# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_test2_a
_database_code_depnum_ccdc_archive 'CCDC 2166939'
loop_
_audit_author_name
_audit_author_address
'Debabrata Dhara'
; Institut fuer Anorganische Chemie    Universitaet Wuerzburg    Am Hubland    
Germany
;
_audit_update_record             
;
2022-04-17 deposited with the CCDC.	2022-08-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C45 H63 Al Fe N2, 0.5(C6 H14)'
_chemical_formula_sum            'C48 H70 Al Fe N2'
_chemical_formula_weight         757.89

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.196(6)
_cell_length_b                   12.016(4)
_cell_length_c                   23.162(10)
_cell_angle_alpha                90
_cell_angle_beta                 93.907(14)
_cell_angle_gamma                90
_cell_volume                     4497(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    99(2)
_cell_measurement_reflns_used    4971
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      22.51
_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Oxford Cryostream 700).
;
_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_F_000             1644
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.343
_exptl_crystal_size_mid          0.176
_exptl_crystal_size_min          0.108
_exptl_absorpt_coefficient_mu    0.387
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.6319
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      99(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_detector                 'CCD area detector (Apex2)'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            51189
_diffrn_reflns_av_unetI/netI     0.0682
_diffrn_reflns_av_R_equivalents  0.0976
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.488
_diffrn_reflns_theta_max         25.452
_diffrn_reflns_theta_full        25.452
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8308
_reflns_number_gt                5987
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.40A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.40A (Bruker AXS)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;           
Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger. The structure has disordered tertiarybutyl 
moiety thus necessary restraints and constraints are applied  to all these disordered atom. 
More specifically, the similarity restraint SIMU and the rigid bond restraint RIGU have been 
applied assuming that the atoms in these moieties move similarly both in direction and magnitude. 
The same distances restraint SAME has been used to make the similar  geometry of all disordered
 residues within their own class. After applying necessary restraints some of the ellipsoid are not properly shaped 
so EADP constraints has been applied to the atoms which shared same site to make their same ADP.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0329P)²+2.7450P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8308
_refine_ls_number_parameters     548
_refine_ls_number_restraints     360
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0434
_refine_ls_wR_factor_ref         0.1084
_refine_ls_wR_factor_gt          0.0961
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1_1 C 0.57876(16) 0.3944(2) 0.44439(11) 0.0250(6) Uani 1 1 d . . . . .
H1_1 H 0.615971 0.447782 0.461735 0.030 Uiso 1 1 calc R U . . .
C2_1 C 0.59041(16) 0.3333(2) 0.39288(11) 0.0252(6) Uani 1 1 d . . . . .
H2_1 H 0.636530 0.338652 0.369788 0.030 Uiso 1 1 calc R U . . .
C3_1 C 0.52083(17) 0.2633(2) 0.38236(12) 0.0266(6) Uani 1 1 d . . . . .
H3_1 H 0.512140 0.212796 0.350983 0.032 Uiso 1 1 calc R U . . .
C4_1 C 0.46631(17) 0.2816(2) 0.42674(11) 0.0246(6) Uani 1 1 d . . . . .
H4_1 H 0.414483 0.245950 0.430102 0.030 Uiso 1 1 calc R U . . .
C5_1 C 0.50261(16) 0.3622(2) 0.46523(11) 0.0244(6) Uani 1 1 d . . . . .
H5_1 H 0.479658 0.389688 0.499097 0.029 Uiso 1 1 calc R U . . .
C6_1 C 0.41969(15) 0.45437(19) 0.30423(10) 0.0169(5) Uani 1 1 d . . . . .
C7_1 C 0.49260(15) 0.52445(19) 0.31075(10) 0.0169(5) Uani 1 1 d . . . . .
C8_1 C 0.48826(15) 0.59068(19) 0.36169(10) 0.0183(5) Uani 1 1 d . . . . .
H8_1 H 0.528747 0.642690 0.376125 0.022 Uiso 1 1 calc R U . . .
C9_1 C 0.41320(15) 0.56550(19) 0.38701(10) 0.0180(5) Uani 1 1 d . . . . .
H9_1 H 0.394639 0.597644 0.421289 0.022 Uiso 1 1 calc R U . . .
C10_1 C 0.37031(15) 0.48309(19) 0.35183(10) 0.0169(5) Uani 1 1 d . . . . .
C1_2 C 0.28683(15) 0.44122(18) 0.36254(10) 0.0169(5) Uani 1 1 d . . . . .
C2_2 C 0.22820(14) 0.42271(19) 0.31681(10) 0.0172(5) Uani 1 1 d . . . . .
H2_2 H 0.244146 0.430809 0.278319 0.021 Uiso 1 1 calc R U . . .
C3_2 C 0.14697(15) 0.39273(19) 0.32555(11) 0.0182(5) Uani 1 1 d . . . . .
C4_2 C 0.12528(15) 0.38169(19) 0.38265(11) 0.0194(5) Uani 1 1 d . . . . .
H4_2 H 0.070245 0.360879 0.389600 0.023 Uiso 1 1 calc R U . . .
C5_2 C 0.18224(15) 0.40038(19) 0.43001(11) 0.0193(5) Uani 1 1 d . . . . .
C6_2 C 0.26304(15) 0.42929(19) 0.41885(10) 0.0189(5) Uani 1 1 d . . . . .
H6_2 H 0.302726 0.441099 0.450382 0.023 Uiso 1 1 calc R U . . .
C1_3 C 0.08267(15) 0.3813(2) 0.27378(10) 0.0187(5) Uani 1 1 d D . . . .
C2_3 C 0.00608(16) 0.3151(2) 0.28933(12) 0.0282(6) Uani 1 1 d D . . . .
H2A_3 H -0.031584 0.306029 0.254705 0.042 Uiso 1 1 calc R U . . .
H2B_3 H -0.022291 0.355415 0.318987 0.042 Uiso 1 1 calc R U . . .
H2C_3 H 0.023266 0.241763 0.304203 0.042 Uiso 1 1 calc R U . . .
C3_3 C 0.11968(16) 0.3252(2) 0.22172(11) 0.0256(6) Uani 1 1 d D . . . .
H3A_3 H 0.076180 0.314484 0.190696 0.038 Uiso 1 1 calc R U . . .
H3B_3 H 0.143064 0.252846 0.233560 0.038 Uiso 1 1 calc R U . . .
H3C_3 H 0.163376 0.372545 0.207752 0.038 Uiso 1 1 calc R U . . .
C4_3 C 0.05442(17) 0.4991(2) 0.25532(12) 0.0293(7) Uani 1 1 d D . . . .
H4A_3 H 0.012226 0.493982 0.223031 0.044 Uiso 1 1 calc R U . . .
H4B_3 H 0.101930 0.541448 0.243163 0.044 Uiso 1 1 calc R U . . .
H4C_3 H 0.031104 0.536760 0.288025 0.044 Uiso 1 1 calc R U . . .
C1_4 C 0.15788(16) 0.3961(2) 0.49295(11) 0.0230(6) Uani 1 1 d D . . . .
C2_4 C 0.21975(19) 0.3251(2) 0.53014(11) 0.0330(7) Uani 1 1 d D . . . .
H2A_4 H 0.203496 0.323609 0.570123 0.049 Uiso 1 1 calc R U . . .
H2B_4 H 0.275250 0.357267 0.529232 0.049 Uiso 1 1 calc R U . . .
H2C_4 H 0.219997 0.249097 0.514810 0.049 Uiso 1 1 calc R U . . .
C3_4 C 0.15943(18) 0.5161(2) 0.51686(12) 0.0301(7) Uani 1 1 d D . . . .
H3A_4 H 0.141403 0.515858 0.556400 0.045 Uiso 1 1 calc R U . . .
H3B_4 H 0.122037 0.562943 0.492273 0.045 Uiso 1 1 calc R U . . .
H3C_4 H 0.215826 0.545755 0.517077 0.045 Uiso 1 1 calc R U . . .
C4_4 C 0.07140(19) 0.3483(3) 0.49838(12) 0.0429(8) Uani 1 1 d D . . . .
H4A_4 H 0.058806 0.347969 0.539174 0.064 Uiso 1 1 calc R U . . .
H4B_4 H 0.069231 0.272049 0.483370 0.064 Uiso 1 1 calc R U . . .
H4C_4 H 0.030647 0.394262 0.476097 0.064 Uiso 1 1 calc R U . . .
C1_5 C 0.55871(15) 0.53408(19) 0.27004(10) 0.0170(5) Uani 1 1 d . . . . .
C2_5 C 0.54073(15) 0.5142(2) 0.21118(11) 0.0197(5) Uani 1 1 d . . . . .
H2_5 H 0.487028 0.488849 0.198364 0.024 Uiso 1 1 calc R U . . .
C3_5 C 0.59927(16) 0.5306(2) 0.17071(11) 0.0222(6) Uani 1 1 d . . . . .
C4_5 C 0.67748(15) 0.5682(2) 0.19081(11) 0.0230(6) Uani 1 1 d . . . . .
H4_5 H 0.718221 0.579446 0.163754 0.028 Uiso 1 1 calc R U . . .
C5_5 C 0.69806(15) 0.5900(2) 0.24908(11) 0.0220(6) Uani 1 1 d . . . . .
C6_5 C 0.63770(15) 0.57109(19) 0.28819(10) 0.0182(5) Uani 1 1 d . . . . .
H6_5 H 0.650879 0.583798 0.328247 0.022 Uiso 1 1 calc R U . . .
C1_6 C 0.779(2) 0.655(3) 0.2733(15) 0.0279(19) Uani 0.174(18) 1 d D U P A 1
C2_6 C 0.830(3) 0.576(3) 0.3131(19) 0.027(3) Uani 0.174(18) 1 d D U P A 1
H2A_6 H 0.878591 0.614770 0.330187 0.041 Uiso 0.174(18) 1 calc R U P A 1
H2B_6 H 0.847496 0.511679 0.290719 0.041 Uiso 0.174(18) 1 calc R U P A 1
H2C_6 H 0.796027 0.549575 0.343928 0.041 Uiso 0.174(18) 1 calc R U P A 1
C3_6 C 0.755(2) 0.760(3) 0.3078(13) 0.029(3) Uani 0.174(18) 1 d D U P A 1
H3A_6 H 0.805611 0.799101 0.321836 0.044 Uiso 0.174(18) 1 calc R U P A 1
H3B_6 H 0.724180 0.737299 0.340734 0.044 Uiso 0.174(18) 1 calc R U P A 1
H3C_6 H 0.720864 0.809057 0.282415 0.044 Uiso 0.174(18) 1 calc R U P A 1
C4_6 C 0.8284(15) 0.690(3) 0.2226(9) 0.031(3) Uani 0.174(18) 1 d D U P A 1
H4A_6 H 0.884477 0.711625 0.237099 0.047 Uiso 0.174(18) 1 calc R U P A 1
H4B_6 H 0.801138 0.754099 0.202991 0.047 Uiso 0.174(18) 1 calc R U P A 1
H4C_6 H 0.831380 0.628505 0.195295 0.047 Uiso 0.174(18) 1 calc R U P A 1
C1_16 C 0.7842(5) 0.6310(5) 0.2698(3) 0.0249(11) Uani 0.826(18) 1 d D U P A 2
C2_16 C 0.8224(5) 0.5517(7) 0.3164(4) 0.0311(14) Uani 0.826(18) 1 d D U P A 2
H2A_16 H 0.876230 0.580780 0.331413 0.047 Uiso 0.826(18) 1 calc R U P A 2
H2B_16 H 0.829943 0.477938 0.299463 0.047 Uiso 0.826(18) 1 calc R U P A 2
H2C_16 H 0.785553 0.545747 0.348117 0.047 Uiso 0.826(18) 1 calc R U P A 2
C3_16 C 0.7744(4) 0.7486(5) 0.2954(3) 0.0362(13) Uani 0.826(18) 1 d D U P A 2
H3A_16 H 0.829045 0.778117 0.308130 0.054 Uiso 0.826(18) 1 calc R U P A 2
H3B_16 H 0.739885 0.744595 0.328432 0.054 Uiso 0.826(18) 1 calc R U P A 2
H3C_16 H 0.748153 0.797686 0.265723 0.054 Uiso 0.826(18) 1 calc R U P A 2
C4_16 C 0.8438(3) 0.6388(7) 0.22169(18) 0.0353(14) Uani 0.826(18) 1 d D U P A 2
H4A_16 H 0.897201 0.667664 0.237596 0.053 Uiso 0.826(18) 1 calc R U P A 2
H4B_16 H 0.820865 0.688958 0.191345 0.053 Uiso 0.826(18) 1 calc R U P A 2
H4C_16 H 0.851679 0.564674 0.205249 0.053 Uiso 0.826(18) 1 calc R U P A 2
C1_8 C 0.33320(15) 0.37918(19) 0.17839(10) 0.0168(5) Uani 1 1 d . . . . .
N2_8 N 0.30747(12) 0.48112(16) 0.16016(9) 0.0195(5) Uani 1 1 d . . . . .
C3_8 C 0.26921(15) 0.4773(2) 0.10511(11) 0.0211(6) Uani 1 1 d . . . . .
C4_8 C 0.26992(16) 0.3699(2) 0.08788(11) 0.0224(6) Uani 1 1 d . . . . .
N5_8 N 0.30897(13) 0.31165(16) 0.13321(9) 0.0217(5) Uani 1 1 d . . . . .
C6_8 C 0.3241(2) 0.1915(2) 0.13330(13) 0.0411(8) Uani 1 1 d . . . . .
H6A_8 H 0.272679 0.152444 0.121085 0.062 Uiso 1 1 calc R U . . .
H6B_8 H 0.343080 0.167503 0.172406 0.062 Uiso 1 1 calc R U . . .
H6C_8 H 0.366495 0.174110 0.106474 0.062 Uiso 1 1 calc R U . . .
C7_8 C 0.23632(19) 0.3163(2) 0.03329(12) 0.0348(7) Uani 1 1 d . . . . .
H7A_8 H 0.214834 0.373600 0.006171 0.052 Uiso 1 1 calc R U . . .
H7B_8 H 0.191540 0.265224 0.041786 0.052 Uiso 1 1 calc R U . . .
H7C_8 H 0.280461 0.274691 0.015995 0.052 Uiso 1 1 calc R U . . .
C8_8 C 0.23755(19) 0.5801(2) 0.07484(13) 0.0400(8) Uani 1 1 d . . . . .
H8A_8 H 0.217217 0.561382 0.035202 0.060 Uiso 1 1 calc R U . . .
H8B_8 H 0.282376 0.634658 0.073839 0.060 Uiso 1 1 calc R U . . .
H8C_8 H 0.192274 0.611549 0.095608 0.060 Uiso 1 1 calc R U . . .
C9_8 C 0.31697(16) 0.5836(2) 0.19370(11) 0.0247(6) Uani 1 1 d . . . . .
H9A_8 H 0.348480 0.637784 0.172478 0.037 Uiso 1 1 calc R U . . .
H9B_8 H 0.346563 0.567641 0.231106 0.037 Uiso 1 1 calc R U . . .
H9C_8 H 0.262241 0.614202 0.200068 0.037 Uiso 1 1 calc R U . . .
Fe1_9 Fe 0.48457(2) 0.42632(3) 0.38336(2) 0.01616(10) Uani 1 1 d . . . . .
Al3_9 Al 0.39896(5) 0.32459(6) 0.25222(3) 0.01816(17) Uani 1 1 d . . . . .
H1_9 H 0.4754(15) 0.2720(19) 0.2287(10) 0.022 Uiso 1 1 d . U . . .
H2_9 H 0.3437(15) 0.2360(19) 0.2785(10) 0.022 Uiso 1 1 d . U . . .
C1_10 C 0.46317(19) 0.0145(3) 0.51696(15) 0.0463(9) Uani 1 1 d . . . . .
H1A_10 H 0.424289 0.060045 0.492013 0.056 Uiso 1 1 calc R U . . .
H1AB_10 H 0.434230 -0.055231 0.526070 0.056 Uiso 1 1 calc R U . . .
C2_10 C 0.4834(2) 0.0771(3) 0.57280(15) 0.0502(9) Uani 1 1 d . . . . .
H2A_10 H 0.514051 0.145726 0.564159 0.060 Uiso 1 1 calc R U . . .
H2AB_10 H 0.520238 0.030481 0.598702 0.060 Uiso 1 1 calc R U . . .
C3_10 C 0.4076(2) 0.1084(3) 0.60421(16) 0.0577(10) Uani 1 1 d . . . . .
H3A_10 H 0.424817 0.146822 0.640348 0.087 Uiso 1 1 calc R U . . .
H3B_10 H 0.376805 0.040886 0.612927 0.087 Uiso 1 1 calc R U . . .
H3C_10 H 0.372073 0.157642 0.579624 0.087 Uiso 1 1 calc R U . . .
