#------------------------------------------------------------------------------
#$Date: 2022-09-06 12:58:15 +0300 (Tue, 06 Sep 2022) $
#$Revision: 277663 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/74/1567416.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_1567416
loop_
_publ_author_name
'Dhara, Debabrata'
'Fantuzzi, Felipe'
'Härterich, Marcel'
'Dewhurst, Rian D.'
'Krummenacher, Ivo'
'Arrowsmith, Merle'
'Pranckevicius, Conor'
'Braunschweig, Holger'
_publ_section_title
;
 Stepwise reduction of a base-stabilised ferrocenyl aluminium(iii)
 dihalide for the synthesis of structurally-diverse dialane species
;
_journal_issue                   33
_journal_name_full               'Chemical Science'
_journal_page_first              9693
_journal_page_last               9700
_journal_paper_doi               10.1039/D2SC02783F
_journal_volume                  13
_journal_year                    2022
_chemical_formula_moiety         'C45 H61 Al Fe I2 N2'
_chemical_formula_sum            'C45 H61 Al Fe I2 N2'
_chemical_formula_weight         966.58
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-11-06
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-04-17 deposited with the CCDC.	2022-08-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.503(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.6116(8)
_cell_length_b                   14.2020(7)
_cell_length_c                   20.0432(11)
_cell_measurement_reflns_used    4978
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      20.96
_cell_measurement_theta_min      2.52
_cell_volume                     4597.8(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1048
_diffrn_reflns_av_unetI/netI     0.0863
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            39832
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.681
_diffrn_source                   'rotating anode'
_exptl_absorpt_coefficient_mu    1.720
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6163
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_description       block
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.212
_exptl_crystal_size_mid          0.167
_exptl_crystal_size_min          0.159
_refine_diff_density_max         0.687
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         8068
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0894
_refine_ls_R_factor_gt           0.0466
_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)+(0.0132P)²+10.3606P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.1200
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5289
_reflns_number_total             8068
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc02783f2.cif
_cod_data_source_block           copr110_0m
_cod_depositor_comments
'Adding full bibliography for 1567415--1567421.cif.'
_cod_database_code               1567416
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_refinement_description
;
1. Others
 Sof(C25A)=Sof(H25D)=Sof(H25E)=Sof(H25F)=Sof(C24A)=Sof(H24D)=Sof(H24E)=
 Sof(H24F)=Sof(C26A)=Sof(H26D)=Sof(H26E)=Sof(H26F)=1-FVAR(1)
 Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=
 Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=FVAR(1)
2.a Me refined with riding coordinates:
 C25(H25A,H25B,H25C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C25A(H25D,H25E,
 H25F), C24A(H24D,H24E,H24F), C26A(H26D,H26E,H26F)
2.b Aromatic/amide H refined with riding coordinates:
 C10(H13), C11(H14), C14(H35), C16(H25), C18(H15), C27(H40), C28(H39),
 C29(H38), C30(H36), C31(H37), C33(H41), C39(H51), C45(H61)
2.c Idealised Me refined as rotating group:
 C2(H3,H1,H2), C5(H6,H5,H4), C6(H7,H8,H9), C7(H10,H11,H12), C20(H17,H16,H18),
 C21(H19,H21,H20), C22(H24,H23,H22), C36(H43,H42,H44), C37(H47,H46,H45),
 C38(H50,H49,H48), C42(H53,H54,H52), C43(H55,H57,H56), C44(H59,H58,H60)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.92246(2) 0.38304(3) 0.62498(2) 0.04776(15) Uani 1 1 d . . . . .
I2 I 0.75610(3) 0.20888(3) 0.49682(2) 0.04537(14) Uani 1 1 d . . . . .
Fe1 Fe 0.69866(5) 0.29643(6) 0.69731(4) 0.0319(2) Uani 1 1 d . . . . .
Al1 Al 0.76969(10) 0.36934(12) 0.55778(9) 0.0298(4) Uani 1 1 d . . . . .
N1 N 0.6968(3) 0.5225(3) 0.4516(2) 0.0319(11) Uani 1 1 d . . . . .
N2 N 0.8054(3) 0.4599(3) 0.4296(2) 0.0356(12) Uani 1 1 d . . . . .
C1 C 0.7580(3) 0.4591(4) 0.4766(3) 0.0315(14) Uani 1 1 d . . . . .
C2 C 0.6325(3) 0.5536(4) 0.4864(3) 0.0416(16) Uani 1 1 d . . . . .
H3 H 0.636066 0.516075 0.528018 0.062 Uiso 1 1 calc R U . . .
H1 H 0.577735 0.545130 0.455562 0.062 Uiso 1 1 calc R U . . .
H2 H 0.640798 0.620249 0.498736 0.062 Uiso 1 1 calc R U . . .
C3 C 0.7061(4) 0.5601(5) 0.3901(3) 0.0448(17) Uani 1 1 d . . . . .
C4 C 0.7743(4) 0.5213(5) 0.3766(3) 0.0459(17) Uani 1 1 d . . . . .
C5 C 0.8791(4) 0.4022(5) 0.4321(3) 0.0452(17) Uani 1 1 d . . . . .
H6 H 0.890773 0.364254 0.474104 0.068 Uiso 1 1 calc R U . . .
H5 H 0.926449 0.443253 0.431864 0.068 Uiso 1 1 calc R U . . .
H4 H 0.869372 0.360581 0.392047 0.068 Uiso 1 1 calc R U . . .
C6 C 0.8144(4) 0.5358(5) 0.3179(4) 0.059(2) Uani 1 1 d . . . . .
