172.6(9) . . . . ?
C62 C63 C64 C65 -2.4(13) . . . . ?
C62 C63 C64 C68 174.2(9) . . . . ?
C63 C64 C65 C66 2.3(14) . . . . ?
C68 C64 C65 C66 -174.3(9) . . . . ?
C64 C65 C66 C67 0.5(15) . . . . ?
C64 C65 C66 C72 178.6(9) . . . . ?
C65 C66 C67 C62 -3.4(15) . . . . ?
C72 C66 C67 C62 178.6(10) . . . . ?
C63 C62 C67 C66 3.3(15) . . . . ?
C53 C62 C67 C66 175.7(10) . . . . ?
C63 C64 C68 C71 31.4(13) . . . . ?
C65 C64 C68 C71 -152.2(10) . . . . ?
C63 C64 C68 C70 155.9(11) . . . . ?
C65 C64 C68 C70 -27.8(14) . . . . ?
C63 C64 C68 C69 -87.7(12) . . . . ?
C65 C64 C68 C69 88.6(12) . . . . ?
C67 C66 C72 C74 -124.6(12) . . . . ?
C65 C66 C72 C74 57.5(15) . . . . ?
C67 C66 C72 C75 -1.0(16) . . . . ?
C65 C66 C72 C75 -178.9(11) . . . . ?
C67 C66 C72 C73 116.2(12) . . . . ?
C65 C66 C72 C73 -61.7(14) . . . . ?
C55 C56 C76 C77 -118.3(11) . . . . ?
C52 C56 C76 C77 55.9(15) . . . . ?
Fe2 C56 C76 C77 154.9(8) . . . . ?
C55 C56 C76 C81 55.5(14) . . . . ?
C52 C56 C76 C81 -130.2(11) . . . . ?
Fe2 C56 C76 C81 -31.2(14) . . . . ?
C81 C76 C77 C78 -0.4(15) . . . . ?
C56 C76 C77 C78 173.6(9) . . . . ?
C76 C77 C78 C79 2.0(14) . . . . ?
C76 C77 C78 C82 -178.5(9) . . . . ?
C77 C78 C79 C80 -0.8(16) . . . . ?
C82 C78 C79 C80 179.7(10) . . . . ?
C78 C79 C80 C81 -1.9(17) . . . . ?
C78 C79 C80 C86 179.0(11) . . . . ?
C77 C76 C81 C80 -2.6(16) . . . . ?
C56 C76 C81 C80 -176.5(10) . . . . ?
C79 C80 C81 C76 3.6(17) . . . . ?
C86 C80 C81 C76 -177.3(11) . . . . ?
C79 C78 C82 C83 -147.4(10) . . . . ?
C77 C78 C82 C83 33.2(13) . . . . ?
C79 C78 C82 C84 -25.8(14) . . . . ?
C77 C78 C82 C84 154.7(10) . . . . ?
C79 C78 C82 C85 92.7(11) . . . . ?
C77 C78 C82 C85 -86.7(11) . . . . ?
C79 C80 C86 C91 51(2) . . . . ?
C81 C80 C86 C91 -128(2) . . . . ?
C79 C80 C86 C88 14(3) . . . . ?
C81 C80 C86 C88 -165.1(19) . . . . ?
C79 C80 C86 C90 -164(2) . . . . ?
C81 C80 C86 C90 17(3) . . . . ?
C79 C80 C86 C87 -124(2) . . . . ?
C81 C80 C86 C87 57(2) . . . . ?
C79 C80 C86 C89 129.4(15) . . . . ?
C81 C80 C86 C89 -49.6(17) . . . . ?
C79 C80 C86 C92 -59.9(18) . . . . ?
C81 C80 C86 C92 121.1(16) . . . . ?
C105 B1 C93 C94 -15.3(16) . . . . ?
C111 B1 C93 C94 -130.5(12) . . . . ?
C99 B1 C93 C94 107.8(12) . . . . ?
C105 B1 C93 C98 170.3(10) . . . . ?
C111 B1 C93 C98 55.2(13) . . . . ?
C99 B1 C93 C98 -66.5(12) . . . . ?
C98 C93 C94 F1 176.7(10) . . . . ?
B1 C93 C94 F1 2.3(18) . . . . ?
C98 C93 C94 C95 -2.1(17) . . . . ?
B1 C93 C94 C95 -176.5(11) . . . . ?
F1 C94 C95 F2 1.5(17) . . . . ?
C93 C94 C95 F2 -179.6(11) . . . . ?
F1 C94 C95 C96 -178.9(12) . . . . ?
C93 C94 C95 C96 0(2) . . . . ?
C94 C95 C96 C97 2(2) . . . . ?
F2 C95 C96 C97 -178.6(13) . . . . ?
C94 C95 C96 F3 -179.2(11) . . . . ?
F2 C95 C96 F3 0(2) . . . . ?
F3 C96 C97 F4 0(2) . . . . ?
C95 C96 C97 F4 178.5(12) . . . . ?
F3 C96 C97 C98 179.7(11) . . . . ?
C95 C96 C97 C98 -1(2) . . . . ?
C96 C97 C98 F5 179.3(13) . . . . ?
F4 C97 C98 F5 -0.6(18) . . . . ?
C96 C97 C98 C93 -1(2) . . . . ?
F4 C97 C98 C93 179.2(11) . . . . ?
C94 C93 C98 F5 -177.7(10) . . . . ?
B1 C93 C98 F5 -2.6(16) . . . . ?
C94 C93 C98 C97 2.6(17) . . . . ?
B1 C93 C98 C97 177.6(11) . . . . ?
C105 B1 C99 C100 59.5(14) . . . . ?