C1_11 C 0.5755(8) 0.5016(8) 0.1073(7) 0.0308(14) Uani 0.560(3) 1 d D U P B 1
C2_11 C 0.5161(4) 0.5921(5) 0.0842(2) 0.0468(12) Uani 0.560(3) 1 d D U P B 1
H2A_11 H 0.495747 0.573889 0.044510 0.070 Uiso 0.560(3) 1 calc R U P B 1
H2B_11 H 0.545063 0.663761 0.084496 0.070 Uiso 0.560(3) 1 calc R U P B 1
H2C_11 H 0.469265 0.596941 0.108743 0.070 Uiso 0.560(3) 1 calc R U P B 1
C3_11 C 0.6509(6) 0.4933(6) 0.0711(5) 0.0397(17) Uani 0.560(3) 1 d D U P B 1
H3A_11 H 0.633426 0.467045 0.032166 0.060 Uiso 0.560(3) 1 calc R U P B 1
H3B_11 H 0.690937 0.440861 0.089493 0.060 Uiso 0.560(3) 1 calc R U P B 1
H3C_11 H 0.676742 0.566792 0.068625 0.060 Uiso 0.560(3) 1 calc R U P B 1
C4_11 C 0.5283(4) 0.3902(5) 0.0992(2) 0.0476(12) Uani 0.560(3) 1 d D U P B 1
H4A_11 H 0.508871 0.381360 0.058462 0.071 Uiso 0.560(3) 1 calc R U P B 1
H4B_11 H 0.480722 0.390082 0.123210 0.071 Uiso 0.560(3) 1 calc R U P B 1
H4C_11 H 0.565317 0.328448 0.110848 0.071 Uiso 0.560(3) 1 calc R U P B 1
C1_111 C 0.5801(10) 0.5286(11) 0.1045(9) 0.0308(14) Uani 0.440(3) 1 d D U P B 2
C2_111 C 0.5900(5) 0.6468(6) 0.0767(3) 0.0468(12) Uani 0.440(3) 1 d D U P B 2
H2A_111 H 0.575941 0.642422 0.034943 0.070 Uiso 0.440(3) 1 calc R U P B 2
H2B_111 H 0.647366 0.671962 0.083692 0.070 Uiso 0.440(3) 1 calc R U P B 2
H2C_111 H 0.552876 0.699563 0.094146 0.070 Uiso 0.440(3) 1 calc R U P B 2
C3_111 C 0.6402(8) 0.4505(8) 0.0786(6) 0.0397(17) Uani 0.440(3) 1 d D U P B 2
H3A_111 H 0.628984 0.448109 0.036500 0.060 Uiso 0.440(3) 1 calc R U P B 2
H3B_111 H 0.633967 0.375742 0.094638 0.060 Uiso 0.440(3) 1 calc R U P B 2
H3C_111 H 0.696894 0.476817 0.087774 0.060 Uiso 0.440(3) 1 calc R U P B 2
C4_111 C 0.4923(5) 0.4950(8) 0.0898(3) 0.0476(12) Uani 0.440(3) 1 d D U P B 2
H4A_111 H 0.480583 0.498155 0.047730 0.071 Uiso 0.440(3) 1 calc R U P B 2
H4B_111 H 0.455140 0.545903 0.108528 0.071 Uiso 0.440(3) 1 calc R U P B 2
H4C_111 H 0.483611 0.418958 0.103385 0.071 Uiso 0.440(3) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1_1 C5_1 1.409(4) . ?
C1_1 C2_1 1.424(4) . ?
C1_1 Fe1_9 2.044(3) . ?
C1_1 H1_1 0.9500 . ?
C2_1 C3_1 1.414(4) . ?
C2_1 Fe1_9 2.045(3) . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.417(4) . ?
C3_1 Fe1_9 2.045(3) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.417(4) . ?
C4_1 Fe1_9 2.041(3) . ?
C4_1 H4_1 0.9500 . ?
C5_1 Fe1_9 2.049(3) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C10_1 1.447(3) . ?
C6_1 C7_1 1.450(3) . ?
C6_1 Al3_9 1.985(2) . ?
C6_1 Fe1_9 2.077(3) . ?
C7_1 C8_1 1.429(3) . ?
C7_1 C1_5 1.479(3) . ?
C7_1 Fe1_9 2.065(2) . ?
C8_1 C9_1 1.418(3) . ?
C8_1 Fe1_9 2.040(2) . ?
C8_1 H8_1 0.9500 . ?
C9_1 C10_1 1.432(3) . ?
C9_1 Fe1_9 2.038(2) . ?
C9_1 H9_1 0.9500 . ?
C10_1 C1_2 1.479(3) . ?
C10_1 Fe1_9 2.059(2) . ?
C1_2 C2_2 1.391(3) . ?
C1_2 C6_2 1.392(3) . ?
C2_2 C3_2 1.392(3) . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.398(3) . ?
C3_2 C1_3 1.540(3) . ?
C4_2 C5_2 1.402(3) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.395(3) . ?
C5_2 C1_4 1.537(3) . ?
C6_2 H6_2 0.9500 . ?
C1_3 C2_3 1.537(3) . ?
C1_3 C3_3 1.538(3) . ?
C1_3 C4_3 1.539(3) . ?
C2_3 H2A_3 0.9800 . ?
C2_3 H2B_3 0.9800 . ?
C2_3 H2C_3 0.9800 . ?
C3_3 H3A_3 0.9800 . ?
C3_3 H3B_3 0.9800 . ?
C3_3 H3C_3 0.9800 . ?
C4_3 H4A_3 0.9800 . ?
C4_3 H4B_3 0.9800 . ?
C4_3 H4C_3 0.9800 . ?
C1_4 C4_4 1.527(4) . ?
C1_4 C2_4 1.535(4) . ?
C1_4 C3_4 1.544(4) . ?
C2_4 H2A_4 0.9800 . ?
C2_4 H2B_4 0.9800 . ?
C2_4 H2C_4 0.9800 . ?
C3_4 H3A_4 0.9800 . ?
C3_4 H3B_4 0.9800 . ?
C3_4 H3C_4 0.9800 . ?
C4_4 H4A_4 0.9800 . ?
C4_4 H4B_4 0.9800 . ?
C4_4 H4C_4 0.9800 . ?
C1_5 C6_5 1.392(3) . ?
C1_5 C2_5 1.395(3) . ?
C2_5 C3_5 1.392(3) . ?
C2_5 H2_5 0.9500 . ?
C3_5 C4_5 1.395(4) . ?
C3_5 C1_11 1.533(17) . ?
C3_5 C1_111 1.54(2) . ?
C4_5 C5_5 1.393(3) . ?
C4_5 H4_5 0.9500 . ?
C5_5 C6_5 1.396(3) . ?
C5_5 C1_16 1.525(8) . ?
C5_5 C1_6 1.59(4) . ?
C6_5 H6_5 0.9500 . ?
C1_6 C2_6 1.52(3) . ?
C1_6 C4_6 1.53(3) . ?
C1_6 C3_6 1.56(2) . ?
C2_6 H2A_6 0.9800 . ?
C2_6 H2B_6 0.9800 . ?
C2_6 H2C_6 0.9800 . ?
C3_6 H3A_6 0.9800 . ?
C3_6 H3B_6 0.9800 . ?
C3_6 H3C_6 0.9800 . ?
C4_6 H4A_6 0.9800 . ?
C4_6 H4B_6 0.9800 . ?
C4_6 H4C_6 0.9800 . ?
C1_16 C4_16 1.527(6) . ?
C1_16 C2_16 1.539(6) . ?
C1_16 C3_16 1.544(6) . ?
C2_16 H2A_16 0.9800 . ?
C2_16 H2B_16 0.9800 . ?
C2_16 H2C_16 0.9800 . ?
C3_16 H3A_16 0.9800 . ?
C3_16 H3B_16 0.9800 . ?
C3_16 H3C_16 0.9800 . ?
C4_16 H4A_16 0.9800 . ?
C4_16 H4B_16 0.9800 . ?
C4_16 H4C_16 0.9800 . ?
C1_8 N2_8 1.352(3) . ?
C1_8 N5_8 1.361(3) . ?
C1_8 Al3_9 2.059(3) . ?
N2_8 C3_8 1.380(3) . ?
N2_8 C9_8 1.458(3) . ?
C3_8 C4_8 1.351(3) . ?
C3_8 C8_8 1.493(4) . ?
C4_8 N5_8 1.379(3) . ?
C4_8 C7_8 1.489(4) . ?
N5_8 C6_8 1.464(3) . ?
C6_8 H6A_8 0.9800 . ?
C6_8 H6B_8 0.9800 . ?
C6_8 H6C_8 0.9800 . ?
C7_8 H7A_8 0.9800 . ?
C7_8 H7B_8 0.9800 . ?
C7_8 H7C_8 0.9800 . ?
C8_8 H8A_8 0.9800 . ?
C8_8 H8B_8 0.9800 . ?
C8_8 H8C_8 0.9800 . ?
C9_8 H9A_8 0.9800 . ?
C9_8 H9B_8 0.9800 . ?
C9_8 H9C_8 0.9800 . ?
Al3_9 H1_9 1.52(2) . ?
Al3_9 H2_9 1.54(2) . ?
C1_10 C2_10 1.512(5) . ?
C1_10 C1_10 1.513(7) 3_656 ?
C1_10 H1A_10 0.9900 . ?
C1_10 H1AB_10 0.9900 . ?
C2_10 C3_10 1.517(5) . ?
C2_10 H2A_10 0.9900 . ?
C2_10 H2AB_10 0.9900 . ?
C3_10 H3A_10 0.9800 . ?
C3_10 H3B_10 0.9800 . ?
C3_10 H3C_10 0.9800 . ?
C1_11 C2_11 1.525(13) . ?
C1_11 C3_11 1.531(15) . ?
C1_11 C4_11 1.548(11) . ?
C2_11 H2A_11 0.9800 . ?
C2_11 H2B_11 0.9800 . ?
C2_11 H2C_11 0.9800 . ?
C3_11 H3A_11 0.9800 . ?
C3_11 H3B_11 0.9800 . ?
C3_11 H3C_11 0.9800 . ?
C4_11 H4A_11 0.9800 . ?
C4_11 H4B_11 0.9800 . ?
C4_11 H4C_11 0.9800 . ?
C1_111 C4_111 1.496(17) . ?
C1_111 C3_111 1.507(19) . ?
C1_111 C2_111 1.572(15) . ?
C2_111 H2A_111 0.9800 . ?
C2_111 H2B_111 0.9800 . ?
C2_111 H2C_111 0.9800 . ?
C3_111 H3A_111 0.9800 . ?
C3_111 H3B_111 0.9800 . ?
C3_111 H3C_111 0.9800 . ?
C4_111 H4A_111 0.9800 . ?
C4_111 H4B_111 0.9800 . ?
C4_111 H4C_111 0.9800 . ?

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
C5_1 C1_1 C2_1 108.3(2) . . ?
C5_1 C1_1 Fe1_9 70.06(15) . . ?
C2_1 C1_1 Fe1_9 69.67(15) . . ?
C5_1 C1_1 H1_1 125.8 . . ?
C2_1 C1_1 H1_1 125.8 . . ?
Fe1_9 C1_1 H1_1 126.0 . . ?
C3_1 C2_1 C1_1 107.5(2) . . ?
C3_1 C2_1 Fe1_9 69.78(15) . . ?
C1_1 C2_1 Fe1_9 69.57(14) . . ?
C3_1 C2_1 H2_1 126.2 . . ?
C1_1 C2_1 H2_1 126.2 . . ?
Fe1_9 C2_1 H2_1 126.0 . . ?
C2_1 C3_1 C4_1 108.2(2) . . ?
C2_1 C3_1 Fe1_9 69.78(15) . . ?
C4_1 C3_1 Fe1_9 69.52(14) . . ?
C2_1 C3_1 H3_1 125.9 . . ?
C4_1 C3_1 H3_1 125.9 . . ?
Fe1_9 C3_1 H3_1 126.4 . . ?
C3_1 C4_1 C5_1 108.0(2) . . ?
C3_1 C4_1 Fe1_9 69.90(14) . . ?
C5_1 C4_1 Fe1_9 70.06(14) . . ?
C3_1 C4_1 H4_1 126.0 . . ?
C5_1 C4_1 H4_1 126.0 . . ?
Fe1_9 C4_1 H4_1 125.6 . . ?
C1_1 C5_1 C4_1 107.9(2) . . ?
C1_1 C5_1 Fe1_9 69.68(15) . . ?
C4_1 C5_1 Fe1_9 69.40(15) . . ?
C1_1 C5_1 H5_1 126.0 . . ?
C4_1 C5_1 H5_1 126.0 . . ?
Fe1_9 C5_1 H5_1 126.5 . . ?
C10_1 C6_1 C7_1 105.7(2) . . ?
C10_1 C6_1 Al3_9 124.76(17) . . ?
C7_1 C6_1 Al3_9 128.49(18) . . ?
C10_1 C6_1 Fe1_9 68.84(14) . . ?
C7_1 C6_1 Fe1_9 69.08(13) . . ?
Al3_9 C6_1 Fe1_9 117.54(11) . . ?
C8_1 C7_1 C6_1 108.9(2) . . ?
C8_1 C7_1 C1_5 124.2(2) . . ?
C6_1 C7_1 C1_5 126.8(2) . . ?
C8_1 C7_1 Fe1_9 68.67(14) . . ?
C6_1 C7_1 Fe1_9 69.95(13) . . ?
C1_5 C7_1 Fe1_9 130.72(17) . . ?
C9_1 C8_1 C7_1 108.3(2) . . ?
C9_1 C8_1 Fe1_9 69.59(13) . . ?
C7_1 C8_1 Fe1_9 70.60(13) . . ?
C9_1 C8_1 H8_1 125.8 . . ?
C7_1 C8_1 H8_1 125.8 . . ?
Fe1_9 C8_1 H8_1 125.6 . . ?
C8_1 C9_1 C10_1 108.0(2) . . ?
C8_1 C9_1 Fe1_9 69.71(13) . . ?
C10_1 C9_1 Fe1_9 70.33(14) . . ?
C8_1 C9_1 H9_1 126.0 . . ?
C10_1 C9_1 H9_1 126.0 . . ?
Fe1_9 C9_1 H9_1 125.5 . . ?
C9_1 C10_1 C6_1 109.1(2) . . ?
C9_1 C10_1 C1_2 123.6(2) . . ?
C6_1 C10_1 C1_2 127.3(2) . . ?
C9_1 C10_1 Fe1_9 68.76(13) . . ?
C6_1 C10_1 Fe1_9 70.20(14) . . ?
C1_2 C10_1 Fe1_9 129.60(17) . . ?
C2_2 C1_2 C6_2 118.6(2) . . ?
C2_2 C1_2 C10_1 120.7(2) . . ?
C6_2 C1_2 C10_1 120.4(2) . . ?
C1_2 C2_2 C3_2 122.2(2) . . ?
C1_2 C2_2 H2_2 118.9 . . ?
C3_2 C2_2 H2_2 118.9 . . ?
C2_2 C3_2 C4_2 117.6(2) . . ?
C2_2 C3_2 C1_3 120.4(2) . . ?
C4_2 C3_2 C1_3 121.9(2) . . ?
C3_2 C4_2 C5_2 122.1(2) . . ?
C3_2 C4_2 H4_2 119.0 . . ?
C5_2 C4_2 H4_2 119.0 . . ?
C6_2 C5_2 C4_2 118.1(2) . . ?
C6_2 C5_2 C1_4 119.3(2) . . ?
C4_2 C5_2 C1_4 122.6(2) . . ?
C1_2 C6_2 C5_2 121.5(2) . . ?
C1_2 C6_2 H6_2 119.3 . . ?
C5_2 C6_2 H6_2 119.3 . . ?
C2_3 C1_3 C3_3 108.7(2) . . ?
C2_3 C1_3 C4_3 108.1(2) . . ?
C3_3 C1_3 C4_3 108.0(2) . . ?
C2_3 C1_3 C3_2 112.2(2) . . ?
C3_3 C1_3 C3_2 111.8(2) . . ?
C4_3 C1_3 C3_2 107.86(19) . . ?
C1_3 C2_3 H2A_3 109.5 . . ?
C1_3 C2_3 H2B_3 109.5 . . ?
H2A_3 C2_3 H2B_3 109.5 . . ?
C1_3 C2_3 H2C_3 109.5 . . ?
H2A_3 C2_3 H2C_3 109.5 . . ?
H2B_3 C2_3 H2C_3 109.5 . . ?
C1_3 C3_3 H3A_3 109.5 . . ?
C1_3 C3_3 H3B_3 109.5 . . ?
H3A_3 C3_3 H3B_3 109.5 . . ?
C1_3 C3_3 H3C_3 109.5 . . ?
H3A_3 C3_3 H3C_3 109.5 . . ?
H3B_3 C3_3 H3C_3 109.5 . . ?
C1_3 C4_3 H4A_3 109.5 . . ?
C1_3 C4_3 H4B_3 109.5 . . ?
H4A_3 C4_3 H4B_3 109.5 . . ?
C1_3 C4_3 H4C_3 109.5 . . ?
H4A_3 C4_3 H4C_3 109.5 . . ?
H4B_3 C4_3 H4C_3 109.5 . . ?
C4_4 C1_4 C2_4 108.2(2) . . ?
C4_4 C1_4 C5_2 112.8(2) . . ?
C2_4 C1_4 C5_2 110.5(2) . . ?
C4_4 C1_4 C3_4 108.3(2) . . ?
C2_4 C1_4 C3_4 108.9(2) . . ?
C5_2 C1_4 C3_4 108.06(19) . . ?
C1_4 C2_4 H2A_4 109.5 . . ?
C1_4 C2_4 H2B_4 109.5 . . ?
H2A_4 C2_4 H2B_4 109.5 . . ?
C1_4 C2_4 H2C_4 109.5 . . ?
H2A_4 C2_4 H2C_4 109.5 . . ?
H2B_4 C2_4 H2C_4 109.5 . . ?
C1_4 C3_4 H3A_4 109.5 . . ?
C1_4 C3_4 H3B_4 109.5 . . ?
H3A_4 C3_4 H3B_4 109.5 . . ?
C1_4 C3_4 H3C_4 109.5 . . ?
H3A_4 C3_4 H3C_4 109.5 . . ?
H3B_4 C3_4 H3C_4 109.5 . . ?
C1_4 C4_4 H4A_4 109.5 . . ?
C1_4 C4_4 H4B_4 109.5 . . ?
H4A_4 C4_4 H4B_4 109.5 . . ?
C1_4 C4_4 H4C_4 109.5 . . ?
H4A_4 C4_4 H4C_4 109.5 . . ?
H4B_4 C4_4 H4C_4 109.5 . . ?
C6_5 C1_5 C2_5 118.4(2) . . ?
C6_5 C1_5 C7_1 121.5(2) . . ?
C2_5 C1_5 C7_1 119.9(2) . . ?
C3_5 C2_5 C1_5 121.8(2) . . ?
C3_5 C2_5 H2_5 119.1 . . ?
C1_5 C2_5 H2_5 119.1 . . ?
C2_5 C3_5 C4_5 117.8(2) . . ?
C2_5 C3_5 C1_11 118.4(5) . . ?
C4_5 C3_5 C1_11 123.8(5) . . ?
C2_5 C3_5 C1_111 124.5(6) . . ?
C4_5 C3_5 C1_111 116.9(6) . . ?
C5_5 C4_5 C3_5 122.4(2) . . ?
C5_5 C4_5 H4_5 118.8 . . ?
C3_5 C4_5 H4_5 118.8 . . ?
C4_5 C5_5 C6_5 117.8(2) . . ?
C4_5 C5_5 C1_16 121.3(3) . . ?
C6_5 C5_5 C1_16 120.9(3) . . ?
C4_5 C5_5 C1_6 124.8(11) . . ?