H7 H 0.784027 0.584155 0.287178 0.089 Uiso 1 1 calc R U . . .
H8 H 0.813700 0.476644 0.292694 0.089 Uiso 1 1 calc R U . . .
H9 H 0.871800 0.556308 0.335505 0.089 Uiso 1 1 calc R U . . .
C7 C 0.6448(5) 0.6266(6) 0.3488(4) 0.084(3) Uani 1 1 d . . . . .
H10 H 0.671629 0.663985 0.319014 0.126 Uiso 1 1 calc R U . . .
H11 H 0.623825 0.668643 0.379620 0.126 Uiso 1 1 calc R U . . .
H12 H 0.598724 0.590958 0.320579 0.126 Uiso 1 1 calc R U . . .
C8 C 0.6894(3) 0.3889(4) 0.6147(3) 0.0272(13) Uani 1 1 d . . . . .
C9 C 0.7094(3) 0.4387(4) 0.6801(3) 0.0295(13) Uani 1 1 d . . . . .
C10 C 0.6468(3) 0.4213(4) 0.7162(3) 0.0355(14) Uani 1 1 d . . . . .
H13 H 0.645723 0.445713 0.760073 0.043 Uiso 1 1 calc R U . . .
C11 C 0.5867(3) 0.3620(4) 0.6759(3) 0.0336(14) Uani 1 1 d . . . . .
H14 H 0.538363 0.339363 0.688326 0.040 Uiso 1 1 calc R U . . .
C12 C 0.6106(3) 0.3414(4) 0.6131(3) 0.0296(13) Uani 1 1 d . . . . .
C13 C 0.5552(3) 0.2859(4) 0.5588(3) 0.0284(13) Uani 1 1 d . . . . .
C14 C 0.5069(3) 0.2140(4) 0.5763(3) 0.0335(14) Uani 1 1 d . . . . .
H35 H 0.516122 0.195169 0.622990 0.040 Uiso 1 1 calc R U . . .
C15 C 0.4456(4) 0.1689(4) 0.5277(3) 0.0369(15) Uani 1 1 d . . . . .
C16 C 0.4363(4) 0.1960(4) 0.4591(3) 0.0405(16) Uani 1 1 d . . . . .
H25 H 0.395287 0.165400 0.425066 0.049 Uiso 1 1 calc R U . . .
C17 C 0.4842(3) 0.2659(4) 0.4384(3) 0.0353(15) Uani 1 1 d . . . . .
C18 C 0.5441(3) 0.3093(4) 0.4893(3) 0.0322(14) Uani 1 1 d . . . . .
H15 H 0.578511 0.356148 0.476524 0.039 Uiso 1 1 calc R U . . .
C19 C 0.4728(4) 0.2900(5) 0.3623(3) 0.0384(15) Uani 1 1 d . . . . .
C20 C 0.5130(5) 0.2145(6) 0.3277(4) 0.075(3) Uani 1 1 d . . . . .
H17 H 0.485213 0.154154 0.330143 0.112 Uiso 1 1 calc R U . . .
H16 H 0.571626 0.208950 0.351116 0.112 Uiso 1 1 calc R U . . .
H18 H 0.508255 0.231512 0.279595 0.112 Uiso 1 1 calc R U . . .
C21 C 0.5131(6) 0.3844(5) 0.3516(4) 0.075(3) Uani 1 1 d . . . . .
H19 H 0.572986 0.380518 0.370521 0.113 Uiso 1 1 calc R U . . .
H21 H 0.489817 0.434449 0.374983 0.113 Uiso 1 1 calc R U . . .
H20 H 0.502191 0.398327 0.302407 0.113 Uiso 1 1 calc R U . . .
C22 C 0.3815(5) 0.2977(8) 0.3264(4) 0.095(3) Uani 1 1 d . . . . .
H24 H 0.376253 0.313305 0.277966 0.143 Uiso 1 1 calc R U . . .
H23 H 0.355622 0.347195 0.348284 0.143 Uiso 1 1 calc R U . . .
H22 H 0.354006 0.237446 0.329915 0.143 Uiso 1 1 calc R U . . .
C23 C 0.3919(4) 0.0912(5) 0.5486(4) 0.0541(19) Uani 1 1 d . . . . .
C27 C 0.8060(4) 0.2478(5) 0.7589(4) 0.056(2) Uani 1 1 d . . . . .
H40 H 0.853042 0.285535 0.777799 0.067 Uiso 1 1 calc R U . . .
C28 C 0.7392(5) 0.2300(5) 0.7893(4) 0.059(2) Uani 1 1 d . . . . .
H39 H 0.733718 0.252891 0.832535 0.071 Uiso 1 1 calc R U . . .
C29 C 0.6823(5) 0.1727(5) 0.7447(4) 0.056(2) Uani 1 1 d . . . . .
H38 H 0.631335 0.150067 0.752317 0.068 Uiso 1 1 calc R U . . .
C30 C 0.7138(4) 0.1547(5) 0.6871(4) 0.0486(18) Uani 1 1 d . . . . .
H36 H 0.687644 0.118015 0.648474 0.058 Uiso 1 1 calc R U . . .
C31 C 0.7912(4) 0.2005(5) 0.6959(4) 0.0482(18) Uani 1 1 d . . . . .
H37 H 0.826538 0.199279 0.664917 0.058 Uiso 1 1 calc R U . . .
C32 C 0.7777(3) 0.5070(4) 0.7047(3) 0.0328(14) Uani 1 1 d . . . . .
C33 C 0.7972(3) 0.5743(4) 0.6608(3) 0.0361(15) Uani 1 1 d . . . . .