C93 B1 C99 C100 -63.6(13) . . . . ?
C111 B1 C99 C100 174.3(9) . . . . ?
C105 B1 C99 C104 -129.4(12) . . . . ?
C93 B1 C99 C104 107.6(12) . . . . ?
C111 B1 C99 C104 -14.6(15) . . . . ?
C104 C99 C100 C101 -1.7(17) . . . . ?
B1 C99 C100 C101 170.7(11) . . . . ?
C104 C99 C100 F6 -179.5(9) . . . . ?
B1 C99 C100 F6 -7.1(15) . . . . ?
F6 C100 C101 F7 -1.5(18) . . . . ?
C99 C100 C101 F7 -179.3(11) . . . . ?
F6 C100 C101 C102 -179.1(10) . . . . ?
C99 C100 C101 C102 3.1(19) . . . . ?
F7 C101 C102 C103 -179.6(11) . . . . ?
C100 C101 C102 C103 -1.9(19) . . . . ?
F7 C101 C102 F8 0.9(18) . . . . ?
C100 C101 C102 F8 178.6(11) . . . . ?
F8 C102 C103 F9 -0.6(17) . . . . ?
C101 C102 C103 F9 179.9(10) . . . . ?
F8 C102 C103 C104 179.1(10) . . . . ?
C101 C102 C103 C104 -0.4(18) . . . . ?
C102 C103 C104 F10 -177.9(10) . . . . ?
F9 C103 C104 F10 1.7(15) . . . . ?
C102 C103 C104 C99 1.8(17) . . . . ?
F9 C103 C104 C99 -178.5(9) . . . . ?
C100 C99 C104 F10 178.9(9) . . . . ?
B1 C99 C104 F10 7.3(16) . . . . ?
C100 C99 C104 C103 -0.8(15) . . . . ?
B1 C99 C104 C103 -172.4(10) . . . . ?
C93 B1 C105 C106 -55.8(16) . . . . ?
C111 B1 C105 C106 66.8(13) . . . . ?
C99 B1 C105 C106 -171.2(11) . . . . ?
C93 B1 C105 C110 141.6(13) . . . . ?
C111 B1 C105 C110 -95.8(15) . . . . ?
C99 B1 C105 C110 26.2(19) . . . . ?
C110 C105 C106 F11 176.1(12) . . . . ?
B1 C105 C106 F11 11.3(19) . . . . ?
C110 C105 C106 C107 -1(2) . . . . ?
B1 C105 C106 C107 -165.5(15) . . . . ?
F11 C106 C107 C108 -170.3(17) . . . . ?
C105 C106 C107 C108 7(3) . . . . ?
F11 C106 C107 F12 3(2) . . . . ?
C105 C106 C107 F12 179.6(15) . . . . ?
F12 C107 C108 C109 -179.6(18) . . . . ?
C106 C107 C108 C109 -6(3) . . . . ?
F12 C107 C108 F13 0(3) . . . . ?
C106 C107 C108 F13 173.6(17) . . . . ?
F13 C108 C109 C110 -179.4(18) . . . . ?
C107 C108 C109 C110 1(3) . . . . ?
F13 C108 C109 F14 2(3) . . . . ?
C107 C108 C109 F14 -178.0(18) . . . . ?
C108 C109 C110 F15 -177.8(19) . . . . ?
F14 C109 C110 F15 1(3) . . . . ?
C108 C109 C110 C105 6(3) . . . . ?
F14 C109 C110 C105 -175.8(15) . . . . ?
C106 C105 C110 F15 178.3(13) . . . . ?
B1 C105 C110 F15 -18(2) . . . . ?
C106 C105 C110 C109 -5(2) . . . . ?
B1 C105 C110 C109 158.4(15) . . . . ?
C105 B1 C111 C112 -107.1(12) . . . . ?
C93 B1 C111 C112 15.8(16) . . . . ?
C99 B1 C111 C112 130.2(11) . . . . ?
C105 B1 C111 C116 62.4(12) . . . . ?
C93 B1 C111 C116 -174.7(10) . . . . ?
C99 B1 C111 C116 -60.3(13) . . . . ?
C116 C111 C112 F16 -176.2(10) . . . . ?
B1 C111 C112 F16 -6.1(18) . . . . ?
C116 C111 C112 C113 4.0(18) . . . . ?
B1 C111 C112 C113 174.1(11) . . . . ?
F16 C112 C113 F17 -0.6(17) . . . . ?
C111 C112 C113 F17 179.2(11) . . . . ?
F16 C112 C113 C114 176.5(11) . . . . ?
C111 C112 C113 C114 -4(2) . . . . ?
F17 C113 C114 C115 178.1(12) . . . . ?
C112 C113 C114 C115 1(2) . . . . ?
F17 C113 C114 F18 -2(2) . . . . ?
C112 C113 C114 F18 -178.8(11) . . . . ?
C113 C114 C115 F19 179.9(12) . . . . ?
F18 C114 C115 F19 0(2) . . . . ?
C113 C114 C115 C116 1(2) . . . . ?
F18 C114 C115 C116 -179.3(11) . . . . ?
C114 C115 C116 F20 179.1(11) . . . . ?
F19 C115 C116 F20 0.1(17) . . . . ?
C114 C115 C116 C111 0(2) . . . . ?
F19 C115 C116 C111 -179.4(10) . . . . ?
C112 C111 C116 F20 178.6(10) . . . . ?
B1 C111 C116 F20 7.6(16) . . . . ?
C112 C111 C116 C115 -1.9(17) . . . . ?
B1 C111 C116 C115 -172.9(11) . . . . ?
C117 C118 C119 C120 158(3) . . . . ?
C118 C119 C120 C121 88(4) . . . . ?