C6_5 C5_5 C1_6 116.5(11) . . ?
C1_5 C6_5 C5_5 121.7(2) . . ?
C1_5 C6_5 H6_5 119.1 . . ?
C5_5 C6_5 H6_5 119.1 . . ?
C2_6 C1_6 C4_6 110(3) . . ?
C2_6 C1_6 C3_6 110(3) . . ?
C4_6 C1_6 C3_6 109(2) . . ?
C2_6 C1_6 C5_5 108(2) . . ?
C4_6 C1_6 C5_5 109(2) . . ?
C3_6 C1_6 C5_5 111(2) . . ?
C1_6 C2_6 H2A_6 109.5 . . ?
C1_6 C2_6 H2B_6 109.5 . . ?
H2A_6 C2_6 H2B_6 109.5 . . ?
C1_6 C2_6 H2C_6 109.5 . . ?
H2A_6 C2_6 H2C_6 109.5 . . ?
H2B_6 C2_6 H2C_6 109.5 . . ?
C1_6 C3_6 H3A_6 109.5 . . ?
C1_6 C3_6 H3B_6 109.5 . . ?
H3A_6 C3_6 H3B_6 109.5 . . ?
C1_6 C3_6 H3C_6 109.5 . . ?
H3A_6 C3_6 H3C_6 109.5 . . ?
H3B_6 C3_6 H3C_6 109.5 . . ?
C1_6 C4_6 H4A_6 109.5 . . ?
C1_6 C4_6 H4B_6 109.5 . . ?
H4A_6 C4_6 H4B_6 109.5 . . ?
C1_6 C4_6 H4C_6 109.5 . . ?
H4A_6 C4_6 H4C_6 109.5 . . ?
H4B_6 C4_6 H4C_6 109.5 . . ?
C5_5 C1_16 C4_16 113.6(5) . . ?
C5_5 C1_16 C2_16 109.7(5) . . ?
C4_16 C1_16 C2_16 107.8(5) . . ?
C5_5 C1_16 C3_16 107.5(4) . . ?
C4_16 C1_16 C3_16 108.0(4) . . ?
C2_16 C1_16 C3_16 110.2(5) . . ?
C1_16 C2_16 H2A_16 109.5 . . ?
C1_16 C2_16 H2B_16 109.5 . . ?
H2A_16 C2_16 H2B_16 109.5 . . ?
C1_16 C2_16 H2C_16 109.5 . . ?
H2A_16 C2_16 H2C_16 109.5 . . ?
H2B_16 C2_16 H2C_16 109.5 . . ?
C1_16 C3_16 H3A_16 109.5 . . ?
C1_16 C3_16 H3B_16 109.5 . . ?
H3A_16 C3_16 H3B_16 109.5 . . ?
C1_16 C3_16 H3C_16 109.5 . . ?
H3A_16 C3_16 H3C_16 109.5 . . ?
H3B_16 C3_16 H3C_16 109.5 . . ?
C1_16 C4_16 H4A_16 109.5 . . ?
C1_16 C4_16 H4B_16 109.5 . . ?
H4A_16 C4_16 H4B_16 109.5 . . ?
C1_16 C4_16 H4C_16 109.5 . . ?
H4A_16 C4_16 H4C_16 109.5 . . ?
H4B_16 C4_16 H4C_16 109.5 . . ?
N2_8 C1_8 N5_8 103.5(2) . . ?
N2_8 C1_8 Al3_9 132.75(17) . . ?
N5_8 C1_8 Al3_9 123.67(17) . . ?
C1_8 N2_8 C3_8 111.6(2) . . ?
C1_8 N2_8 C9_8 125.4(2) . . ?
C3_8 N2_8 C9_8 123.0(2) . . ?
C4_8 C3_8 N2_8 107.0(2) . . ?
C4_8 C3_8 C8_8 131.3(2) . . ?
N2_8 C3_8 C8_8 121.7(2) . . ?
C3_8 C4_8 N5_8 105.8(2) . . ?
C3_8 C4_8 C7_8 130.9(2) . . ?
N5_8 C4_8 C7_8 123.3(2) . . ?
C1_8 N5_8 C4_8 112.1(2) . . ?
C1_8 N5_8 C6_8 123.2(2) . . ?
C4_8 N5_8 C6_8 124.7(2) . . ?
N5_8 C6_8 H6A_8 109.5 . . ?
N5_8 C6_8 H6B_8 109.5 . . ?
H6A_8 C6_8 H6B_8 109.5 . . ?
N5_8 C6_8 H6C_8 109.5 . . ?
H6A_8 C6_8 H6C_8 109.5 . . ?
H6B_8 C6_8 H6C_8 109.5 . . ?
C4_8 C7_8 H7A_8 109.5 . . ?
C4_8 C7_8 H7B_8 109.5 . . ?
H7A_8 C7_8 H7B_8 109.5 . . ?
C4_8 C7_8 H7C_8 109.5 . . ?
H7A_8 C7_8 H7C_8 109.5 . . ?
H7B_8 C7_8 H7C_8 109.5 . . ?
C3_8 C8_8 H8A_8 109.5 . . ?
C3_8 C8_8 H8B_8 109.5 . . ?
H8A_8 C8_8 H8B_8 109.5 . . ?
C3_8 C8_8 H8C_8 109.5 . . ?
H8A_8 C8_8 H8C_8 109.5 . . ?
H8B_8 C8_8 H8C_8 109.5 . . ?
N2_8 C9_8 H9A_8 109.5 . . ?
N2_8 C9_8 H9B_8 109.5 . . ?
H9A_8 C9_8 H9B_8 109.5 . . ?
N2_8 C9_8 H9C_8 109.5 . . ?
H9A_8 C9_8 H9C_8 109.5 . . ?
H9B_8 C9_8 H9C_8 109.5 . . ?
C9_1 Fe1_9 C8_1 40.70(9) . . ?
C9_1 Fe1_9 C4_1 125.27(10) . . ?
C8_1 Fe1_9 C4_1 162.61(10) . . ?
C9_1 Fe1_9 C1_1 121.58(10) . . ?
C8_1 Fe1_9 C1_1 108.58(10) . . ?
C4_1 Fe1_9 C1_1 68.04(11) . . ?
C9_1 Fe1_9 C3_1 161.87(10) . . ?
C8_1 Fe1_9 C3_1 155.68(10) . . ?
C4_1 Fe1_9 C3_1 40.58(11) . . ?
C1_1 Fe1_9 C3_1 68.10(10) . . ?
C9_1 Fe1_9 C2_1 156.53(10) . . ?
C8_1 Fe1_9 C2_1 121.14(10) . . ?
C4_1 Fe1_9 C2_1 68.27(11) . . ?
C1_1 Fe1_9 C2_1 40.77(10) . . ?
C3_1 Fe1_9 C2_1 40.45(10) . . ?
C9_1 Fe1_9 C5_1 108.40(10) . . ?
C8_1 Fe1_9 C5_1 125.95(10) . . ?
C4_1 Fe1_9 C5_1 40.55(10) . . ?
C1_1 Fe1_9 C5_1 40.26(10) . . ?
C3_1 Fe1_9 C5_1 68.13(11) . . ?
C2_1 Fe1_9 C5_1 68.24(10) . . ?
C9_1 Fe1_9 C10_1 40.91(9) . . ?
C8_1 Fe1_9 C10_1 68.45(9) . . ?
C4_1 Fe1_9 C10_1 107.47(10) . . ?
C1_1 Fe1_9 C10_1 156.60(10) . . ?
C3_1 Fe1_9 C10_1 124.41(10) . . ?
C2_1 Fe1_9 C10_1 161.01(10) . . ?
C5_1 Fe1_9 C10_1 121.39(10) . . ?
C9_1 Fe1_9 C7_1 68.45(9) . . ?
C8_1 Fe1_9 C7_1 40.74(9) . . ?
C4_1 Fe1_9 C7_1 155.09(10) . . ?
C1_1 Fe1_9 C7_1 125.79(10) . . ?
C3_1 Fe1_9 C7_1 120.23(10) . . ?
C2_1 Fe1_9 C7_1 107.51(10) . . ?
C5_1 Fe1_9 C7_1 162.80(10) . . ?
C10_1 Fe1_9 C7_1 68.09(10) . . ?
C9_1 Fe1_9 C6_1 69.47(9) . . ?
C8_1 Fe1_9 C6_1 69.35(9) . . ?
C4_1 Fe1_9 C6_1 119.42(10) . . ?
C1_1 Fe1_9 C6_1 161.71(10) . . ?
C3_1 Fe1_9 C6_1 105.89(10) . . ?
C2_1 Fe1_9 C6_1 123.62(10) . . ?
C5_1 Fe1_9 C6_1 155.39(10) . . ?
C10_1 Fe1_9 C6_1 40.96(9) . . ?
C7_1 Fe1_9 C6_1 40.97(9) . . ?
C6_1 Al3_9 C1_8 108.07(10) . . ?
C6_1 Al3_9 H1_9 115.8(9) . . ?
C1_8 Al3_9 H1_9 102.8(9) . . ?
C6_1 Al3_9 H2_9 112.4(9) . . ?
C1_8 Al3_9 H2_9 105.5(9) . . ?
H1_9 Al3_9 H2_9 111.2(12) . . ?
C2_10 C1_10 C1_10 115.2(3) . 3_656 ?
C2_10 C1_10 H1A_10 108.5 . . ?
C1_10 C1_10 H1A_10 108.5 3_656 . ?
C2_10 C1_10 H1AB_10 108.5 . . ?
C1_10 C1_10 H1AB_10 108.5 3_656 . ?
H1A_10 C1_10 H1AB_10 107.5 . . ?
C1_10 C2_10 C3_10 113.4(3) . . ?
C1_10 C2_10 H2A_10 108.9 . . ?
C3_10 C2_10 H2A_10 108.9 . . ?
C1_10 C2_10 H2AB_10 108.9 . . ?
C3_10 C2_10 H2AB_10 108.9 . . ?
H2A_10 C2_10 H2AB_10 107.7 . . ?
C2_10 C3_10 H3A_10 109.5 . . ?
C2_10 C3_10 H3B_10 109.5 . . ?
H3A_10 C3_10 H3B_10 109.5 . . ?
C2_10 C3_10 H3C_10 109.5 . . ?
H3A_10 C3_10 H3C_10 109.5 . . ?
H3B_10 C3_10 H3C_10 109.5 . . ?
C2_11 C1_11 C3_11 111.3(10) . . ?
C2_11 C1_11 C3_5 106.6(8) . . ?
C3_11 C1_11 C3_5 112.4(10) . . ?
C2_11 C1_11 C4_11 106.3(9) . . ?
C3_11 C1_11 C4_11 106.5(9) . . ?
C3_5 C1_11 C4_11 113.7(9) . . ?
C1_11 C2_11 H2A_11 109.5 . . ?
C1_11 C2_11 H2B_11 109.5 . . ?
H2A_11 C2_11 H2B_11 109.5 . . ?
C1_11 C2_11 H2C_11 109.5 . . ?
H2A_11 C2_11 H2C_11 109.5 . . ?
H2B_11 C2_11 H2C_11 109.5 . . ?
C1_11 C3_11 H3A_11 109.5 . . ?
C1_11 C3_11 H3B_11 109.5 . . ?
H3A_11 C3_11 H3B_11 109.5 . . ?
C1_11 C3_11 H3C_11 109.5 . . ?
H3A_11 C3_11 H3C_11 109.5 . . ?
H3B_11 C3_11 H3C_11 109.5 . . ?
C1_11 C4_11 H4A_11 109.5 . . ?
C1_11 C4_11 H4B_11 109.5 . . ?
H4A_11 C4_11 H4B_11 109.5 . . ?
C1_11 C4_11 H4C_11 109.5 . . ?
H4A_11 C4_11 H4C_11 109.5 . . ?
H4B_11 C4_11 H4C_11 109.5 . . ?
C4_111 C1_111 C3_111 111.8(13) . . ?
C4_111 C1_111 C3_5 110.8(12) . . ?
C3_111 C1_111 C3_5 108.3(13) . . ?
C4_111 C1_111 C2_111 105.8(11) . . ?
C3_111 C1_111 C2_111 108.2(12) . . ?
C3_5 C1_111 C2_111 112.0(11) . . ?
C1_111 C2_111 H2A_111 109.5 . . ?
C1_111 C2_111 H2B_111 109.5 . . ?
H2A_111 C2_111 H2B_111 109.5 . . ?
C1_111 C2_111 H2C_111 109.5 . . ?
H2A_111 C2_111 H2C_111 109.5 . . ?
H2B_111 C2_111 H2C_111 109.5 . . ?
C1_111 C3_111 H3A_111 109.5 . . ?
C1_111 C3_111 H3B_111 109.5 . . ?
H3A_111 C3_111 H3B_111 109.5 . . ?
C1_111 C3_111 H3C_111 109.5 . . ?
H3A_111 C3_111 H3C_111 109.5 . . ?
H3B_111 C3_111 H3C_111 109.5 . . ?
C1_111 C4_111 H4A_111 109.5 . . ?
C1_111 C4_111 H4B_111 109.5 . . ?
H4A_111 C4_111 H4B_111 109.5 . . ?
C1_111 C4_111 H4C_111 109.5 . . ?
H4A_111 C4_111 H4C_111 109.5 . . ?
H4B_111 C4_111 H4C_111 109.5 . . ?

_refine_diff_density_max         0.375
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.058

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_copr110_0m
_database_code_depnum_ccdc_archive 'CCDC 2166948'
loop_
_audit_author_name
_audit_author_address
'Debabrata Dhara'
; Institut fuer Anorganische Chemie    Universitaet Wuerzburg    Am Hubland    
Germany
;
_audit_update_record             
;
2022-04-17 deposited with the CCDC.	2022-08-01 downloaded from the CCDC.
;
_audit_creation_date             2021-11-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H61 Al Fe I2 N2'
_chemical_formula_sum            'C45 H61 Al Fe I2 N2'
_chemical_formula_weight         966.58
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   16.6116(8)
_cell_length_b                   14.2020(7)
_cell_length_c                   20.0432(11)
_cell_angle_alpha                90
_cell_angle_beta                 103.503(3)
_cell_angle_gamma                90
_cell_volume                     4597.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4978
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      20.96
_cell_measurement_theta_min      2.52
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean ?
_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_source                   'rotating anode'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5289
_reflns_number_total             8068
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.687
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0894
_refine_ls_R_factor_gt           0.0466
_refine_ls_restrained_S_all      1.034
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_test_1_a
_database_code_depnum_ccdc_archive 'CCDC 2166952'
loop_
_audit_author_name
_audit_author_address
'Debabrata Dhara'
; Institut fuer Anorganische Chemie    Universitaet Wuerzburg    Am Hubland    
Germany
;
_audit_update_record             
;
2022-04-17 deposited with the CCDC.	2022-08-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C104 H146 Al2 Fe2 I2 N4'
_chemical_formula_sum            'C104 H146 Al2 Fe2 I2 N4'
_chemical_formula_weight         1871.70

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.797(3)
_cell_length_b                   16.275(4)
_cell_length_c                   19.697(6)
_cell_angle_alpha                90
_cell_angle_beta                 112.357(12)
_cell_angle_gamma                90
_cell_volume                     4980(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9783
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      29.75
_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Oxford Cryostream 700).
;

_exptl_crystal_description       Block
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_F_000             1964
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_min          0.120
_exptl_crystal_size_mid          0.201
_exptl_crystal_size_max          0.434
_exptl_absorpt_coefficient_mu    0.974
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.6405
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation.monochromator  'mirror optics'
_diffrn_source                   'microfocus sealed X--ray tube'
_diffrn_source.type              'Incoatec I\ms'
_diffrn_measurement_device_type  'Bruker D8-Quest with Photon2'
_diffrn_measurement.method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            62023
_diffrn_reflns_av_unetI/netI     0.0517
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.461
_diffrn_reflns_theta_max         29.831
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             14170
_reflns_number_gt                9525
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.40A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.40A (Bruker AXS)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;           
Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger. The structure has disordered tertiarybutyl, 
carbene and xylene moieties thus necessary restraints and constraints are applied  to all these disordered atom. 
More specifically, the similarity restraint SIMU and the rigid bond restraint RIGU have been 
applied assuming that the atoms in these moieties move similarly both in direction and magnitude. 
The same distances restraint SAME has been used to make the similar  geometry of all disordered
 residues within their own class. After applying necessary restraints some of the ellipsoid are not properly shaped 
so EADP constraints has been applied to make their same ADP. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0720P)²+20.3213P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difm
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14170
_refine_ls_number_parameters     732
_refine_ls_number_restraints     1003
_refine_ls_R_factor_all          0.1144
_refine_ls_R_factor_gt           0.0717
_refine_ls_wR_factor_ref         0.2007
_refine_ls_wR_factor_gt          0.1686
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      0.993
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C01J C 0.1028(6) 0.9435(6) 0.5659(5) 0.103(3) Uiso 1 1 d . . . . .
H01A H 0.103118 0.898505 0.532149 0.124 Uiso 1 1 calc R U . . .
H01B H 0.146659 0.984401 0.566456 0.124 Uiso 1 1 calc R U . . .
C01K C 0.0154(6) 0.9833(6) 0.5390(5) 0.091(2) Uiso 1 1 d . . . . .
H01C H 0.016699 1.029099 0.572518 0.109 Uiso 1 1 calc R U . . .
H01D H -0.027051 0.942599 0.541716 0.109 Uiso 1 1 calc R U . . .
C01M C 0.1250(8) 0.9095(8) 0.6420(7) 0.140(4) Uiso 1 1 d . . . . .
H01E H 0.083665 0.866471 0.640814 0.210 Uiso 1 1 calc R U . . .
H01F H 0.122605 0.953689 0.674994 0.210 Uiso 1 1 calc R U . . .
H01G H 0.183171 0.886223 0.659829 0.210 Uiso 1 1 calc R U . . .