H41 H 0.769137 0.573582 0.613744 0.043 Uiso 1 1 calc R U . . .
C34 C 0.8571(4) 0.6429(4) 0.6844(3) 0.0388(15) Uani 1 1 d . . . . .
C35 C 0.8787(4) 0.7186(5) 0.6363(3) 0.0454(17) Uani 1 1 d . . . . .
C36 C 0.8566(6) 0.8151(6) 0.6592(5) 0.095(3) Uani 1 1 d . . . . .
H43 H 0.894981 0.831755 0.702613 0.143 Uiso 1 1 calc R U . . .
H42 H 0.799915 0.814136 0.665513 0.143 Uiso 1 1 calc R U . . .
H44 H 0.860800 0.861874 0.624159 0.143 Uiso 1 1 calc R U . . .
C37 C 0.8296(6) 0.7075(6) 0.5633(4) 0.101(4) Uani 1 1 d . . . . .
H47 H 0.840153 0.761443 0.536037 0.151 Uiso 1 1 calc R U . . .
H46 H 0.770449 0.704613 0.562525 0.151 Uiso 1 1 calc R U . . .
H45 H 0.846313 0.649379 0.543955 0.151 Uiso 1 1 calc R U . . .
C38 C 0.9698(5) 0.7141(7) 0.6384(6) 0.111(4) Uani 1 1 d . . . . .
H50 H 1.001517 0.734753 0.683578 0.167 Uiso 1 1 calc R U . . .
H49 H 0.982114 0.755441 0.602909 0.167 Uiso 1 1 calc R U . . .
H48 H 0.985049 0.649258 0.630100 0.167 Uiso 1 1 calc R U . . .
C39 C 0.8981(4) 0.6419(5) 0.7533(3) 0.0430(16) Uani 1 1 d . . . . .
H51 H 0.939447 0.687881 0.769949 0.052 Uiso 1 1 calc R U . . .
C40 C 0.8801(4) 0.5746(5) 0.7989(3) 0.0405(16) Uani 1 1 d . . . . .
C41 C 0.9297(4) 0.5743(6) 0.8740(4) 0.058(2) Uani 1 1 d . . . . .
C42 C 0.9125(6) 0.6664(7) 0.9075(4) 0.098(3) Uani 1 1 d . . . . .
H53 H 0.927380 0.719609 0.881659 0.147 Uiso 1 1 calc R U . . .
H54 H 0.945469 0.668591 0.954843 0.147 Uiso 1 1 calc R U . . .
H52 H 0.853522 0.669999 0.907325 0.147 Uiso 1 1 calc R U . . .
C43 C 0.9042(5) 0.4940(7) 0.9144(4) 0.105(4) Uani 1 1 d . . . . .
H55 H 0.844221 0.496400 0.910209 0.157 Uiso 1 1 calc R U . . .
H57 H 0.932980 0.499668 0.962788 0.157 Uiso 1 1 calc R U . . .
H56 H 0.918735 0.433869 0.896237 0.157 Uiso 1 1 calc R U . . .
C44 C 1.0215(4) 0.5690(7) 0.8760(4) 0.086(3) Uani 1 1 d . . . . .
H59 H 1.032554 0.513007 0.850995 0.129 Uiso 1 1 calc R U . . .
H58 H 1.053101 0.565237 0.923755 0.129 Uiso 1 1 calc R U . . .
H60 H 1.038142 0.625461 0.854461 0.129 Uiso 1 1 calc R U . . .
C45 C 0.8196(3) 0.5079(4) 0.7733(3) 0.0363(15) Uani 1 1 d . . . . .
H61 H 0.806603 0.461769 0.803443 0.044 Uiso 1 1 calc R U . . .
C25 C 0.4407(8) 0.0156(9) 0.5895(8) 0.101(6) Uani 0.746(12) 1 d . . P A 1
H25A H 0.403268 -0.031613 0.601146 0.151 Uiso 0.746(12) 1 calc R U P A 1
H25B H 0.476270 -0.014088 0.562739 0.151 Uiso 0.746(12) 1 calc R U P A 1
H25C H 0.475186 0.042266 0.631665 0.151 Uiso 0.746(12) 1 calc R U P A 1
C24 C 0.3379(7) 0.1381(8) 0.5943(7) 0.089(5) Uani 0.746(12) 1 d . . P A 1
H24A H 0.304516 0.188813 0.568511 0.134 Uiso 0.746(12) 1 calc R U P A 1
H24B H 0.301251 0.090626 0.606968 0.134 Uiso 0.746(12) 1 calc R U P A 1
H24C H 0.374208 0.163927 0.635941 0.134 Uiso 0.746(12) 1 calc R U P A 1
C26 C 0.3295(9) 0.0477(10) 0.4871(7) 0.112(6) Uani 0.746(12) 1 d . . P A 1
H26A H 0.296961 0.097966 0.459919 0.169 Uiso 0.746(12) 1 calc R U P A 1
H26B H 0.359414 0.012612 0.458430 0.169 Uiso 0.746(12) 1 calc R U P A 1
H26C H 0.292313 0.004956 0.503938 0.169 Uiso 0.746(12) 1 calc R U P A 1
C25A C 0.4128(16) 0.074(2) 0.6247(13) 0.043(8) Uiso 0.254(12) 1 d . . P A 2
H25D H 0.472700 0.065036 0.640969 0.064 Uiso 0.254(12) 1 calc R U P A 2
H25E H 0.395071 0.127619 0.648192 0.064 Uiso 0.254(12) 1 calc R U P A 2
H25F H 0.384159 0.016801 0.634590 0.064 Uiso 0.254(12) 1 calc R U P A 2
C24A C 0.3076(17) 0.105(2) 0.5189(16) 0.051(8) Uiso 0.254(12) 1 d . . P A 2
H24D H 0.299854 0.115557 0.469484 0.077 Uiso 0.254(12) 1 calc R U P A 2
H24E H 0.276531 0.048560 0.526356 0.077 Uiso 0.254(12) 1 calc R U P A 2
H24F H 0.287442 0.159378 0.539958 0.077 Uiso 0.254(12) 1 calc R U P A 2
C26A C 0.4226(17) -0.0085(18) 0.5160(16) 0.052(9) Uiso 0.254(12) 1 d . . P A 2
H26D H 0.481563 -0.019163 0.536182 0.078 Uiso 0.254(12) 1 calc R U P A 2
H26E H 0.390423 -0.061818 0.526730 0.078 Uiso 0.254(12) 1 calc R U P A 2
H26F H 0.413740 -0.002324 0.466089 0.078 Uiso 0.254(12) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
N N 0.0061 0.0033 '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'
I I -0.4742 1.8119 '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
C9 Fe1 C8 41.1(2) . . ?