Al1_1 Al 0.33242(8) 0.59529(9) 0.46656(8) 0.0323(3) Uani 0.9070(12) 1 d D U P A
1
I2_1 I 0.23966(2) 0.61215(2) 0.32635(2) 0.04421(12) Uani 0.9070(12) 1 d D . P A
1
C3_1 C 0.4310(3) 0.6801(3) 0.5049(3) 0.0372(10) Uani 0.9070(12) 1 d D U P A 1
N4_1 N 0.4710(3) 0.7240(3) 0.4691(3) 0.0442(9) Uani 0.9070(12) 1 d D U P A 1
C5_1 C 0.5429(5) 0.7647(6) 0.5184(4) 0.0493(12) Uani 0.9070(12) 1 d D U P A 1
C6_1 C 0.5471(3) 0.7447(4) 0.5856(4) 0.0509(13) Uani 0.9070(12) 1 d D U P A 1
N7_1 N 0.4774(3) 0.6927(3) 0.5764(2) 0.0418(9) Uani 0.9070(12) 1 d D U P A 1
C8_1 C 0.4627(4) 0.6569(4) 0.6383(3) 0.0527(14) Uani 0.9070(12) 1 d D U P A 1
H8A_1 H 0.405986 0.630535 0.620815 0.079 Uiso 0.9070(12) 1 calc R U P A 1
H8B_1 H 0.464891 0.700204 0.673522 0.079 Uiso 0.9070(12) 1 calc R U P A 1
H8C_1 H 0.507275 0.615873 0.662204 0.079 Uiso 0.9070(12) 1 calc R U P A 1
C9_1 C 0.6097(4) 0.7671(5) 0.6601(4) 0.075(2) Uani 0.9070(12) 1 d D U P A 1
H9A_1 H 0.652905 0.804796 0.655600 0.113 Uiso 0.9070(12) 1 calc R U P A 1
H9B_1 H 0.638176 0.717344 0.686103 0.113 Uiso 0.9070(12) 1 calc R U P A 1
H9C_1 H 0.579179 0.793939 0.687716 0.113 Uiso 0.9070(12) 1 calc R U P A 1
C10_1 C 0.6005(5) 0.8162(5) 0.4936(6) 0.080(2) Uani 0.9070(12) 1 d D U P A 1
H10A_1 H 0.626954 0.781741 0.467173 0.121 Uiso 0.9070(12) 1 calc R U P A 1
H10B_1 H 0.645612 0.840852 0.536463 0.121 Uiso 0.9070(12) 1 calc R U P A 1
H10C_1 H 0.566655 0.859785 0.461067 0.121 Uiso 0.9070(12) 1 calc R U P A 1
C11_1 C 0.4457(4) 0.7280(5) 0.3900(4) 0.0610(16) Uani 0.9070(12) 1 d D U P A 1
H11A_1 H 0.497222 0.732855 0.378214 0.091 Uiso 0.9070(12) 1 calc R U P A 1
H11B_1 H 0.408667 0.775964 0.370807 0.091 Uiso 0.9070(12) 1 calc R U P A 1
H11C_1 H 0.414280 0.677969 0.367598 0.091 Uiso 0.9070(12) 1 calc R U P A 1
C12_1 C 0.4040(3) 0.4920(3) 0.4762(3) 0.0365(10) Uani 0.9070(12) 1 d D U P A 1
H12_1 H 0.365405 0.443149 0.458997 0.044 Uiso 0.9070(12) 1 calc R U P A 1
C13_1 C 0.4662(3) 0.4789(3) 0.5531(3) 0.0393(10) Uani 0.9070(12) 1 d D U P A 1
C14_1 C 0.4299(4) 0.4500(5) 0.6088(3) 0.0574(16) Uani 0.9070(12) 1 d D U P A 1
H14A_1 H 0.386913 0.489609 0.610947 0.086 Uiso 0.9070(12) 1 calc R U P A 1
H14B_1 H 0.476483 0.445725 0.657204 0.086 Uiso 0.9070(12) 1 calc R U P A 1
H14C_1 H 0.402698 0.396163 0.594058 0.086 Uiso 0.9070(12) 1 calc R U P A 1
C15_1 C 0.5506(3) 0.4921(3) 0.5743(3) 0.0378(11) Uani 0.9070(12) 1 d D U P A 1
H15_1 H 0.584205 0.491346 0.625516 0.045 Uiso 0.9070(12) 1 calc R U P A 1
Al1_2 Al 0.3743(6) 0.5952(7) 0.5512(3) 0.029(2) Uani 0.0930(12) 1 d D U P A 2
I2_2 I 0.41529(19) 0.5976(2) 0.69335(16) 0.0393(10) Uani 0.0930(12) 1 d D U P A
2
C3_2 C 0.4375(13) 0.6839(14) 0.5157(6) 0.041(3) Uani 0.0930(12) 1 d D U P A 2
N4_2 N 0.4165(15) 0.7168(19) 0.4482(9) 0.041(3) Uani 0.0930(12) 1 d D U P A 2
C5_2 C 0.4816(18) 0.768(2) 0.4457(12) 0.047(4) Uani 0.0930(12) 1 d D U P A 2
C6_2 C 0.543(3) 0.768(5) 0.513(2) 0.048(3) Uani 0.0930(12) 1 d D U P A 2
N7_2 N 0.5146(15) 0.716(2) 0.5561(11) 0.045(3) Uani 0.0930(12) 1 d D U P A 2
C8_2 C 0.5670(18) 0.700(3) 0.6328(11) 0.047(6) Uani 0.0930(12) 1 d D U P A 2
H8A_2 H 0.533030 0.669342 0.655340 0.070 Uiso 0.0930(12) 1 calc R U P A 2
H8B_2 H 0.585837 0.752088 0.658614 0.070 Uiso 0.0930(12) 1 calc R U P A 2
H8C_2 H 0.617522 0.667247 0.636299 0.070 Uiso 0.0930(12) 1 calc R U P A 2
C9_2 C 0.626(2) 0.814(3) 0.5460(19) 0.056(7) Uani 0.0930(12) 1 d D U P A 2
H9A_2 H 0.672651 0.780289 0.543176 0.084 Uiso 0.0930(12) 1 calc R U P A 2
H9B_2 H 0.636737 0.826423 0.597448 0.084 Uiso 0.0930(12) 1 calc R U P A 2
H9C_2 H 0.621516 0.865126 0.518794 0.084 Uiso 0.0930(12) 1 calc R U P A 2
C10_2 C 0.474(2) 0.815(3) 0.3780(17) 0.055(8) Uani 0.0930(12) 1 d D U P A 2
H10A_2 H 0.485412 0.778045 0.343592 0.083 Uiso 0.0930(12) 1 calc R U P A 2
H10B_2 H 0.515140 0.860281 0.391105 0.083 Uiso 0.0930(12) 1 calc R U P A 2
H10C_2 H 0.415175 0.836974 0.354891 0.083 Uiso 0.0930(12) 1 calc R U P A 2
C11_2 C 0.3404(19) 0.696(3) 0.3842(10) 0.046(7) Uani 0.0930(12) 1 d D U P A 2
H11A_2 H 0.297517 0.740142 0.375318 0.069 Uiso 0.0930(12) 1 calc R U P A 2
H11B_2 H 0.316251 0.644428 0.392718 0.069 Uiso 0.0930(12) 1 calc R U P A 2
H11C_2 H 0.356070 0.690886 0.341282 0.069 Uiso 0.0930(12) 1 calc R U P A 2
C12_2 C 0.4308(15) 0.4936(13) 0.5294(8) 0.036(4) Uani 0.0930(12) 1 d D U P A 2
H12_2 H 0.400467 0.443951 0.537616 0.043 Uiso 0.0930(12) 1 calc R U P A 2
C13_2 C 0.5238(16) 0.4875(18) 0.5780(13) 0.037(4) Uani 0.0930(12) 1 d D U P A 2
C14_2 C 0.545(2) 0.449(3) 0.6530(15) 0.045(6) Uani 0.0930(12) 1 d D U P A 2
H14A_2 H 0.526018 0.391250 0.646907 0.068 Uiso 0.0930(12) 1 calc R U P A 2
H14B_2 H 0.516258 0.478798 0.679920 0.068 Uiso 0.0930(12) 1 calc R U P A 2
H14C_2 H 0.607747 0.450494 0.680481 0.068 Uiso 0.0930(12) 1 calc R U P A 2
C15_2 C 0.5870(16) 0.501(3) 0.554(2) 0.0378(11) Uani 0.0930(12) 1 d D U P A 2
H15_2 H 0.644396 0.506386 0.588457 0.045 Uiso 0.0930(12) 1 calc R U P A 2
C1_3 C 0.2255(3) 0.2598(3) 0.6371(2) 0.0484(12) Uani 1 1 d D . . . .
C2_3 C 0.1804(4) 0.2885(3) 0.6872(3) 0.0575(14) Uani 1 1 d D . . . .
H2A_3 H 0.118684 0.294830 0.658353 0.086 Uiso 1 1 calc R U . . .
H2B_3 H 0.204559 0.341358 0.709362 0.086 Uiso 1 1 calc R U . . .
H2C_3 H 0.189078 0.247731 0.725956 0.086 Uiso 1 1 calc R U . . .
C3_3 C 0.1924(4) 0.1745(3) 0.6076(3) 0.0610(15) Uani 1 1 d D . . . .
H3A_3 H 0.131034 0.177742 0.576448 0.092 Uiso 1 1 calc R U . . .
H3B_3 H 0.200399 0.137196 0.648805 0.092 Uiso 1 1 calc R U . . .
H3C_3 H 0.224413 0.153685 0.578770 0.092 Uiso 1 1 calc R U . . .
C4_3 C 0.3229(3) 0.2542(3) 0.6825(3) 0.0600(15) Uani 1 1 d D . . . .
H4A_3 H 0.352189 0.233437 0.651380 0.090 Uiso 1 1 calc R U . . .
H4B_3 H 0.333248 0.216729 0.723894 0.090 Uiso 1 1 calc R U . . .
H4C_3 H 0.345191 0.308848 0.700956 0.090 Uiso 1 1 calc R U . . .
C1_5 C 0.2094(3) 0.4630(3) 0.5349(3) 0.0377(9) Uani 1 1 d . . . . .
C2_5 C 0.1848(3) 0.4378(3) 0.4629(3) 0.0395(10) Uani 1 1 d . . . . .
H2_5 H 0.176781 0.477357 0.425406 0.047 Uiso 1 1 calc R U . . .
C3_5 C 0.1712(3) 0.3527(3) 0.4444(3) 0.0405(10) Uani 1 1 d . . . . .
C4_5 C 0.1864(3) 0.2980(3) 0.5014(3) 0.0380(9) Uani 1 1 d . . . . .
H4_5 H 0.180227 0.240921 0.490388 0.046 Uiso 1 1 calc R U . . .
C5_5 C 0.2105(3) 0.3222(3) 0.5741(3) 0.0443(11) Uani 1 1 d . . . . .
C6_5 C 0.2216(3) 0.4054(3) 0.5899(3) 0.0416(10) Uani 1 1 d . . . . .
H6_5 H 0.237806 0.423294 0.639229 0.050 Uiso 1 1 calc R U . . .
C1_6 C 0.2794(3) 0.7750(3) 0.5450(3) 0.0401(10) Uani 1 1 d . . . . .
C2_6 C 0.2555(3) 0.8046(3) 0.4737(3) 0.0410(10) Uani 1 1 d . . . . .
H2_6 H 0.224800 0.770122 0.433205 0.049 Uiso 1 1 calc R U . . .
C3_6 C 0.2769(3) 0.8860(3) 0.4612(3) 0.0463(11) Uani 1 1 d . . . . .
C4_6 C 0.3257(3) 0.9314(3) 0.5210(3) 0.0491(12) Uani 1 1 d . . . . .
H4_6 H 0.341186 0.985746 0.513406 0.059 Uiso 1 1 calc R U . . .
C5_6 C 0.3536(4) 0.9017(3) 0.5924(3) 0.0527(13) Uani 1 1 d . . . . .
C6_6 C 0.3266(3) 0.8230(3) 0.6032(3) 0.0463(11) Uani 1 1 d . . . . .
H6_6 H 0.341247 0.802838 0.651745 0.056 Uiso 1 1 calc R U . . .
C1_7 C 0.2571(3) 0.6144(3) 0.5206(2) 0.0324(8) Uani 1 1 d . . . . .
C2_7 C 0.2518(3) 0.6907(3) 0.5585(3) 0.0381(9) Uani 1 1 d . . . . .
C3_7 C 0.2154(3) 0.6748(3) 0.6120(3) 0.0402(10) Uani 1 1 d . . . . .
H3_7 H 0.206330 0.714063 0.644017 0.048 Uiso 1 1 calc R U . . .
C4_7 C 0.1952(3) 0.5898(3) 0.6088(3) 0.0407(10) Uani 1 1 d . . . . .
H4_7 H 0.169480 0.562440 0.637874 0.049 Uiso 1 1 calc R U . . .
C5_7 C 0.2204(3) 0.5520(3) 0.5539(3) 0.0382(9) Uani 1 1 d . . . . .
Fe6_7 Fe 0.13216(4) 0.64299(4) 0.51082(4) 0.03352(16) Uani 1 1 d . . . . .
C7_7 C 0.0603(3) 0.6657(3) 0.4008(3) 0.0442(11) Uani 1 1 d . . . . .
H7_7 H 0.081720 0.667026 0.362603 0.053 Uiso 1 1 calc R U . . .
C8_7 C 0.0549(3) 0.7324(3) 0.4440(3) 0.0485(12) Uani 1 1 d . . . . .
H8_7 H 0.071760 0.787171 0.439428 0.058 Uiso 1 1 calc R U . . .
C9_7 C 0.0202(3) 0.7049(3) 0.4957(3) 0.0522(13) Uani 1 1 d . . . . .
H9_7 H 0.010286 0.737615 0.531638 0.063 Uiso 1 1 calc R U . . .
C10_7 C 0.0033(3) 0.6200(3) 0.4837(3) 0.0492(12) Uani 1 1 d . . . . .
H10_7 H -0.020303 0.585263 0.510030 0.059 Uiso 1 1 calc R U . . .
C11_7 C 0.0278(3) 0.5956(3) 0.4251(3) 0.0443(11) Uani 1 1 d . . . . .
H11_7 H 0.023321 0.541728 0.405427 0.053 Uiso 1 1 calc R U . . .
C1_8 C 0.4149(4) 0.9500(4) 0.6548(3) 0.0516(15) Uani 0.686(7) 1 d D U P B 1
C2_8 C 0.4445(5) 0.9075(4) 0.7296(3) 0.0494(17) Uani 0.686(7) 1 d D U P B 1
H2A_8 H 0.394925 0.899111 0.743467 0.074 Uiso 0.686(7) 1 calc R U P B 1
H2B_8 H 0.487221 0.941962 0.766425 0.074 Uiso 0.686(7) 1 calc R U P B 1
H2C_8 H 0.470264 0.854255 0.726714 0.074 Uiso 0.686(7) 1 calc R U P B 1
C3_8 C 0.4943(4) 0.9755(5) 0.6398(4) 0.0558(17) Uani 0.686(7) 1 d D U P B 1
H3A_8 H 0.476470 1.009525 0.595392 0.084 Uiso 0.686(7) 1 calc R U P B 1
H3B_8 H 0.523965 0.926399 0.632713 0.084 Uiso 0.686(7) 1 calc R U P B 1
H3C_8 H 0.533262 1.007096 0.681569 0.084 Uiso 0.686(7) 1 calc R U P B 1
C4_8 C 0.3648(5) 1.0281(4) 0.6581(4) 0.0584(18) Uani 0.686(7) 1 d D U P B 1
H4A_8 H 0.352411 1.060194 0.613089 0.088 Uiso 0.686(7) 1 calc R U P B 1
H4B_8 H 0.399524 1.061228 0.700618 0.088 Uiso 0.686(7) 1 calc R U P B 1
H4C_8 H 0.310678 1.012711 0.662626 0.088 Uiso 0.686(7) 1 calc R U P B 1
C1_9 C 0.3992(7) 0.9645(7) 0.6640(6) 0.056(2) Uani 0.314(7) 1 d D U P B 2
C2_9 C 0.4790(10) 0.9169(9) 0.7125(10) 0.064(3) Uani 0.314(7) 1 d D U P B 2
H2A_9 H 0.462689 0.860321 0.718448 0.096 Uiso 0.314(7) 1 calc R U P B 2
H2B_9 H 0.503970 0.943376 0.760674 0.096 Uiso 0.314(7) 1 calc R U P B 2
H2C_9 H 0.521374 0.916402 0.689405 0.096 Uiso 0.314(7) 1 calc R U P B 2
C3_9 C 0.4277(10) 1.0457(8) 0.6415(9) 0.056(3) Uani 0.314(7) 1 d D U P B 2
H3A_9 H 0.460275 1.034721 0.610440 0.084 Uiso 0.314(7) 1 calc R U P B 2
H3B_9 H 0.464305 1.075616 0.685565 0.084 Uiso 0.314(7) 1 calc R U P B 2
H3C_9 H 0.376995 1.079008 0.614215 0.084 Uiso 0.314(7) 1 calc R U P B 2
C4_9 C 0.3442(10) 0.9842(11) 0.7091(10) 0.062(3) Uani 0.314(7) 1 d D U P B 2
H4A_9 H 0.285306 0.997310 0.675859 0.092 Uiso 0.314(7) 1 calc R U P B 2
H4B_9 H 0.368973 1.031347 0.741155 0.092 Uiso 0.314(7) 1 calc R U P B 2
H4C_9 H 0.343317 0.936422 0.739135 0.092 Uiso 0.314(7) 1 calc R U P B 2
C1_4 C 0.2479(3) 0.9241(3) 0.3851(3) 0.0591(14) Uani 1 1 d D . . . .
C2_4 C 0.1965(5) 0.8650(4) 0.3238(3) 0.090(3) Uani 1 1 d D . . . .
H2A_4 H 0.182949 0.891628 0.276123 0.135 Uiso 1 1 calc R U . . .
H2B_4 H 0.142873 0.850045 0.329617 0.135 Uiso 1 1 calc R U . . .
H2C_4 H 0.230539 0.815333 0.326462 0.135 Uiso 1 1 calc R U . . .
C3_4 C 0.1926(5) 0.9990(4) 0.3835(4) 0.094(3) Uani 1 1 d D . . . .
H3A_4 H 0.173879 1.025041 0.335032 0.141 Uiso 1 1 calc R U . . .
H3B_4 H 0.226376 1.038280 0.421105 0.141 Uiso 1 1 calc R U . . .
H3C_4 H 0.142086 0.981753 0.393225 0.141 Uiso 1 1 calc R U . . .