C10 Fe1 C8 69.2(2) . . ?
C10 Fe1 C9 40.4(2) . . ?
C10 Fe1 C12 68.5(2) . . ?
C10 Fe1 C29 123.5(3) . . ?
C10 Fe1 C31 157.6(3) . . ?
C11 Fe1 C8 69.6(2) . . ?
C11 Fe1 C9 68.1(2) . . ?
C11 Fe1 C10 40.4(2) . . ?
C11 Fe1 C12 41.1(2) . . ?
C11 Fe1 C27 155.6(3) . . ?
C11 Fe1 C28 119.6(3) . . ?
C11 Fe1 C29 106.1(3) . . ?
C11 Fe1 C30 123.9(3) . . ?
C11 Fe1 C31 161.6(3) . . ?
C12 Fe1 C8 41.4(2) . . ?
C12 Fe1 C9 68.4(2) . . ?
C27 Fe1 C8 125.8(3) . . ?
C27 Fe1 C9 109.6(3) . . ?
C27 Fe1 C10 121.9(3) . . ?
C27 Fe1 C12 162.7(3) . . ?
C27 Fe1 C28 40.4(3) . . ?
C27 Fe1 C29 67.7(3) . . ?
C27 Fe1 C30 67.5(3) . . ?
C27 Fe1 C31 40.0(3) . . ?
C28 Fe1 C8 162.5(3) . . ?
C28 Fe1 C9 125.5(3) . . ?
C28 Fe1 C10 107.4(3) . . ?
C28 Fe1 C12 154.8(3) . . ?
C28 Fe1 C29 40.1(3) . . ?
C28 Fe1 C30 67.2(3) . . ?
C28 Fe1 C31 67.4(3) . . ?
C29 Fe1 C8 156.1(3) . . ?
C29 Fe1 C9 160.8(3) . . ?
C29 Fe1 C12 120.0(3) . . ?
C29 Fe1 C31 67.6(3) . . ?
C30 Fe1 C8 121.8(2) . . ?
C30 Fe1 C9 158.3(3) . . ?
C30 Fe1 C10 160.0(3) . . ?
C30 Fe1 C12 107.6(3) . . ?
C30 Fe1 C29 40.0(3) . . ?
C30 Fe1 C31 40.3(3) . . ?
C31 Fe1 C8 108.8(2) . . ?
C31 Fe1 C9 123.5(2) . . ?
C31 Fe1 C12 125.7(3) . . ?
I2 Al1 I1 106.30(6) . . ?
C1 Al1 I1 105.50(17) . . ?
C1 Al1 I2 101.16(17) . . ?
C8 Al1 I1 113.75(17) . . ?
C8 Al1 I2 113.89(18) . . ?
C8 Al1 C1 115.0(2) . . ?
C1 N1 C2 125.7(5) . . ?
C1 N1 C3 110.8(5) . . ?
C3 N1 C2 123.4(5) . . ?
C1 N2 C4 111.5(5) . . ?
C1 N2 C5 125.9(5) . . ?
C4 N2 C5 122.6(5) . . ?
N1 C1 Al1 129.1(4) . . ?
N2 C1 Al1 126.5(4) . . ?
N2 C1 N1 103.9(5) . . ?
N1 C2 H3 109.5 . . ?
N1 C2 H1 109.5 . . ?
N1 C2 H2 109.5 . . ?
H3 C2 H1 109.5 . . ?
H3 C2 H2 109.5 . . ?
H1 C2 H2 109.5 . . ?
N1 C3 C7 122.4(6) . . ?
C4 C3 N1 107.2(5) . . ?
C4 C3 C7 130.3(6) . . ?
N2 C4 C6 122.6(6) . . ?
C3 C4 N2 106.6(5) . . ?
C3 C4 C6 130.8(6) . . ?
N2 C5 H6 109.5 . . ?
N2 C5 H5 109.5 . . ?
N2 C5 H4 109.5 . . ?
H6 C5 H5 109.5 . . ?
H6 C5 H4 109.5 . . ?
H5 C5 H4 109.5 . . ?
C4 C6 H7 109.5 . . ?
C4 C6 H8 109.5 . . ?
C4 C6 H9 109.5 . . ?
H7 C6 H8 109.5 . . ?
H7 C6 H9 109.5 . . ?
H8 C6 H9 109.5 . . ?
C3 C7 H10 109.5 . . ?
C3 C7 H11 109.5 . . ?
C3 C7 H12 109.5 . . ?
H10 C7 H11 109.5 . . ?
H10 C7 H12 109.5 . . ?
H11 C7 H12 109.5 . . ?
Al1 C8 Fe1 115.9(3) . . ?
C9 C8 Fe1 68.5(3) . . ?
C9 C8 Al1 123.2(4) . . ?
C9 C8 C12 104.9(5) . . ?
C12 C8 Fe1 68.2(3) . . ?
C12 C8 Al1 130.1(4) . . ?
C8 C9 Fe1 70.5(3) . . ?
C8 C9 C32 127.6(5) . . ?
C10 C9 Fe1 69.1(3) . . ?
C10 C9 C8 109.5(5) . . ?
C10 C9 C32 122.5(5) . . ?
C32 C9 Fe1 132.2(4) . . ?
Fe1 C10 H13 126.0 . . ?
C9 C10 Fe1 70.5(3) . . ?
C9 C10 H13 125.7 . . ?
C11 C10 Fe1 69.4(3) . . ?
C11 C10 C9 108.6(5) . . ?
C11 C10 H13 125.7 . . ?
Fe1 C11 H14 125.2 . . ?
C10 C11 Fe1 70.2(3) . . ?
C10 C11 H14 125.7 . . ?
C10 C11 C12 108.7(5) . . ?
C12 C11 Fe1 70.4(3) . . ?
C12 C11 H14 125.7 . . ?
C8 C12 Fe1 70.4(3) . . ?
C8 C12 C13 131.4(5) . . ?
C11 C12 Fe1 68.5(3) . . ?
C11 C12 C8 108.3(5) . . ?
C11 C12 C13 120.2(5) . . ?
C13 C12 Fe1 129.7(4) . . ?
C14 C13 C12 120.1(5) . . ?
C14 C13 C18 118.3(5) . . ?
C18 C13 C12 121.3(5) . . ?
C13 C14 H35 118.9 . . ?
C15 C14 C13 122.1(6) . . ?
C15 C14 H35 118.9 . . ?
C14 C15 C16 117.1(6) . . ?
C14 C15 C23 121.1(6) . . ?
C16 C15 C23 121.8(6) . . ?
C15 C16 H25 118.4 . . ?
C17 C16 C15 123.2(6) . . ?
C17 C16 H25 118.4 . . ?
C16 C17 C19 120.6(5) . . ?
C18 C17 C16 117.3(6) . . ?
C18 C17 C19 122.1(6) . . ?
C13 C18 H15 119.0 . . ?
C17 C18 C13 121.9(6) . . ?
C17 C18 H15 119.1 . . ?
C17 C19 C21 112.2(5) . . ?
C20 C19 C17 109.4(5) . . ?
C20 C19 C21 107.5(6) . . ?
C20 C19 C22 109.4(6) . . ?
C22 C19 C17 111.4(5) . . ?
C22 C19 C21 106.8(6) . . ?
C19 C20 H17 109.5 . . ?
C19 C20 H16 109.5 . . ?
C19 C20 H18 109.5 . . ?
H17 C20 H16 109.5 . . ?
H17 C20 H18 109.5 . . ?
H16 C20 H18 109.5 . . ?
C19 C21 H19 109.5 . . ?
C19 C21 H21 109.5 . . ?
C19 C21 H20 109.5 . . ?
H19 C21 H21 109.5 . . ?
H19 C21 H20 109.5 . . ?
H21 C21 H20 109.5 . . ?
C19 C22 H24 109.5 . . ?
C19 C22 H23 109.5 . . ?
C19 C22 H22 109.5 . . ?
H24 C22 H23 109.5 . . ?
H24 C22 H22 109.5 . . ?
H23 C22 H22 109.5 . . ?
C15 C23 C24 107.5(6) . . ?
C15 C23 C26 113.3(7) . . ?
C15 C23 C26A 104.4(11) . . ?
C25 C23 C15 113.3(7) . . ?
C25 C23 C24 107.4(9) . . ?
C25 C23 C26 109.5(9) . . ?
C26 C23 C24 105.4(9) . . ?
C25A C23 C15 112.6(11) . . ?
C25A C23 C26A 103.6(16) . . ?
C24A C23 C15 111.9(13) . . ?
C24A C23 C25A 115.1(17) . . ?
C24A C23 C26A 108.2(17) . . ?
Fe1 C27 H40 125.0 . . ?
C28 C27 Fe1 69.9(4) . . ?
C28 C27 H40 125.9 . . ?
C31 C27 Fe1 70.9(4) . . ?
C31 C27 H40 125.9 . . ?
C31 C27 C28 108.2(7) . . ?
Fe1 C28 H39 125.8 . . ?
C27 C28 Fe1 69.7(4) . . ?
C27 C28 H39 125.9 . . ?
C29 C28 Fe1 70.2(4) . . ?
C29 C28 C27 108.2(7) . . ?
C29 C28 H39 125.9 . . ?
Fe1 C29 H38 125.8 . . ?
C28 C29 Fe1 69.7(4) . . ?
C28 C29 H38 126.1 . . ?
C28 C29 C30 107.8(7) . . ?
C30 C29 Fe1 69.9(4) . . ?
C30 C29 H38 126.1 . . ?
Fe1 C30 H36 125.4 . . ?
C29 C30 Fe1 70.1(4) . . ?
C29 C30 H36 125.8 . . ?
C29 C30 C31 108.5(7) . . ?
C31 C30 Fe1 70.4(4) . . ?
C31 C30 H36 125.8 . . ?
Fe1 C31 H37 126.7 . . ?
C27 C31 Fe1 69.2(4) . . ?