C4_4 C 0.3269(4) 0.9537(5) 0.3699(4) 0.089(2) Uani 1 1 d D . . . .
H4A_4 H 0.361876 0.906182 0.368052 0.134 Uiso 1 1 calc R U . . .
H4B_4 H 0.361402 0.990781 0.409307 0.134 Uiso 1 1 calc R U . . .
H4C_4 H 0.307538 0.982788 0.322895 0.134 Uiso 1 1 calc R U . . .
C1_10 C 0.1424(4) 0.3264(4) 0.3654(4) 0.0559(14) Uani 0.751(15) 1 d D U P C 1
C2_10 C 0.2077(6) 0.3552(6) 0.3338(5) 0.069(2) Uani 0.751(15) 1 d D U P C 1
H2A_10 H 0.186333 0.342452 0.281277 0.103 Uiso 0.751(15) 1 calc R U P C 1
H2B_10 H 0.262684 0.327052 0.359082 0.103 Uiso 0.751(15) 1 calc R U P C 1
H2C_10 H 0.216155 0.414695 0.340797 0.103 Uiso 0.751(15) 1 calc R U P C 1
C3_10 C 0.0555(5) 0.3666(6) 0.3227(5) 0.074(2) Uani 0.751(15) 1 d D U P C 1
H3A_10 H 0.037708 0.353733 0.270362 0.112 Uiso 0.751(15) 1 calc R U P C 1
H3B_10 H 0.060490 0.426252 0.329595 0.112 Uiso 0.751(15) 1 calc R U P C 1
H3C_10 H 0.012398 0.345483 0.340613 0.112 Uiso 0.751(15) 1 calc R U P C 1
C4_10 C 0.1316(7) 0.2327(4) 0.3557(7) 0.070(2) Uani 0.751(15) 1 d D U P C 1
H4A_10 H 0.110424 0.219065 0.303321 0.105 Uiso 0.751(15) 1 calc R U P C 1
H4B_10 H 0.090222 0.213434 0.376300 0.105 Uiso 0.751(15) 1 calc R U P C 1
H4C_10 H 0.187265 0.205844 0.381245 0.105 Uiso 0.751(15) 1 calc R U P C 1
C1_11 C 0.1332(12) 0.3242(12) 0.3613(10) 0.061(2) Uani 0.249(15) 1 d D U P C 2
C2_11 C 0.1655(19) 0.3757(14) 0.3121(15) 0.068(3) Uani 0.249(15) 1 d D U P C 2
H2A_11 H 0.162509 0.343085 0.269360 0.102 Uiso 0.249(15) 1 calc R U P C 2
H2B_11 H 0.225199 0.392236 0.339766 0.102 Uiso 0.249(15) 1 calc R U P C 2
H2C_11 H 0.129392 0.424724 0.295612 0.102 Uiso 0.249(15) 1 calc R U P C 2
C3_11 C 0.0349(12) 0.3264(19) 0.3304(16) 0.067(3) Uani 0.249(15) 1 d D U P C 2
H3A_11 H 0.015463 0.380012 0.340691 0.101 Uiso 0.249(15) 1 calc R U P C 2
H3B_11 H 0.013291 0.283066 0.353459 0.101 Uiso 0.249(15) 1 calc R U P C 2
H3C_11 H 0.012889 0.317447 0.277211 0.101 Uiso 0.249(15) 1 calc R U P C 2
C4_11 C 0.1618(18) 0.2345(13) 0.360(2) 0.067(4) Uani 0.249(15) 1 d D U P C 2
H4A_11 H 0.153759 0.219363 0.309412 0.100 Uiso 0.249(15) 1 calc R U P C 2
H4B_11 H 0.127111 0.198152 0.377268 0.100 Uiso 0.249(15) 1 calc R U P C 2
H4C_11 H 0.222687 0.228831 0.391642 0.100 Uiso 0.249(15) 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C01J C01M 1.506(15) . ?
C01J C01K 1.506(12) . ?
C01J H01A 0.9900 . ?
C01J H01B 0.9900 . ?
C01K C01K 1.522(16) 3_576 ?
C01K H01C 0.9900 . ?
C01K H01D 0.9900 . ?
C01M H01E 0.9800 . ?
C01M H01F 0.9800 . ?
C01M H01G 0.9800 . ?
Al1_1 C1_7 1.963(4) . ?
Al1_1 C12_1 2.033(5) . ?
Al1_1 C3_1 2.066(5) . ?
Al1_1 I2_1 2.6185(16) . ?
C3_1 N7_1 1.341(6) . ?
C3_1 N4_1 1.349(6) . ?
N4_1 C5_1 1.395(8) . ?
N4_1 C11_1 1.451(8) . ?
C5_1 C6_1 1.338(10) . ?
C5_1 C10_1 1.496(9) . ?
C6_1 N7_1 1.399(7) . ?
C6_1 C9_1 1.490(9) . ?
N7_1 C8_1 1.454(8) . ?
C8_1 H8A_1 0.9800 . ?
C8_1 H8B_1 0.9800 . ?
C8_1 H8C_1 0.9800 . ?
C9_1 H9A_1 0.9800 . ?
C9_1 H9B_1 0.9800 . ?
C9_1 H9C_1 0.9800 . ?
C10_1 H10A_1 0.9800 . ?
C10_1 H10B_1 0.9800 . ?
C10_1 H10C_1 0.9800 . ?
C11_1 H11A_1 0.9800 . ?
C11_1 H11B_1 0.9800 . ?
C11_1 H11C_1 0.9800 . ?
C12_1 C15_1 1.489(7) 3_666 ?
C12_1 C13_1 1.494(7) . ?
C12_1 H12_1 1.0000 . ?
C13_1 C15_1 1.334(7) . ?
C13_1 C14_1 1.517(7) . ?
C14_1 H14A_1 0.9800 . ?
C14_1 H14B_1 0.9800 . ?
C14_1 H14C_1 0.9800 . ?
C15_1 H15_1 0.9500 . ?
Al1_2 C1_7 1.853(11) . ?
Al1_2 C12_2 2.032(6) . ?
Al1_2 C3_2 2.065(6) . ?
Al1_2 I2_2 2.616(4) . ?
C3_2 N7_2 1.339(7) . ?
C3_2 N4_2 1.350(7) . ?
N4_2 C5_2 1.394(8) . ?
N4_2 C11_2 1.451(9) . ?
C5_2 C6_2 1.338(11) . ?
C5_2 C10_2 1.496(10) . ?
C6_2 N7_2 1.401(8) . ?
C6_2 C9_2 1.490(10) . ?
N7_2 C8_2 1.454(8) . ?
C8_2 H8A_2 0.9800 . ?
C8_2 H8B_2 0.9800 . ?
C8_2 H8C_2 0.9800 . ?
C9_2 H9A_2 0.9800 . ?
C9_2 H9B_2 0.9800 . ?
C9_2 H9C_2 0.9800 . ?
C10_2 H10A_2 0.9800 . ?
C10_2 H10B_2 0.9800 . ?
C10_2 H10C_2 0.9800 . ?
C11_2 H11A_2 0.9800 . ?
C11_2 H11B_2 0.9800 . ?
C11_2 H11C_2 0.9800 . ?
C12_2 C13_2 1.494(8) . ?
C12_2 C15_2 1.55(4) 3_666 ?
C12_2 H12_2 1.0000 . ?
C13_2 C15_2 1.336(8) . ?
C13_2 C14_2 1.518(8) . ?
C14_2 H14A_2 0.9800 . ?
C14_2 H14B_2 0.9800 . ?
C14_2 H14C_2 0.9800 . ?
C15_2 H15_2 0.9500 . ?
C1_3 C3_3 1.527(5) . ?
C1_3 C2_3 1.527(5) . ?
C1_3 C4_3 1.539(5) . ?
C1_3 C5_5 1.548(6) . ?
C2_3 H2A_3 0.9800 . ?
C2_3 H2B_3 0.9800 . ?
C2_3 H2C_3 0.9800 . ?
C3_3 H3A_3 0.9800 . ?
C3_3 H3B_3 0.9800 . ?
C3_3 H3C_3 0.9800 . ?
C4_3 H4A_3 0.9800 . ?
C4_3 H4B_3 0.9800 . ?
C4_3 H4C_3 0.9800 . ?
C1_5 C2_5 1.380(7) . ?
C1_5 C6_5 1.387(7) . ?
C1_5 C5_7 1.490(7) . ?
C2_5 C3_5 1.428(7) . ?
C2_5 H2_5 0.9500 . ?
C3_5 C4_5 1.379(7) . ?
C3_5 C1_10 1.505(9) . ?
C3_5 C1_11 1.584(19) . ?
C4_5 C5_5 1.390(7) . ?
C4_5 H4_5 0.9500 . ?
C5_5 C6_5 1.385(7) . ?
C6_5 H6_5 0.9500 . ?
C1_6 C6_6 1.365(7) . ?
C1_6 C2_6 1.392(7) . ?
C1_6 C2_7 1.504(6) . ?
C2_6 C3_6 1.419(7) . ?
C2_6 H2_6 0.9500 . ?
C3_6 C4_6 1.368(7) . ?
C3_6 C1_4 1.521(7) . ?
C4_6 C5_6 1.388(8) . ?
C4_6 H4_6 0.9500 . ?
C5_6 C6_6 1.402(7) . ?
C5_6 C1_8 1.492(8) . ?
C5_6 C1_9 1.673(13) . ?
C6_6 H6_6 0.9500 . ?
C1_7 C5_7 1.467(6) . ?
C1_7 C2_7 1.469(6) . ?
C1_7 Fe6_7 2.086(4) . ?
C2_7 C3_7 1.429(6) . ?
C2_7 Fe6_7 2.021(4) . ?
C3_7 C4_7 1.420(7) . ?
C3_7 Fe6_7 2.019(5) . ?
C3_7 H3_7 0.9500 . ?
C4_7 C5_7 1.439(7) . ?
C4_7 Fe6_7 2.010(5) . ?
C4_7 H4_7 0.9500 . ?
C5_7 Fe6_7 2.038(5) . ?
Fe6_7 C9_7 2.053(5) . ?
Fe6_7 C10_7 2.057(5) . ?
Fe6_7 C8_7 2.057(5) . ?
Fe6_7 C11_7 2.065(5) . ?
Fe6_7 C7_7 2.073(5) . ?
C7_7 C8_7 1.402(8) . ?
C7_7 C11_7 1.423(7) . ?
C7_7 H7_7 0.9500 . ?
C8_7 C9_7 1.425(8) . ?
C8_7 H8_7 0.9500 . ?
C9_7 C10_7 1.413(8) . ?
C9_7 H9_7 0.9500 . ?
C10_7 C11_7 1.421(8) . ?
C10_7 H10_7 0.9500 . ?
C11_7 H11_7 0.9500 . ?
C1_8 C3_8 1.529(5) . ?
C1_8 C2_8 1.529(5) . ?
C1_8 C4_8 1.540(5) . ?
C2_8 H2A_8 0.9800 . ?
C2_8 H2B_8 0.9800 . ?
C2_8 H2C_8 0.9800 . ?
C3_8 H3A_8 0.9800 . ?
C3_8 H3B_8 0.9800 . ?
C3_8 H3C_8 0.9800 . ?
C4_8 H4A_8 0.9800 . ?
C4_8 H4B_8 0.9800 . ?
C4_8 H4C_8 0.9800 . ?
C1_9 C3_9 1.528(5) . ?
C1_9 C2_9 1.528(5) . ?
C1_9 C4_9 1.540(5) . ?
C2_9 H2A_9 0.9800 . ?
C2_9 H2B_9 0.9800 . ?
C2_9 H2C_9 0.9800 . ?
C3_9 H3A_9 0.9800 . ?
C3_9 H3B_9 0.9800 . ?
C3_9 H3C_9 0.9800 . ?
C4_9 H4A_9 0.9800 . ?
C4_9 H4B_9 0.9800 . ?
C4_9 H4C_9 0.9800 . ?
C1_4 C3_4 1.526(5) . ?
C1_4 C2_4 1.528(5) . ?
C1_4 C4_4 1.542(5) . ?
C2_4 H2A_4 0.9800 . ?
C2_4 H2B_4 0.9800 . ?
C2_4 H2C_4 0.9800 . ?
C3_4 H3A_4 0.9800 . ?
C3_4 H3B_4 0.9800 . ?
C3_4 H3C_4 0.9800 . ?
C4_4 H4A_4 0.9800 . ?
C4_4 H4B_4 0.9800 . ?
C4_4 H4C_4 0.9800 . ?
C1_10 C3_10 1.527(5) . ?
C1_10 C2_10 1.527(5) . ?
C1_10 C4_10 1.540(5) . ?
C2_10 H2A_10 0.9800 . ?
C2_10 H2B_10 0.9800 . ?
C2_10 H2C_10 0.9800 . ?
C3_10 H3A_10 0.9800 . ?
C3_10 H3B_10 0.9800 . ?
C3_10 H3C_10 0.9800 . ?
C4_10 H4A_10 0.9800 . ?
C4_10 H4B_10 0.9800 . ?
C4_10 H4C_10 0.9800 . ?
C1_11 C3_11 1.528(5) . ?
C1_11 C2_11 1.528(5) . ?
C1_11 C4_11 1.540(5) . ?
C2_11 H2A_11 0.9800 . ?
C2_11 H2B_11 0.9800 . ?
C2_11 H2C_11 0.9800 . ?
C3_11 H3A_11 0.9800 . ?
C3_11 H3B_11 0.9800 . ?
C3_11 H3C_11 0.9800 . ?
C4_11 H4A_11 0.9800 . ?
C4_11 H4B_11 0.9800 . ?
C4_11 H4C_11 0.9800 . ?

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
C01M C01J C01K 110.3(9) . . ?
C01M C01J H01A 109.6 . . ?
C01K C01J H01A 109.6 . . ?
C01M C01J H01B 109.6 . . ?
C01K C01J H01B 109.6 . . ?
H01A C01J H01B 108.1 . . ?
C01J C01K C01K 114.9(9) . 3_576 ?
C01J C01K H01C 108.6 . . ?
C01K C01K H01C 108.6 3_576 . ?
C01J C01K H01D 108.6 . . ?
C01K C01K H01D 108.6 3_576 . ?
H01C C01K H01D 107.5 . . ?
C01J C01M H01E 109.5 . . ?
C01J C01M H01F 109.5 . . ?
H01E C01M H01F 109.5 . . ?
C01J C01M H01G 109.5 . . ?
H01E C01M H01G 109.5 . . ?
H01F C01M H01G 109.5 . . ?
C1_7 Al1_1 C12_1 124.1(2) . . ?
C1_7 Al1_1 C3_1 106.8(2) . . ?
C12_1 Al1_1 C3_1 98.9(2) . . ?
C1_7 Al1_1 I2_1 107.92(13) . . ?
C12_1 Al1_1 I2_1 106.17(16) . . ?
C3_1 Al1_1 I2_1 112.82(15) . . ?
N7_1 C3_1 N4_1 105.2(4) . . ?
N7_1 C3_1 Al1_1 123.4(4) . . ?
N4_1 C3_1 Al1_1 130.7(4) . . ?
C3_1 N4_1 C5_1 111.0(5) . . ?
C3_1 N4_1 C11_1 125.7(5) . . ?
C5_1 N4_1 C11_1 123.3(5) . . ?
C6_1 C5_1 N4_1 106.3(5) . . ?
C6_1 C5_1 C10_1 131.4(7) . . ?
N4_1 C5_1 C10_1 122.3(7) . . ?
C5_1 C6_1 N7_1 107.0(5) . . ?
C5_1 C6_1 C9_1 131.8(6) . . ?
N7_1 C6_1 C9_1 121.2(6) . . ?
C3_1 N7_1 C6_1 110.6(5) . . ?
C3_1 N7_1 C8_1 127.1(5) . . ?
C6_1 N7_1 C8_1 122.3(5) . . ?
N7_1 C8_1 H8A_1 109.5 . . ?
N7_1 C8_1 H8B_1 109.5 . . ?
H8A_1 C8_1 H8B_1 109.5 . . ?
N7_1 C8_1 H8C_1 109.5 . . ?
H8A_1 C8_1 H8C_1 109.5 . . ?
H8B_1 C8_1 H8C_1 109.5 . . ?
C6_1 C9_1 H9A_1 109.5 . . ?
C6_1 C9_1 H9B_1 109.5 . . ?
H9A_1 C9_1 H9B_1 109.5 . . ?
C6_1 C9_1 H9C_1 109.5 . . ?
H9A_1 C9_1 H9C_1 109.5 . . ?
H9B_1 C9_1 H9C_1 109.5 . . ?
C5_1 C10_1 H10A_1 109.5 . . ?
C5_1 C10_1 H10B_1 109.5 . . ?
H10A_1 C10_1 H10B_1 109.5 . . ?
C5_1 C10_1 H10C_1 109.5 . . ?
H10A_1 C10_1 H10C_1 109.5 . . ?
H10B_1 C10_1 H10C_1 109.5 . . ?
N4_1 C11_1 H11A_1 109.5 . . ?
N4_1 C11_1 H11B_1 109.5 . . ?
H11A_1 C11_1 H11B_1 109.5 . . ?
N4_1 C11_1 H11C_1 109.5 . . ?
H11A_1 C11_1 H11C_1 109.5 . . ?
H11B_1 C11_1 H11C_1 109.5 . . ?
C15_1 C12_1 C13_1 111.4(4) 3_666 . ?
C15_1 C12_1 Al1_1 103.3(3) 3_666 . ?
C13_1 C12_1 Al1_1 111.9(4) . . ?
C15_1 C12_1 H12_1 110.0 3_666 . ?
C13_1 C12_1 H12_1 110.0 . . ?
Al1_1 C12_1 H12_1 110.0 . . ?
C15_1 C13_1 C12_1 123.0(4) . . ?
C15_1 C13_1 C14_1 119.7(5) . . ?
C12_1 C13_1 C14_1 117.3(5) . . ?
C13_1 C14_1 H14A_1 109.5 . . ?
C13_1 C14_1 H14B_1 109.5 . . ?
H14A_1 C14_1 H14B_1 109.5 . . ?
C13_1 C14_1 H14C_1 109.5 . . ?
H14A_1 C14_1 H14C_1 109.5 . . ?
H14B_1 C14_1 H14C_1 109.5 . . ?
C13_1 C15_1 C12_1 125.0(5) . 3_666 ?