C27 C31 C30 107.3(6) . . ?
C27 C31 H37 126.3 . . ?
C30 C31 Fe1 69.3(4) . . ?
C30 C31 H37 126.3 . . ?
C33 C32 C9 120.9(5) . . ?
C33 C32 C45 118.9(5) . . ?
C45 C32 C9 120.1(5) . . ?
C32 C33 H41 119.3 . . ?
C32 C33 C34 121.4(6) . . ?
C34 C33 H41 119.3 . . ?
C33 C34 C35 121.9(6) . . ?
C39 C34 C33 118.3(6) . . ?
C39 C34 C35 119.8(6) . . ?
C36 C35 C34 109.5(6) . . ?
C37 C35 C34 112.4(6) . . ?
C37 C35 C36 105.9(7) . . ?
C38 C35 C34 109.4(6) . . ?
C38 C35 C36 110.0(7) . . ?
C38 C35 C37 109.6(7) . . ?
C35 C36 H43 109.5 . . ?
C35 C36 H42 109.5 . . ?
C35 C36 H44 109.5 . . ?
H43 C36 H42 109.5 . . ?
H43 C36 H44 109.5 . . ?
H42 C36 H44 109.5 . . ?
C35 C37 H47 109.5 . . ?
C35 C37 H46 109.5 . . ?
C35 C37 H45 109.5 . . ?
H47 C37 H46 109.5 . . ?
H47 C37 H45 109.5 . . ?
H46 C37 H45 109.5 . . ?
C35 C38 H50 109.5 . . ?
C35 C38 H49 109.5 . . ?
C35 C38 H48 109.5 . . ?
H50 C38 H49 109.5 . . ?
H50 C38 H48 109.5 . . ?
H49 C38 H48 109.5 . . ?
C34 C39 H51 119.2 . . ?
C34 C39 C40 121.7(6) . . ?
C40 C39 H51 119.2 . . ?
C39 C40 C41 119.5(6) . . ?
C45 C40 C39 118.1(6) . . ?
C45 C40 C41 122.4(6) . . ?
C42 C41 C40 108.3(6) . . ?
C43 C41 C40 111.9(6) . . ?
C43 C41 C42 107.8(7) . . ?
C43 C41 C44 110.7(7) . . ?
C44 C41 C40 109.3(6) . . ?
C44 C41 C42 108.7(7) . . ?
C41 C42 H53 109.5 . . ?
C41 C42 H54 109.5 . . ?
C41 C42 H52 109.5 . . ?
H53 C42 H54 109.5 . . ?
H53 C42 H52 109.5 . . ?
H54 C42 H52 109.5 . . ?
C41 C43 H55 109.5 . . ?
C41 C43 H57 109.5 . . ?
C41 C43 H56 109.5 . . ?
H55 C43 H57 109.5 . . ?
H55 C43 H56 109.5 . . ?
H57 C43 H56 109.5 . . ?
C41 C44 H59 109.5 . . ?
C41 C44 H58 109.5 . . ?
C41 C44 H60 109.5 . . ?
H59 C44 H58 109.5 . . ?
H59 C44 H60 109.5 . . ?
H58 C44 H60 109.5 . . ?
C32 C45 C40 121.6(6) . . ?
C32 C45 H61 119.2 . . ?
C40 C45 H61 119.2 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C25A H25D 109.5 . . ?
C23 C25A H25E 109.5 . . ?
C23 C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C23 C24A H24D 109.5 . . ?
C23 C24A H24E 109.5 . . ?
C23 C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C23 C26A H26D 109.5 . . ?
C23 C26A H26E 109.5 . . ?
C23 C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 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
I1 Al1 2.5875(17) . ?
I2 Al1 2.5707(18) . ?
Fe1 C8 2.091(5) . ?
Fe1 C9 2.064(6) . ?
Fe1 C10 2.045(6) . ?
Fe1 C11 2.034(6) . ?
Fe1 C12 2.061(5) . ?
Fe1 C27 2.037(6) . ?
Fe1 C28 2.040(6) . ?
Fe1 C29 2.046(7) . ?
Fe1 C30 2.044(7) . ?
Fe1 C31 2.059(6) . ?
Al1 C1 2.040(6) . ?
Al1 C8 1.967(6) . ?
N1 C1 1.363(7) . ?
N1 C2 1.474(7) . ?
N1 C3 1.383(7) . ?
N2 C1 1.361(7) . ?
N2 C4 1.378(8) . ?
N2 C5 1.464(7) . ?
C2 H3 0.9800 . ?
C2 H1 0.9800 . ?
C2 H2 0.9800 . ?
C3 C4 1.343(9) . ?
C3 C7 1.491(9) . ?
C4 C6 1.495(9) . ?
C5 H6 0.9800 . ?
C5 H5 0.9800 . ?
C5 H4 0.9800 . ?
C6 H7 0.9800 . ?
C6 H8 0.9800 . ?
C6 H9 0.9800 . ?
C7 H10 0.9800 . ?
C7 H11 0.9800 . ?
C7 H12 0.9800 . ?
C8 C9 1.457(7) . ?
C8 C12 1.467(7) . ?
C9 C10 1.418(8) . ?
C9 C32 1.487(8) . ?
C10 H13 0.9500 . ?
C10 C11 1.408(8) . ?
C11 H14 0.9500 . ?
C11 C12 1.437(8) . ?
C12 C13 1.477(8) . ?
C13 C14 1.394(8) . ?
C13 C18 1.402(7) . ?
C14 H35 0.9500 . ?
C14 C15 1.390(8) . ?
C15 C16 1.401(9) . ?
C15 C23 1.537(9) . ?
C16 H25 0.9500 . ?
C16 C17 1.394(8) . ?
C17 C18 1.391(8) . ?
C17 C19 1.532(8) . ?
C18 H15 0.9500 . ?
C19 C20 1.513(9) . ?
C19 C21 1.536(9) . ?
C19 C22 1.523(9) . ?
C20 H17 0.9800 . ?
C20 H16 0.9800 . ?
C20 H18 0.9800 . ?
C21 H19 0.9800 . ?
C21 H21 0.9800 . ?
C21 H20 0.9800 . ?
C22 H24 0.9800 . ?
C22 H23 0.9800 . ?
C22 H22 0.9800 . ?
C23 C25 1.473(12) . ?
C23 C24 1.572(14) . ?
C23 C26 1.542(13) . ?
C23 C25A 1.50(3) . ?
C23 C24A 1.40(3) . ?
C23 C26A 1.69(3) . ?
C27 H40 0.9500 . ?
C27 C28 1.408(10) . ?
C27 C31 1.400(9) . ?
C28 H39 0.9500 . ?
C28 C29 1.399(10) . ?
C29 H38 0.9500 . ?
C29 C30 1.400(9) . ?
C30 H36 0.9500 . ?
C30 C31 1.413(9) . ?
C31 H37 0.9500 . ?
C32 C33 1.388(8) . ?
C32 C45 1.388(8) . ?
C33 H41 0.9500 . ?
C33 C34 1.394(8) . ?
C34 C35 1.540(8) . ?
C34 C39 1.391(8) . ?
C35 C36 1.517(10) . ?
C35 C37 1.508(10) . ?
C35 C38 1.505(10) . ?
C36 H43 0.9800 . ?
C36 H42 0.9800 . ?
C36 H44 0.9800 . ?
C37 H47 0.9800 . ?
C37 H46 0.9800 . ?
C37 H45 0.9800 . ?
C38 H50 0.9800 . ?
C38 H49 0.9800 . ?
C38 H48 0.9800 . ?
C39 H51 0.9500 . ?
C39 C40 1.402(9) . ?
C40 C41 1.539(8) . ?
C40 C45 1.389(8) . ?
C41 C42 1.527(11) . ?
C41 C43 1.515(10) . ?
C41 C44 1.519(10) . ?
C42 H53 0.9800 . ?
C42 H54 0.9800 . ?
C42 H52 0.9800 . ?
C43 H55 0.9800 . ?
C43 H57 0.9800 . ?
C43 H56 0.9800 . ?
C44 H59 0.9800 . ?
C44 H58 0.9800 . ?
C44 H60 0.9800 . ?
C45 H61 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 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
Fe1 C8 C9 C10 -58.2(4) . . . . ?
Fe1 C8 C9 C32 128.8(6) . . . . ?
Fe1 C8 C12 C11 58.1(4) . . . . ?
Fe1 C8 C12 C13 -126.2(6) . . . . ?
Fe1 C9 C10 C11 -59.2(4) . . . . ?
Fe1 C9 C32 C33 138.7(5) . . . . ?
Fe1 C9 C32 C45 -45.3(8) . . . . ?
Fe1 C10 C11 C12 -60.2(4) . . . . ?
Fe1 C11 C12 C8 -59.3(4) . . . . ?
Fe1 C11 C12 C13 124.5(5) . . . . ?
Fe1 C12 C13 C14 51.5(7) . . . . ?
Fe1 C12 C13 C18 -134.3(5) . . . . ?
Fe1 C27 C28 C29 59.9(5) . . . . ?
Fe1 C27 C31 C30 -59.0(4) . . . . ?
Fe1 C28 C29 C30 59.8(5) . . . . ?
Fe1 C29 C30 C31 60.2(4) . . . . ?
Fe1 C30 C31 C27 58.9(4) . . . . ?
Al1 C8 C9 Fe1 -107.6(4) . . . . ?
Al1 C8 C9 C10 -165.8(4) . . . . ?
Al1 C8 C9 C32 21.3(8) . . . . ?
Al1 C8 C12 Fe1 106.1(4) . . . . ?
Al1 C8 C12 C11 164.2(4) . . . . ?
Al1 C8 C12 C13 -20.1(9) . . . . ?
N1 C3 C4 N2 0.5(7) . . . . ?
N1 C3 C4 C6 -179.5(7) . . . . ?
C1 N1 C3 C4 -0.9(7) . . . . ?
C1 N1 C3 C7 175.9(7) . . . . ?
C1 N2 C4 C3 0.0(7) . . . . ?
C1 N2 C4 C6 -180.0(6) . . . . ?
C2 N1 C1 Al1 12.8(8) . . . . ?
C2 N1 C1 N2 -174.9(5) . . . . ?
C2 N1 C3 C4 174.9(5) . . . . ?
C2 N1 C3 C7 -8.3(10) . . . . ?
C3 N1 C1 Al1 -171.5(4) . . . . ?
C3 N1 C1 N2 0.9(6) . . . . ?
C4 N2 C1 Al1 172.1(4) . . . . ?
C4 N2 C1 N1 -0.5(6) . . . . ?
C5 N2 C1 Al1 -6.3(8) . . . . ?
C5 N2 C1 N1 -179.0(5) . . . . ?
C5 N2 C4 C3 178.5(6) . . . . ?
C5 N2 C4 C6 -1.5(9) . . . . ?
C7 C3 C4 N2 -175.9(8) . . . . ?
C7 C3 C4 C6 4.1(13) . . . . ?