C13_1 C15_1 H15_1 117.5 . . ?
C12_1 C15_1 H15_1 117.5 3_666 . ?
C1_7 Al1_2 C12_2 126.3(8) . . ?
C1_7 Al1_2 C3_2 113.0(7) . . ?
C12_2 Al1_2 C3_2 99.0(4) . . ?
C1_7 Al1_2 I2_2 99.2(3) . . ?
C12_2 Al1_2 I2_2 106.6(4) . . ?
C3_2 Al1_2 I2_2 113.1(4) . . ?
N7_2 C3_2 N4_2 105.3(6) . . ?
N7_2 C3_2 Al1_2 125.0(6) . . ?
N4_2 C3_2 Al1_2 129.5(6) . . ?
C3_2 N4_2 C5_2 111.0(6) . . ?
C3_2 N4_2 C11_2 125.4(8) . . ?
C5_2 N4_2 C11_2 123.4(8) . . ?
C6_2 C5_2 N4_2 106.2(6) . . ?
C6_2 C5_2 C10_2 131.6(9) . . ?
N4_2 C5_2 C10_2 122.1(9) . . ?
C5_2 C6_2 N7_2 107.0(6) . . ?
C5_2 C6_2 C9_2 131.6(10) . . ?
N7_2 C6_2 C9_2 121.2(9) . . ?
C3_2 N7_2 C6_2 110.5(6) . . ?
C3_2 N7_2 C8_2 128.0(7) . . ?
C6_2 N7_2 C8_2 121.5(7) . . ?
N7_2 C8_2 H8A_2 109.5 . . ?
N7_2 C8_2 H8B_2 109.5 . . ?
H8A_2 C8_2 H8B_2 109.5 . . ?
N7_2 C8_2 H8C_2 109.5 . . ?
H8A_2 C8_2 H8C_2 109.5 . . ?
H8B_2 C8_2 H8C_2 109.5 . . ?
C6_2 C9_2 H9A_2 109.5 . . ?
C6_2 C9_2 H9B_2 109.5 . . ?
H9A_2 C9_2 H9B_2 109.5 . . ?
C6_2 C9_2 H9C_2 109.5 . . ?
H9A_2 C9_2 H9C_2 109.5 . . ?
H9B_2 C9_2 H9C_2 109.5 . . ?
C5_2 C10_2 H10A_2 109.5 . . ?
C5_2 C10_2 H10B_2 109.5 . . ?
H10A_2 C10_2 H10B_2 109.5 . . ?
C5_2 C10_2 H10C_2 109.5 . . ?
H10A_2 C10_2 H10C_2 109.5 . . ?
H10B_2 C10_2 H10C_2 109.5 . . ?
N4_2 C11_2 H11A_2 109.5 . . ?
N4_2 C11_2 H11B_2 109.5 . . ?
H11A_2 C11_2 H11B_2 109.5 . . ?
N4_2 C11_2 H11C_2 109.5 . . ?
H11A_2 C11_2 H11C_2 109.5 . . ?
H11B_2 C11_2 H11C_2 109.5 . . ?
C13_2 C12_2 C15_2 115(2) . 3_666 ?
C13_2 C12_2 Al1_2 112.1(7) . . ?
C15_2 C12_2 Al1_2 105(2) 3_666 . ?
C13_2 C12_2 H12_2 108.4 . . ?
C15_2 C12_2 H12_2 108.4 3_666 . ?
Al1_2 C12_2 H12_2 108.4 . . ?
C15_2 C13_2 C12_2 122.7(8) . . ?
C15_2 C13_2 C14_2 119.0(8) . . ?
C12_2 C13_2 C14_2 117.1(8) . . ?
C13_2 C14_2 H14A_2 109.5 . . ?
C13_2 C14_2 H14B_2 109.5 . . ?
H14A_2 C14_2 H14B_2 109.5 . . ?
C13_2 C14_2 H14C_2 109.5 . . ?
H14A_2 C14_2 H14C_2 109.5 . . ?
H14B_2 C14_2 H14C_2 109.5 . . ?
C13_2 C15_2 H15_2 119.1 . . ?
C12_2 C15_2 H15_2 119.1 3_666 . ?
C3_3 C1_3 C2_3 108.9(4) . . ?
C3_3 C1_3 C4_3 108.6(3) . . ?
C2_3 C1_3 C4_3 108.8(4) . . ?
C3_3 C1_3 C5_5 111.6(4) . . ?
C2_3 C1_3 C5_5 110.3(4) . . ?
C4_3 C1_3 C5_5 108.5(4) . . ?
C1_3 C2_3 H2A_3 109.5 . . ?
C1_3 C2_3 H2B_3 109.5 . . ?
H2A_3 C2_3 H2B_3 109.5 . . ?
C1_3 C2_3 H2C_3 109.5 . . ?
H2A_3 C2_3 H2C_3 109.5 . . ?
H2B_3 C2_3 H2C_3 109.5 . . ?
C1_3 C3_3 H3A_3 109.5 . . ?
C1_3 C3_3 H3B_3 109.5 . . ?
H3A_3 C3_3 H3B_3 109.5 . . ?
C1_3 C3_3 H3C_3 109.5 . . ?
H3A_3 C3_3 H3C_3 109.5 . . ?
H3B_3 C3_3 H3C_3 109.5 . . ?
C1_3 C4_3 H4A_3 109.5 . . ?
C1_3 C4_3 H4B_3 109.5 . . ?
H4A_3 C4_3 H4B_3 109.5 . . ?
C1_3 C4_3 H4C_3 109.5 . . ?
H4A_3 C4_3 H4C_3 109.5 . . ?
H4B_3 C4_3 H4C_3 109.5 . . ?
C2_5 C1_5 C6_5 119.9(4) . . ?
C2_5 C1_5 C5_7 120.5(4) . . ?
C6_5 C1_5 C5_7 119.6(4) . . ?
C1_5 C2_5 C3_5 120.5(4) . . ?
C1_5 C2_5 H2_5 119.8 . . ?
C3_5 C2_5 H2_5 119.8 . . ?
C4_5 C3_5 C2_5 117.2(4) . . ?
C4_5 C3_5 C1_10 123.0(5) . . ?
C2_5 C3_5 C1_10 119.8(5) . . ?
C4_5 C3_5 C1_11 121.9(8) . . ?
C2_5 C3_5 C1_11 120.7(7) . . ?
C3_5 C4_5 C5_5 123.1(4) . . ?
C3_5 C4_5 H4_5 118.4 . . ?
C5_5 C4_5 H4_5 118.4 . . ?
C6_5 C5_5 C4_5 118.1(5) . . ?
C6_5 C5_5 C1_3 119.6(5) . . ?
C4_5 C5_5 C1_3 122.3(4) . . ?
C5_5 C6_5 C1_5 121.2(5) . . ?
C5_5 C6_5 H6_5 119.4 . . ?
C1_5 C6_5 H6_5 119.4 . . ?
C6_6 C1_6 C2_6 120.2(4) . . ?
C6_6 C1_6 C2_7 119.5(4) . . ?
C2_6 C1_6 C2_7 120.3(4) . . ?
C1_6 C2_6 C3_6 120.2(5) . . ?
C1_6 C2_6 H2_6 119.9 . . ?
C3_6 C2_6 H2_6 119.9 . . ?
C4_6 C3_6 C2_6 117.6(5) . . ?
C4_6 C3_6 C1_4 119.4(5) . . ?
C2_6 C3_6 C1_4 123.0(5) . . ?
C3_6 C4_6 C5_6 123.0(5) . . ?
C3_6 C4_6 H4_6 118.5 . . ?
C5_6 C4_6 H4_6 118.5 . . ?
C4_6 C5_6 C6_6 117.9(5) . . ?
C4_6 C5_6 C1_8 120.8(5) . . ?
C6_6 C5_6 C1_8 121.2(5) . . ?
C4_6 C5_6 C1_9 120.7(6) . . ?
C6_6 C5_6 C1_9 120.1(6) . . ?
C1_6 C6_6 C5_6 120.9(5) . . ?
C1_6 C6_6 H6_6 119.6 . . ?
C5_6 C6_6 H6_6 119.6 . . ?
C5_7 C1_7 C2_7 103.9(4) . . ?
C5_7 C1_7 Al1_2 108.2(4) . . ?
C2_7 C1_7 Al1_2 103.9(4) . . ?
C5_7 C1_7 Al1_1 126.9(3) . . ?
C2_7 C1_7 Al1_1 125.9(3) . . ?
C5_7 C1_7 Fe6_7 67.4(2) . . ?
C2_7 C1_7 Fe6_7 66.7(2) . . ?
Al1_2 C1_7 Fe6_7 167.1(3) . . ?
Al1_1 C1_7 Fe6_7 144.9(2) . . ?
C3_7 C2_7 C1_7 110.4(4) . . ?
C3_7 C2_7 C1_6 122.9(4) . . ?
C1_7 C2_7 C1_6 126.8(4) . . ?
C3_7 C2_7 Fe6_7 69.2(3) . . ?
C1_7 C2_7 Fe6_7 71.4(2) . . ?
C1_6 C2_7 Fe6_7 126.0(3) . . ?
C4_7 C3_7 C2_7 107.8(4) . . ?
C4_7 C3_7 Fe6_7 69.0(3) . . ?
C2_7 C3_7 Fe6_7 69.4(3) . . ?
C4_7 C3_7 H3_7 126.1 . . ?
C2_7 C3_7 H3_7 126.1 . . ?
Fe6_7 C3_7 H3_7 127.0 . . ?
C3_7 C4_7 C5_7 108.5(4) . . ?
C3_7 C4_7 Fe6_7 69.7(3) . . ?
C5_7 C4_7 Fe6_7 70.2(3) . . ?
C3_7 C4_7 H4_7 125.8 . . ?
C5_7 C4_7 H4_7 125.8 . . ?
Fe6_7 C4_7 H4_7 125.9 . . ?
C4_7 C5_7 C1_7 109.6(4) . . ?
C4_7 C5_7 C1_5 124.0(4) . . ?
C1_7 C5_7 C1_5 126.4(4) . . ?
C4_7 C5_7 Fe6_7 68.1(3) . . ?
C1_7 C5_7 Fe6_7 71.0(2) . . ?
C1_5 C5_7 Fe6_7 126.9(3) . . ?
C4_7 Fe6_7 C3_7 41.3(2) . . ?
C4_7 Fe6_7 C2_7 69.63(19) . . ?
C3_7 Fe6_7 C2_7 41.43(19) . . ?
C4_7 Fe6_7 C5_7 41.63(19) . . ?
C3_7 Fe6_7 C5_7 69.8(2) . . ?
C2_7 Fe6_7 C5_7 69.43(18) . . ?
C4_7 Fe6_7 C9_7 118.0(2) . . ?
C3_7 Fe6_7 C9_7 105.6(2) . . ?
C2_7 Fe6_7 C9_7 124.9(2) . . ?
C5_7 Fe6_7 C9_7 153.9(2) . . ?
C4_7 Fe6_7 C10_7 106.8(2) . . ?
C3_7 Fe6_7 C10_7 124.7(2) . . ?
C2_7 Fe6_7 C10_7 162.3(2) . . ?
C5_7 Fe6_7 C10_7 120.2(2) . . ?
C9_7 Fe6_7 C10_7 40.2(2) . . ?
C4_7 Fe6_7 C8_7 153.2(2) . . ?
C3_7 Fe6_7 C8_7 118.8(2) . . ?
C2_7 Fe6_7 C8_7 107.39(19) . . ?
C5_7 Fe6_7 C8_7 164.2(2) . . ?
C9_7 Fe6_7 C8_7 40.6(2) . . ?
C10_7 Fe6_7 C8_7 67.5(2) . . ?
C4_7 Fe6_7 C11_7 126.7(2) . . ?
C3_7 Fe6_7 C11_7 163.1(2) . . ?
C2_7 Fe6_7 C11_7 155.1(2) . . ?
C5_7 Fe6_7 C11_7 109.03(19) . . ?
C9_7 Fe6_7 C11_7 67.6(2) . . ?
C10_7 Fe6_7 C11_7 40.3(2) . . ?
C8_7 Fe6_7 C11_7 66.9(2) . . ?
C4_7 Fe6_7 C7_7 164.7(2) . . ?
C3_7 Fe6_7 C7_7 153.6(2) . . ?
C2_7 Fe6_7 C7_7 119.84(19) . . ?
C5_7 Fe6_7 C7_7 127.4(2) . . ?
C9_7 Fe6_7 C7_7 67.9(2) . . ?
C10_7 Fe6_7 C7_7 67.9(2) . . ?
C8_7 Fe6_7 C7_7 39.7(2) . . ?
C11_7 Fe6_7 C7_7 40.2(2) . . ?
C4_7 Fe6_7 C1_7 70.79(18) . . ?
C3_7 Fe6_7 C1_7 70.83(19) . . ?
C2_7 Fe6_7 C1_7 41.89(18) . . ?
C5_7 Fe6_7 C1_7 41.64(17) . . ?
C9_7 Fe6_7 C1_7 163.1(2) . . ?
C10_7 Fe6_7 C1_7 154.9(2) . . ?
C8_7 Fe6_7 C1_7 125.74(19) . . ?
C11_7 Fe6_7 C1_7 120.19(19) . . ?
C7_7 Fe6_7 C1_7 107.53(18) . . ?
C8_7 C7_7 C11_7 107.2(5) . . ?
C8_7 C7_7 Fe6_7 69.6(3) . . ?
C11_7 C7_7 Fe6_7 69.6(3) . . ?
C8_7 C7_7 H7_7 126.4 . . ?
C11_7 C7_7 H7_7 126.4 . . ?
Fe6_7 C7_7 H7_7 126.0 . . ?
C7_7 C8_7 C9_7 109.2(5) . . ?
C7_7 C8_7 Fe6_7 70.7(3) . . ?
C9_7 C8_7 Fe6_7 69.5(3) . . ?
C7_7 C8_7 H8_7 125.4 . . ?
C9_7 C8_7 H8_7 125.4 . . ?
Fe6_7 C8_7 H8_7 125.9 . . ?
C10_7 C9_7 C8_7 107.3(5) . . ?
C10_7 C9_7 Fe6_7 70.1(3) . . ?
C8_7 C9_7 Fe6_7 69.9(3) . . ?
C10_7 C9_7 H9_7 126.3 . . ?
C8_7 C9_7 H9_7 126.3 . . ?
Fe6_7 C9_7 H9_7 125.3 . . ?
C9_7 C10_7 C11_7 107.9(5) . . ?
C9_7 C10_7 Fe6_7 69.7(3) . . ?
C11_7 C10_7 Fe6_7 70.1(3) . . ?
C9_7 C10_7 H10_7 126.1 . . ?
C11_7 C10_7 H10_7 126.1 . . ?
Fe6_7 C10_7 H10_7 125.6 . . ?
C10_7 C11_7 C7_7 108.4(5) . . ?
C10_7 C11_7 Fe6_7 69.5(3) . . ?
C7_7 C11_7 Fe6_7 70.2(3) . . ?
C10_7 C11_7 H11_7 125.8 . . ?
C7_7 C11_7 H11_7 125.8 . . ?
Fe6_7 C11_7 H11_7 126.1 . . ?
C5_6 C1_8 C3_8 111.3(5) . . ?
C5_6 C1_8 C2_8 115.2(5) . . ?
C3_8 C1_8 C2_8 108.8(4) . . ?
C5_6 C1_8 C4_8 104.6(5) . . ?
C3_8 C1_8 C4_8 108.3(4) . . ?
C2_8 C1_8 C4_8 108.4(4) . . ?
C1_8 C2_8 H2A_8 109.5 . . ?
C1_8 C2_8 H2B_8 109.5 . . ?
H2A_8 C2_8 H2B_8 109.5 . . ?
C1_8 C2_8 H2C_8 109.5 . . ?
H2A_8 C2_8 H2C_8 109.5 . . ?
H2B_8 C2_8 H2C_8 109.5 . . ?
C1_8 C3_8 H3A_8 109.5 . . ?
C1_8 C3_8 H3B_8 109.5 . . ?
H3A_8 C3_8 H3B_8 109.5 . . ?
C1_8 C3_8 H3C_8 109.5 . . ?
H3A_8 C3_8 H3C_8 109.5 . . ?
H3B_8 C3_8 H3C_8 109.5 . . ?
C1_8 C4_8 H4A_8 109.5 . . ?
C1_8 C4_8 H4B_8 109.5 . . ?
H4A_8 C4_8 H4B_8 109.5 . . ?
C1_8 C4_8 H4C_8 109.5 . . ?
H4A_8 C4_8 H4C_8 109.5 . . ?
H4B_8 C4_8 H4C_8 109.5 . . ?
C3_9 C1_9 C2_9 108.8(5) . . ?
C3_9 C1_9 C4_9 108.1(4) . . ?
C2_9 C1_9 C4_9 108.7(5) . . ?
C3_9 C1_9 C5_6 112.2(9) . . ?
C2_9 C1_9 C5_6 103.2(9) . . ?
C4_9 C1_9 C5_6 115.6(9) . . ?
C1_9 C2_9 H2A_9 109.5 . . ?
C1_9 C2_9 H2B_9 109.5 . . ?
H2A_9 C2_9 H2B_9 109.5 . . ?
C1_9 C2_9 H2C_9 109.5 . . ?
H2A_9 C2_9 H2C_9 109.5 . . ?
H2B_9 C2_9 H2C_9 109.5 . . ?
C1_9 C3_9 H3A_9 109.5 . . ?
C1_9 C3_9 H3B_9 109.5 . . ?
H3A_9 C3_9 H3B_9 109.5 . . ?
C1_9 C3_9 H3C_9 109.5 . . ?
H3A_9 C3_9 H3C_9 109.5 . . ?
H3B_9 C3_9 H3C_9 109.5 . . ?
C1_9 C4_9 H4A_9 109.5 . . ?
C1_9 C4_9 H4B_9 109.5 . . ?
H4A_9 C4_9 H4B_9 109.5 . . ?
C1_9 C4_9 H4C_9 109.5 . . ?
H4A_9 C4_9 H4C_9 109.5 . . ?
H4B_9 C4_9 H4C_9 109.5 . . ?
C3_6 C1_4 C3_4 108.0(4) . . ?
C3_6 C1_4 C2_4 113.2(4) . . ?
C3_4 C1_4 C2_4 109.2(4) . . ?