C8 C9 C10 Fe1 59.0(4) . . . . ?
C8 C9 C10 C11 -0.2(6) . . . . ?
C8 C9 C32 C33 41.3(8) . . . . ?
C8 C9 C32 C45 -142.7(6) . . . . ?
C8 C12 C13 C14 150.3(6) . . . . ?
C8 C12 C13 C18 -35.5(9) . . . . ?
C9 C8 C12 Fe1 -59.0(3) . . . . ?
C9 C8 C12 C11 -0.8(6) . . . . ?
C9 C8 C12 C13 174.8(6) . . . . ?
C9 C10 C11 Fe1 59.8(4) . . . . ?
C9 C10 C11 C12 -0.4(7) . . . . ?
C9 C32 C33 C34 175.4(5) . . . . ?
C9 C32 C45 C40 -175.8(5) . . . . ?
C10 C9 C32 C33 -130.9(6) . . . . ?
C10 C9 C32 C45 45.2(8) . . . . ?
C10 C11 C12 Fe1 60.1(4) . . . . ?
C10 C11 C12 C8 0.7(6) . . . . ?
C10 C11 C12 C13 -175.5(5) . . . . ?
C11 C12 C13 C14 -34.5(8) . . . . ?
C11 C12 C13 C18 139.7(5) . . . . ?
C12 C8 C9 Fe1 58.8(3) . . . . ?
C12 C8 C9 C10 0.6(6) . . . . ?
C12 C8 C9 C32 -172.4(5) . . . . ?
C12 C13 C14 C15 170.8(5) . . . . ?
C12 C13 C18 C17 -171.3(5) . . . . ?
C13 C14 C15 C16 2.6(8) . . . . ?
C13 C14 C15 C23 -178.7(5) . . . . ?
C14 C13 C18 C17 3.0(8) . . . . ?
C14 C15 C16 C17 -0.9(9) . . . . ?
C14 C15 C23 C25 -52.8(11) . . . . ?
C14 C15 C23 C24 65.8(9) . . . . ?
C14 C15 C23 C26 -178.2(9) . . . . ?
C14 C15 C23 C25A 1.2(15) . . . . ?
C14 C15 C23 C24A 132.6(16) . . . . ?
C14 C15 C23 C26A -110.5(12) . . . . ?
C15 C16 C17 C18 0.3(9) . . . . ?
C15 C16 C17 C19 178.0(5) . . . . ?
C16 C15 C23 C25 126.0(9) . . . . ?
C16 C15 C23 C24 -115.5(8) . . . . ?
C16 C15 C23 C26 0.6(12) . . . . ?
C16 C15 C23 C25A 179.9(13) . . . . ?
C16 C15 C23 C24A -48.7(17) . . . . ?
C16 C15 C23 C26A 68.2(13) . . . . ?
C16 C17 C18 C13 -1.4(8) . . . . ?
C16 C17 C19 C20 -76.3(7) . . . . ?
C16 C17 C19 C21 164.5(6) . . . . ?
C16 C17 C19 C22 44.8(8) . . . . ?
C18 C13 C14 C15 -3.6(8) . . . . ?
C18 C17 C19 C20 101.3(7) . . . . ?
C18 C17 C19 C21 -18.0(8) . . . . ?
C18 C17 C19 C22 -137.7(7) . . . . ?
C19 C17 C18 C13 -179.0(5) . . . . ?
C23 C15 C16 C17 -179.7(6) . . . . ?
C27 C28 C29 Fe1 -59.6(5) . . . . ?
C27 C28 C29 C30 0.3(8) . . . . ?
C28 C27 C31 Fe1 60.2(5) . . . . ?
C28 C27 C31 C30 1.2(7) . . . . ?
C28 C29 C30 Fe1 -59.7(5) . . . . ?
C28 C29 C30 C31 0.5(8) . . . . ?
C29 C30 C31 Fe1 -60.0(5) . . . . ?
C29 C30 C31 C27 -1.0(7) . . . . ?
C31 C27 C28 Fe1 -60.8(5) . . . . ?
C31 C27 C28 C29 -0.9(8) . . . . ?
C32 C9 C10 Fe1 -127.6(5) . . . . ?
C32 C9 C10 C11 173.3(5) . . . . ?
C32 C33 C34 C35 -179.4(5) . . . . ?
C32 C33 C34 C39 0.8(9) . . . . ?
C33 C32 C45 C40 0.3(9) . . . . ?
C33 C34 C35 C36 116.2(7) . . . . ?
C33 C34 C35 C37 -1.1(9) . . . . ?
C33 C34 C35 C38 -123.1(8) . . . . ?
C33 C34 C39 C40 -0.5(9) . . . . ?
C34 C39 C40 C41 177.7(6) . . . . ?
C34 C39 C40 C45 0.2(9) . . . . ?
C35 C34 C39 C40 179.6(6) . . . . ?
C39 C34 C35 C36 -63.9(8) . . . . ?
C39 C34 C35 C37 178.7(7) . . . . ?
C39 C34 C35 C38 56.7(9) . . . . ?
C39 C40 C41 C42 64.0(8) . . . . ?
C39 C40 C41 C43 -177.3(7) . . . . ?
C39 C40 C41 C44 -54.3(9) . . . . ?
C39 C40 C45 C32 0.0(9) . . . . ?
C41 C40 C45 C32 -177.5(6) . . . . ?
C45 C32 C33 C34 -0.7(9) . . . . ?
C45 C40 C41 C42 -118.7(7) . . . . ?
C45 C40 C41 C43 0.1(10) . . . . ?
C45 C40 C41 C44 123.1(7) . . . . ?