C3_6 C1_4 C4_4 109.9(5) . . ?
C3_4 C1_4 C4_4 107.9(4) . . ?
C2_4 C1_4 C4_4 108.3(4) . . ?
C1_4 C2_4 H2A_4 109.5 . . ?
C1_4 C2_4 H2B_4 109.5 . . ?
H2A_4 C2_4 H2B_4 109.5 . . ?
C1_4 C2_4 H2C_4 109.5 . . ?
H2A_4 C2_4 H2C_4 109.5 . . ?
H2B_4 C2_4 H2C_4 109.5 . . ?
C1_4 C3_4 H3A_4 109.5 . . ?
C1_4 C3_4 H3B_4 109.5 . . ?
H3A_4 C3_4 H3B_4 109.5 . . ?
C1_4 C3_4 H3C_4 109.5 . . ?
H3A_4 C3_4 H3C_4 109.5 . . ?
H3B_4 C3_4 H3C_4 109.5 . . ?
C1_4 C4_4 H4A_4 109.5 . . ?
C1_4 C4_4 H4B_4 109.5 . . ?
H4A_4 C4_4 H4B_4 109.5 . . ?
C1_4 C4_4 H4C_4 109.5 . . ?
H4A_4 C4_4 H4C_4 109.5 . . ?
H4B_4 C4_4 H4C_4 109.5 . . ?
C3_5 C1_10 C3_10 108.2(6) . . ?
C3_5 C1_10 C2_10 109.6(5) . . ?
C3_10 C1_10 C2_10 109.2(4) . . ?
C3_5 C1_10 C4_10 112.8(6) . . ?
C3_10 C1_10 C4_10 108.2(4) . . ?
C2_10 C1_10 C4_10 108.8(4) . . ?
C1_10 C2_10 H2A_10 109.5 . . ?
C1_10 C2_10 H2B_10 109.5 . . ?
H2A_10 C2_10 H2B_10 109.5 . . ?
C1_10 C2_10 H2C_10 109.5 . . ?
H2A_10 C2_10 H2C_10 109.5 . . ?
H2B_10 C2_10 H2C_10 109.5 . . ?
C1_10 C3_10 H3A_10 109.5 . . ?
C1_10 C3_10 H3B_10 109.5 . . ?
H3A_10 C3_10 H3B_10 109.5 . . ?
C1_10 C3_10 H3C_10 109.5 . . ?
H3A_10 C3_10 H3C_10 109.5 . . ?
H3B_10 C3_10 H3C_10 109.5 . . ?
C1_10 C4_10 H4A_10 109.5 . . ?
C1_10 C4_10 H4B_10 109.5 . . ?
H4A_10 C4_10 H4B_10 109.5 . . ?
C1_10 C4_10 H4C_10 109.5 . . ?
H4A_10 C4_10 H4C_10 109.5 . . ?
H4B_10 C4_10 H4C_10 109.5 . . ?
C3_11 C1_11 C2_11 109.0(5) . . ?
C3_11 C1_11 C4_11 108.2(4) . . ?
C2_11 C1_11 C4_11 108.6(5) . . ?
C3_11 C1_11 C3_5 110.7(15) . . ?
C2_11 C1_11 C3_5 113.2(14) . . ?
C4_11 C1_11 C3_5 107.0(17) . . ?
C1_11 C2_11 H2A_11 109.5 . . ?
C1_11 C2_11 H2B_11 109.5 . . ?
H2A_11 C2_11 H2B_11 109.5 . . ?
C1_11 C2_11 H2C_11 109.5 . . ?
H2A_11 C2_11 H2C_11 109.5 . . ?
H2B_11 C2_11 H2C_11 109.5 . . ?
C1_11 C3_11 H3A_11 109.5 . . ?
C1_11 C3_11 H3B_11 109.5 . . ?
H3A_11 C3_11 H3B_11 109.5 . . ?
C1_11 C3_11 H3C_11 109.5 . . ?
H3A_11 C3_11 H3C_11 109.5 . . ?
H3B_11 C3_11 H3C_11 109.5 . . ?
C1_11 C4_11 H4A_11 109.5 . . ?
C1_11 C4_11 H4B_11 109.5 . . ?
H4A_11 C4_11 H4B_11 109.5 . . ?
C1_11 C4_11 H4C_11 109.5 . . ?
H4A_11 C4_11 H4C_11 109.5 . . ?
H4B_11 C4_11 H4C_11 109.5 . . ?

_refine_diff_density_max         2.950
_refine_diff_density_min         -1.525
_refine_diff_density_rms         0.111

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_MaHa048_DeDh_a
_database_code_depnum_ccdc_archive 'CCDC 2166949'
loop_
_audit_author_name
_audit_author_address
'Debabrata Dhara'
; Institut fuer Anorganische Chemie    Universitaet Wuerzburg    Am Hubland    
Germany
;
_audit_update_record             
;
2022-04-17 deposited with the CCDC.	2022-08-01 downloaded from the CCDC.
;
_audit_creation_method           'CrysAlisPro 1.171.41.73a (Rigaku OD, 2020)'
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C90 H122 Al2 Fe2 I2 N4, C6 H14'
_chemical_formula_sum            'C96 H136 Al2 Fe2 I2 N4'
_chemical_formula_weight         1765.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
_cell_length_a                   15.8692(2)
_cell_length_b                   16.9522(3)
_cell_length_c                   18.67859(19)
_cell_angle_alpha                112.0886(13)
_cell_angle_beta                 93.6385(11)
_cell_angle_gamma                100.4721(13)
_cell_volume                     4530.36(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    99.99(10)
_cell_measurement_reflns_used    28144
_cell_measurement_theta_min      2.5930
_cell_measurement_theta_max      76.4100

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_F_000             1848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.323
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.084
_exptl_absorpt_coefficient_mu    8.408
_shelx_estimated_absorpt_T_min   0.173
_shelx_estimated_absorpt_T_max   0.552
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.53386
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.73a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      99.99(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            61135
_diffrn_reflns_av_unetI/netI     0.0600
_diffrn_reflns_av_R_equivalents  0.0750
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.5801
_diffrn_reflns_theta_max         77.4246
_diffrn_reflns_theta_full        66.9682
_diffrn_measured_fraction_theta_max 0.9596
_diffrn_measured_fraction_theta_full 0.9967
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             18481
_reflns_number_gt                15048
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'CrysAlisPro 1.171.41.73a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.73a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.73a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;

The displacement parameters of atoms C8 to C14  
of the residues 6 and 16 (XYL) were restrained to the same value with similarity 
restraint SIMU.

The atomic displacement parameters of atoms C8 to C14 of the disordered 
tert-butylgroup (Residues 6 and 16 (XYL)) were restraint with RIGU keyword in 
ShelXL input ('enhanced rigid bond' restraint for all bonds in the connectivity 
list. Standard values of 0.003 for both parameters s1 and s2 were used).

The 1-2 and 
1-3 distances in residues 6 and 16 (XYL) were restrained to the same values 
with SAME due to disorder on the tertiary butyl group attached tothe ring.

;
# start Validation Reply Form
_vrf_PLAT971_MaHa048_DeDh_a      
;
PROBLEM: Check Calcd Resid. Dens.  0.99A   From I3_1            2.51 eA-3  
RESPONSE: Due to the high electron density of iodine a residual electron density
was observed using a copper source. A measurement using molybdenum as a x-ray 
source might prevent this from happening but for the crystal rather weak 
reflexes were observed at higher resolutions therefore the crystal was measured
using copper.
;
# end Validation Reply Form
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0855P)²+13.1277P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18481
_refine_ls_number_parameters     1029
_refine_ls_number_restraints     150
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0597
_refine_ls_wR_factor_ref         0.1592
_refine_ls_wR_factor_gt          0.1499
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_1 Al 0.30140(9) 0.50943(9) 0.22020(8) 0.0186(3) Uani 1 1 d . . . . .
Al2_1 Al 0.14885(9) 0.55069(9) 0.21330(8) 0.0177(3) Uani 1 1 d . . . . .
I3_1 I 0.41966(2) 0.63339(2) 0.20441(2) 0.02324(9) Uani 1 1 d . . . . .
I4_1 I 0.06742(2) 0.42838(2) 0.07769(2) 0.02277(9) Uani 1 1 d . . . . .
N1_2 N 0.2812(3) 0.3965(3) 0.0395(2) 0.0214(8) Uani 1 1 d . . . . .
C2_2 C 0.2746(3) 0.4044(3) 0.1142(3) 0.0212(9) Uani 1 1 d . . . . .
N3_2 N 0.2362(3) 0.3227(3) 0.1062(2) 0.0207(8) Uani 1 1 d . . . . .
C4_2 C 0.2197(3) 0.2646(3) 0.0288(3) 0.0238(10) Uani 1 1 d . . . . .
C5_2 C 0.2483(3) 0.3114(3) -0.0129(3) 0.0237(10) Uani 1 1 d . . . . .
C6_2 C 0.3046(4) 0.4684(4) 0.0144(3) 0.0285(11) Uani 1 1 d . . . . .
H6A_2 H 0.3197 0.5238 0.0602 0.043 Uiso 1 1 calc R U . . .
H6B_2 H 0.2555 0.4687 -0.0199 0.043 Uiso 1 1 calc R U . . .
H6C_2 H 0.3544 0.4608 -0.0139 0.043 Uiso 1 1 calc R U . . .
C7_2 C 0.1997(3) 0.3030(3) 0.1688(3) 0.0240(10) Uani 1 1 d . . . . .
H7A_2 H 0.2291 0.3475 0.2194 0.036 Uiso 1 1 calc R U . . .
H7B_2 H 0.2076 0.2455 0.1649 0.036 Uiso 1 1 calc R U . . .
H7C_2 H 0.1377 0.3026 0.1644 0.036 Uiso 1 1 calc R U . . .
C8_2 C 0.1818(4) 0.1700(4) 0.0039(3) 0.0331(12) Uani 1 1 d . . . . .
H8A_2 H 0.1703 0.1421 -0.0532 0.050 Uiso 1 1 calc R U . . .
H8B_2 H 0.1275 0.1622 0.0253 0.050 Uiso 1 1 calc R U . . .
H8C_2 H 0.2226 0.1431 0.0233 0.050 Uiso 1 1 calc R U . . .
C9_2 C 0.2469(4) 0.2848(4) -0.0993(3) 0.0331(12) Uani 1 1 d . . . . .
H9A_2 H 0.2206 0.2224 -0.1263 0.050 Uiso 1 1 calc R U . . .
H9B_2 H 0.3062 0.2964 -0.1107 0.050 Uiso 1 1 calc R U . . .
H9C_2 H 0.2129 0.3184 -0.1173 0.050 Uiso 1 1 calc R U . . .
N1_3 N 0.1936(3) 0.6854(3) 0.1340(2) 0.0205(8) Uani 1 1 d . . . . .
C2_3 C 0.1899(3) 0.6643(3) 0.1971(3) 0.0184(9) Uani 1 1 d . . . . .
N3_3 N 0.2416(3) 0.7343(3) 0.2557(2) 0.0201(8) Uani 1 1 d . . . . .
C4_3 C 0.2776(3) 0.7982(3) 0.2300(3) 0.0228(10) Uani 1 1 d . . . . .
C5_3 C 0.2469(3) 0.7674(3) 0.1533(3) 0.0213(9) Uani 1 1 d . . . . .
C6_3 C 0.1479(4) 0.6320(3) 0.0562(3) 0.0257(10) Uani 1 1 d . . . . .
H6A_3 H 0.1887 0.6058 0.0224 0.039 Uiso 1 1 calc R U . . .
H6B_3 H 0.1216 0.6683 0.0352 0.039 Uiso 1 1 calc R U . . .
H6C_3 H 0.1025 0.5856 0.0584 0.039 Uiso 1 1 calc R U . . .
C7_3 C 0.2641(3) 0.7391(3) 0.3345(3) 0.0234(10) Uani 1 1 d . . . . .
H7A_3 H 0.2221 0.6950 0.3436 0.035 Uiso 1 1 calc R U . . .
H7B_3 H 0.2629 0.7973 0.3726 0.035 Uiso 1 1 calc R U . . .
H7C_3 H 0.3222 0.7283 0.3401 0.035 Uiso 1 1 calc R U . . .
C8_3 C 0.3382(4) 0.8807(4) 0.2826(3) 0.0348(13) Uani 1 1 d . . . . .
H8A_3 H 0.3574 0.9158 0.2529 0.052 Uiso 1 1 calc R U . . .
H8B_3 H 0.3885 0.8672 0.3050 0.052 Uiso 1 1 calc R U . . .
H8C_3 H 0.3087 0.9135 0.3248 0.052 Uiso 1 1 calc R U . . .
C9_3 C 0.2640(4) 0.8058(4) 0.0944(3) 0.0271(11) Uani 1 1 d . . . . .
H9A_3 H 0.3066 0.8615 0.1189 0.041 Uiso 1 1 calc R U . . .
H9B_3 H 0.2100 0.8156 0.0744 0.041 Uiso 1 1 calc R U . . .
H9C_3 H 0.2868 0.7655 0.0512 0.041 Uiso 1 1 calc R U . . .
Fe1_4 Fe 0.49588(5) 0.49838(5) 0.34721(4) 0.01888(16) Uani 1 1 d . . . . .
C2_4 C 0.3663(3) 0.4758(3) 0.2960(3) 0.0180(9) Uani 1 1 d . . . . .
C3_4 C 0.3966(3) 0.3956(3) 0.2830(3) 0.0203(9) Uani 1 1 d . . . . .
C4_4 C 0.4217(3) 0.3928(3) 0.3560(3) 0.0221(10) Uani 1 1 d . . . . .
H4_4 H 0.4424 0.3466 0.3630 0.027 Uiso 1 1 calc R U . . .
C5_4 C 0.4112(3) 0.4693(3) 0.4166(3) 0.0199(9) Uani 1 1 d . . . . .
H5_4 H 0.4243 0.4839 0.4710 0.024 Uiso 1 1 calc R U . . .
C6_4 C 0.3773(3) 0.5212(3) 0.3812(3) 0.0191(9) Uani 1 1 d . . . . .
C7_4 C 0.5833(3) 0.5347(4) 0.2816(3) 0.0253(10) Uani 1 1 d . . . . .
H7_4 H 0.5708 0.5317 0.2301 0.030 Uiso 1 1 calc R U . . .
C8_4 C 0.6056(3) 0.4671(4) 0.3025(3) 0.0260(10) Uani 1 1 d . . . . .
H8_4 H 0.6099 0.4109 0.2673 0.031 Uiso 1 1 calc R U . . .
C9_4 C 0.6201(3) 0.4993(4) 0.3852(3) 0.0275(11) Uani 1 1 d . . . . .
H9_4 H 0.6360 0.4683 0.4152 0.033 Uiso 1 1 calc R U . . .
C10_4 C 0.6065(3) 0.5860(4) 0.4158(3) 0.0272(11) Uani 1 1 d . . . . .
H10_4 H 0.6120 0.6232 0.4694 0.033 Uiso 1 1 calc R U . . .
C11_4 C 0.5834(3) 0.6066(4) 0.3515(3) 0.0253(10) Uani 1 1 d . . . . .
H11_4 H 0.5701 0.6602 0.3548 0.030 Uiso 1 1 calc R U . . .
Fe1_5 Fe -0.07551(5) 0.55358(5) 0.26449(4) 0.01831(15) Uani 1 1 d . . . . .
C2_5 C 0.0602(3) 0.5695(3) 0.2856(3) 0.0201(9) Uani 1 1 d . . . . .
C3_5 C 0.0314(3) 0.6485(3) 0.3302(3) 0.0191(9) Uani 1 1 d . . . . .
C4_5 C -0.0291(3) 0.6285(3) 0.3789(3) 0.0213(9) Uani 1 1 d . . . . .
H4_5 H -0.0570 0.6686 0.4142 0.026 Uiso 1 1 calc R U . . .
C5_5 C -0.0395(3) 0.5389(3) 0.3649(3) 0.0228(10) Uani 1 1 d . . . . .
H5_5 H -0.0758 0.5084 0.3891 0.027 Uiso 1 1 calc R U . . .
C6_5 C 0.0139(3) 0.5022(3) 0.3081(3) 0.0178(9) Uani 1 1 d . . . . .
C7_5 C -0.1158(3) 0.5553(4) 0.1584(3) 0.0247(10) Uani 1 1 d . . . . .
H7_5 H -0.0785 0.5719 0.1262 0.030 Uiso 1 1 calc R U . . .
C8_5 C -0.1533(3) 0.6122(4) 0.2185(3) 0.0259(10) Uani 1 1 d . . . . .
H8_5 H -0.1464 0.6732 0.2326 0.031 Uiso 1 1 calc R U . . .
C9_5 C -0.2027(3) 0.5622(4) 0.2539(3) 0.0286(11) Uani 1 1 d . . . . .
H9_5 H -0.2342 0.5838 0.2960 0.034 Uiso 1 1 calc R U . . .
C10_5 C -0.1967(3) 0.4740(4) 0.2148(3) 0.0277(11) Uani 1 1 d . . . . .
H10_5 H -0.2233 0.4261 0.2264 0.033 Uiso 1 1 calc R U . . .
C11_5 C -0.1438(3) 0.4696(4) 0.1550(3) 0.0256(10) Uani 1 1 d . . . . .
H11_5 H -0.1299 0.4183 0.1192 0.031 Uiso 1 1 calc R U . . .
C1_6 C 0.4072(3) 0.3269(3) 0.2081(3) 0.0203(9) Uani 1 1 d . . . . .
C2_6 C 0.4476(3) 0.3468(3) 0.1509(3) 0.0214(9) Uani 1 1 d . . . . .
H2_6 H 0.4628 0.4059 0.1565 0.026 Uiso 1 1 calc R U . . .
C3_6 C 0.4662(3) 0.2818(3) 0.0856(3) 0.0210(9) Uani 1 1 d . . . . .
C4_6 C 0.4399(3) 0.1950(3) 0.0771(3) 0.0239(10) Uani 1 1 d . . . . .
H4_6 H 0.4510 0.1499 0.0323 0.029 Uiso 1 1 calc R U . . .
C5_6 C 0.3979(3) 0.1726(3) 0.1321(3) 0.0257(10) Uani 1 1 d . . . . .
C6_6 C 0.3834(3) 0.2400(3) 0.1981(3) 0.0223(10) Uani 1 1 d . . . . .
H6_6 H 0.3564 0.2260 0.2372 0.027 Uiso 1 1 calc R U . . .
C7_6 C 0.5216(3) 0.3073(4) 0.0296(3) 0.0239(10) Uani 1 1 d . . . . .
C9_6 C 0.6154(4) 0.3439(4) 0.0705(3) 0.0335(12) Uani 1 1 d . . . . .
H9A_6 H 0.6521 0.3588 0.0352 0.050 Uiso 1 1 calc R U . . .
H9B_6 H 0.6358 0.2998 0.0848 0.050 Uiso 1 1 calc R U . . .
H9C_6 H 0.6183 0.3963 0.1177 0.050 Uiso 1 1 calc R U . . .
C10_6 C 0.4889(4) 0.3759(4) 0.0079(4) 0.0364(13) Uani 1 1 d . . . . .
H10A_6 H 0.4937 0.4289 0.0551 0.055 Uiso 1 1 calc R U . . .
H10B_6 H 0.4282 0.3531 -0.0163 0.055 Uiso 1 1 calc R U . . .
H10C_6 H 0.5238 0.3898 -0.0290 0.055 Uiso 1 1 calc R U . . .
C11_6 C 0.5194(4) 0.2287(4) -0.0463(3) 0.0352(13) Uani 1 1 d . . . . .
H11A_6 H 0.4593 0.2024 -0.0715 0.053 Uiso 1 1 calc R U . . .
H11B_6 H 0.5445 0.1854 -0.0346 0.053 Uiso 1 1 calc R U . . .
H11C_6 H 0.5530 0.2478 -0.0814 0.053 Uiso 1 1 calc R U . . .
C8_6 C 0.3721(16) 0.078(2) 0.1249(14) 0.038(2) Uani 0.250(11) 1 d D U P A 1
C12_6 C 0.4513(17) 0.0554(17) 0.1577(17) 0.043(3) Uani 0.250(11) 1 d D U P A 1
H12A_6 H 0.4368 -0.0055 0.1520 0.065 Uiso 0.250(11) 1 calc R U P A 1
H12B_6 H 0.4683 0.0938 0.2130 0.065 Uiso 0.250(11) 1 calc R U P A 1
H12C_6 H 0.4993 0.0637 0.1289 0.065 Uiso 0.250(11) 1 calc R U P A 1
C13_6 C 0.2985(19) 0.0628(17) 0.1703(18) 0.043(3) Uani 0.250(11) 1 d D U P A 1
H13A_6 H 0.2516 0.0887 0.1590 0.065 Uiso 0.250(11) 1 calc R U P A 1
H13B_6 H 0.3200 0.0900 0.2264 0.065 Uiso 0.250(11) 1 calc R U P A 1
H13C_6 H 0.2766 -0.0001 0.1548 0.065 Uiso 0.250(11) 1 calc R U P A 1
C14_6 C 0.346(2) 0.0153(16) 0.0397(13) 0.038(3) Uani 0.250(11) 1 d D U P A 1
H14A_6 H 0.2934 0.0259 0.0182 0.058 Uiso 0.250(11) 1 calc R U P A 1
H14B_6 H 0.3352 -0.0450 0.0360 0.058 Uiso 0.250(11) 1 calc R U P A 1
H14C_6 H 0.3929 0.0246 0.0100 0.058 Uiso 0.250(11) 1 calc R U P A 1
C8_16 C 0.3711(6) 0.0776(8) 0.1248(6) 0.0338(13) Uani 0.750(11) 1 d D U P A 2
C12_16 C 0.4215(7) 0.0709(6) 0.1943(6) 0.0423(18) Uani 0.750(11) 1 d D U P A 2
H12A_16 H 0.4031 0.1066 0.2428 0.063 Uiso 0.750(11) 1 calc R U P A 2
H12B_16 H 0.4837 0.0919 0.1958 0.063 Uiso 0.750(11) 1 calc R U P A 2
H12C_16 H 0.4101 0.0099 0.1885 0.063 Uiso 0.750(11) 1 calc R U P A 2
C13_16 C 0.2741(6) 0.0536(5) 0.1279(6) 0.0376(17) Uani 0.750(11) 1 d D U P A 2
H13A_16 H 0.2586 -0.0060 0.1257 0.056 Uiso 0.750(11) 1 calc R U P A 2
H13B_16 H 0.2413 0.0572 0.0834 0.056 Uiso 0.750(11) 1 calc R U P A 2
H13C_16 H 0.2603 0.0943 0.1766 0.056 Uiso 0.750(11) 1 calc R U P A 2
C14_16 C 0.3911(8) 0.0114(6) 0.0500(6) 0.049(2) Uani 0.750(11) 1 d D U P A 2
H14A_16 H 0.4537 0.0233 0.0488 0.073 Uiso 0.750(11) 1 calc R U P A 2
H14B_16 H 0.3608 0.0158 0.0048 0.073 Uiso 0.750(11) 1 calc R U P A 2
H14C_16 H 0.3717 -0.0476 0.0484 0.073 Uiso 0.750(11) 1 calc R U P A 2
C1_7 C 0.3593(3) 0.6064(3) 0.4331(3) 0.0192(9) Uani 1 1 d . . . . .
C2_7 C 0.2878(3) 0.6066(3) 0.4733(3) 0.0214(9) Uani 1 1 d . . . . .
H2_7 H 0.2461 0.5538 0.4605 0.026 Uiso 1 1 calc R U . . .
C3_7 C 0.2768(3) 0.6837(3) 0.5320(3) 0.0215(10) Uani 1 1 d . . . . .
C4_7 C 0.3399(3) 0.7607(3) 0.5499(3) 0.0243(10) Uani 1 1 d . . . . .
H4_7 H 0.3338 0.8131 0.5902 0.029 Uiso 1 1 calc R U . . .
C5_7 C 0.4109(3) 0.7626(3) 0.5102(3) 0.0236(10) Uani 1 1 d . . . . .
C6_7 C 0.4188(3) 0.6849(3) 0.4505(3) 0.0227(10) Uani 1 1 d . . . . .
H6_7 H 0.4656 0.6857 0.4213 0.027 Uiso 1 1 calc R U . . .
C7_7 C 0.2014(3) 0.6821(3) 0.5803(3) 0.0233(10) Uani 1 1 d . . . . .
C8_7 C 0.4814(3) 0.8459(3) 0.5305(3) 0.0279(11) Uani 1 1 d . . . . .
C9_7 C 0.1186(4) 0.6218(4) 0.5286(3) 0.0336(12) Uani 1 1 d . . . . .
H9A_7 H 0.0702 0.6280 0.5588 0.050 Uiso 1 1 calc R U . . .
H9B_7 H 0.1252 0.5613 0.5098 0.050 Uiso 1 1 calc R U . . .
H9C_7 H 0.1072 0.6374 0.4840 0.050 Uiso 1 1 calc R U . . .
C10_7 C 0.1826(4) 0.7726(4) 0.6210(4) 0.0377(14) Uani 1 1 d . . . . .
H10A_7 H 0.1713 0.7968 0.5822 0.057 Uiso 1 1 calc R U . . .
H10B_7 H 0.2328 0.8112 0.6594 0.057 Uiso 1 1 calc R U . . .
H10C_7 H 0.1318 0.7678 0.6476 0.057 Uiso 1 1 calc R U . . .
C11_7 C 0.2266(4) 0.6497(4) 0.6429(3) 0.0354(13) Uani 1 1 d . . . . .
H11A_7 H 0.2803 0.6882 0.6758 0.053 Uiso 1 1 calc R U . . .
H11B_7 H 0.2353 0.5902 0.6178 0.053 Uiso 1 1 calc R U . . .
H11C_7 H 0.1802 0.6499 0.6752 0.053 Uiso 1 1 calc R U . . .
C12_7 C 0.4829(4) 0.8720(4) 0.4607(4) 0.0358(13) Uani 1 1 d . . . . .
H12A_7 H 0.4893 0.8225 0.4144 0.054 Uiso 1 1 calc R U . . .
H12B_7 H 0.5316 0.9215 0.4717 0.054 Uiso 1 1 calc R U . . .
H12C_7 H 0.4286 0.8887 0.4513 0.054 Uiso 1 1 calc R U . . .
C13_7 C 0.4675(4) 0.9231(4) 0.6007(3) 0.0341(12) Uani 1 1 d . . . . .
H13A_7 H 0.4118 0.9365 0.5896 0.051 Uiso 1 1 calc R U . . .
H13B_7 H 0.5143 0.9742 0.6109 0.051 Uiso 1 1 calc R U . . .
H13C_7 H 0.4677 0.9084 0.6466 0.051 Uiso 1 1 calc R U . . .
C14_7 C 0.5710(4) 0.8280(4) 0.5499(4) 0.0414(14) Uani 1 1 d . . . . .
H14A_7 H 0.5686 0.8059 0.5914 0.062 Uiso 1 1 calc R U . . .
H14B_7 H 0.6154 0.8824 0.5674 0.062 Uiso 1 1 calc R U . . .
H14C_7 H 0.5853 0.7846 0.5031 0.062 Uiso 1 1 calc R U . . .
C1_8 C 0.0548(3) 0.7384(3) 0.3334(3) 0.0205(9) Uani 1 1 d . . . . .
C2_8 C 0.0388(3) 0.7597(3) 0.2683(3) 0.0199(9) Uani 1 1 d . . . . .
H2_8 H 0.0165 0.7143 0.2186 0.024 Uiso 1 1 calc R U . . .
C3_8 C 0.0552(3) 0.8461(3) 0.2758(3) 0.0222(10) Uani 1 1 d . . . . .
C4_8 C 0.0920(3) 0.9122(3) 0.3488(3) 0.0242(10) Uani 1 1 d . . . . .
H4_8 H 0.1045 0.9712 0.3540 0.029 Uiso 1 1 calc R U . . .
C5_8 C 0.1107(3) 0.8934(3) 0.4139(3) 0.0233(10) Uani 1 1 d . . . . .
C6_8 C 0.0893(3) 0.8069(3) 0.4051(3) 0.0232(10) Uani 1 1 d . . . . .
H6_8 H 0.0986 0.7938 0.4497 0.028 Uiso 1 1 calc R U . . .
C7_8 C 0.0295(3) 0.8726(3) 0.2090(3) 0.0233(10) Uani 1 1 d . . . . .
C8_8 C 0.1561(3) 0.9654(3) 0.4931(3) 0.0270(11) Uani 1 1 d . . . . .
C9_8 C 0.0022(4) 0.7934(4) 0.1301(3) 0.0269(11) Uani 1 1 d . . . . .
H9A_8 H 0.0502 0.7638 0.1175 0.040 Uiso 1 1 calc R U . . .
H9B_8 H -0.0126 0.8134 0.0890 0.040 Uiso 1 1 calc R U . . .
H9C_8 H -0.0482 0.7528 0.1336 0.040 Uiso 1 1 calc R U . . .
C10_8 C 0.1047(4) 0.9375(4) 0.2004(3) 0.0314(12) Uani 1 1 d . . . . .
H10A_8 H 0.1174 0.9917 0.2475 0.047 Uiso 1 1 calc R U . . .
H10B_8 H 0.0888 0.9500 0.1549 0.047 Uiso 1 1 calc R U . . .
H10C_8 H 0.1560 0.9123 0.1934 0.047 Uiso 1 1 calc R U . . .
C11_8 C -0.0480(4) 0.9158(4) 0.2282(3) 0.0307(12) Uani 1 1 d . . . . .
H11A_8 H -0.0955 0.8751 0.2357 0.046 Uiso 1 1 calc R U . . .
H11B_8 H -0.0673 0.9308 0.1850 0.046 Uiso 1 1 calc R U . . .
H11C_8 H -0.0306 0.9689 0.2761 0.046 Uiso 1 1 calc R U . . .
C12_8 C 0.1705(4) 1.0569(4) 0.4929(3) 0.0349(13) Uani 1 1 d . . . . .
H12A_8 H 0.1989 1.1000 0.5444 0.052 Uiso 1 1 calc R U . . .
H12B_8 H 0.1145 1.0691 0.4807 0.052 Uiso 1 1 calc R U . . .
H12C_8 H 0.2071 1.0603 0.4534 0.052 Uiso 1 1 calc R U . . .
C13_8 C 0.1012(4) 0.9631(4) 0.5579(3) 0.0316(12) Uani 1 1 d . . . . .
H13A_8 H 0.0880 0.9038 0.5567 0.047 Uiso 1 1 calc R U . . .
H13B_8 H 0.0470 0.9805 0.5493 0.047 Uiso 1 1 calc R U . . .
H13C_8 H 0.1336 1.0036 0.6089 0.047 Uiso 1 1 calc R U . . .
C14_8 C 0.2445(3) 0.9475(4) 0.5113(3) 0.0284(11) Uani 1 1 d . . . . .
H14A_8 H 0.2805 0.9520 0.4717 0.043 Uiso 1 1 calc R U . . .
H14B_8 H 0.2366 0.8887 0.5109 0.043 Uiso 1 1 calc R U . . .
H14C_8 H 0.2730 0.9905 0.5629 0.043 Uiso 1 1 calc R U . . .
C1_9 C 0.0214(3) 0.4094(3) 0.2863(3) 0.0203(9) Uani 1 1 d . . . . .
C2_9 C -0.0309(3) 0.3409(3) 0.2224(3) 0.0220(10) Uani 1 1 d . . . . .
H2_9 H -0.0680 0.3537 0.1883 0.026 Uiso 1 1 calc R U . . .
C3_9 C -0.0300(3) 0.2539(3) 0.2074(3) 0.0219(10) Uani 1 1 d . . . . .
C4_9 C 0.0243(3) 0.2366(3) 0.2589(3) 0.0212(9) Uani 1 1 d . . . . .
H4_9 H 0.0255 0.1778 0.2494 0.025 Uiso 1 1 calc R U . . .
C5_9 C 0.0771(3) 0.3037(3) 0.3239(3) 0.0226(10) Uani 1 1 d . . . . .
C6_9 C 0.0762(3) 0.3897(3) 0.3367(3) 0.0201(9) Uani 1 1 d . . . . .
H6_9 H 0.1128 0.4359 0.3800 0.024 Uiso 1 1 calc R U . . .
C7_9 C -0.0904(4) 0.1801(4) 0.1368(3) 0.0294(11) Uani 1 1 d . . . . .
C8_9 C 0.1326(3) 0.2800(3) 0.3809(3) 0.0228(10) Uani 1 1 d . . . . .
C9_9 C -0.0686(4) 0.1915(4) 0.0617(3) 0.0385(14) Uani 1 1 d . . . . .
H9A_9 H -0.0079 0.1894 0.0567 0.058 Uiso 1 1 calc R U . . .
H9B_9 H -0.0780 0.2480 0.0641 0.058 Uiso 1 1 calc R U . . .
H9C_9 H -0.1060 0.1444 0.0165 0.058 Uiso 1 1 calc R U . . .
C10_9 C -0.1849(4) 0.1866(5) 0.1441(4) 0.0467(16) Uani 1 1 d . . . . .
H10A_9 H -0.2230 0.1396 0.0992 0.070 Uiso 1 1 calc R U . . .
H10B_9 H -0.1923 0.2432 0.1454 0.070 Uiso 1 1 calc R U . . .
H10C_9 H -0.1998 0.1809 0.1924 0.070 Uiso 1 1 calc R U . . .
C11_9 C -0.0813(6) 0.0895(4) 0.1290(4) 0.0529(18) Uani 1 1 d . . . . .
H11A_9 H -0.0217 0.0840 0.1220 0.079 Uiso 1 1 calc R U . . .
H11B_9 H -0.1211 0.0454 0.0836 0.079 Uiso 1 1 calc R U . . .
H11C_9 H -0.0953 0.0809 0.1762 0.079 Uiso 1 1 calc R U . . .
C12_9 C 0.1997(4) 0.2327(4) 0.3380(3) 0.0346(12) Uani 1 1 d . . . . .
H12A_9 H 0.2392 0.2721 0.3215 0.052 Uiso 1 1 calc R U . . .
H12B_9 H 0.1700 0.1810 0.2919 0.052 Uiso 1 1 calc R U . . .
H12C_9 H 0.2328 0.2147 0.3730 0.052 Uiso 1 1 calc R U . . .
C13_9 C 0.1801(4) 0.3595(4) 0.4521(3) 0.0318(12) Uani 1 1 d . . . . .
H13A_9 H 0.2196 0.3986 0.4354 0.048 Uiso 1 1 calc R U . . .
H13B_9 H 0.2132 0.3408 0.4865 0.048 Uiso 1 1 calc R U . . .
H13C_9 H 0.1380 0.3903 0.4803 0.048 Uiso 1 1 calc R U . . .
C14_9 C 0.0728(4) 0.2189(4) 0.4092(3) 0.0304(11) Uani 1 1 d . . . . .
H14A_9 H 0.1067 0.2059 0.4473 0.046 Uiso 1 1 calc R U . . .
H14B_9 H 0.0460 0.1645 0.3645 0.046 Uiso 1 1 calc R U . . .
H14C_9 H 0.0275 0.2475 0.4336 0.046 Uiso 1 1 calc R U . . .
C1_10 C 0.7101(5) 0.7708(5) 0.3014(4) 0.0473(16) Uani 1 1 d . . . . .
H1A_10 H 0.6940 0.7198 0.2516 0.071 Uiso 1 1 calc R U . . .
H1B_10 H 0.7157 0.7513 0.3443 0.071 Uiso 1 1 calc R U . . .
H1C_10 H 0.7654 0.8073 0.3010 0.071 Uiso 1 1 calc R U . . .
C2_10 C 0.6412(5) 0.8229(4) 0.3123(4) 0.0450(15) Uani 1 1 d . . . . .
H2A_10 H 0.6560 0.8716 0.3644 0.054 Uiso 1 1 calc R U . . .
H2B_10 H 0.5855 0.7850 0.3118 0.054 Uiso 1 1 calc R U . . .
C3_10 C 0.6286(5) 0.8604(5) 0.2508(4) 0.0517(17) Uani 1 1 d . . . . .
H3A_10 H 0.6161 0.8118 0.1987 0.062 Uiso 1 1 calc R U . . .
H3B_10 H 0.5771 0.8863 0.2588 0.062 Uiso 1 1 calc R U . . .
C4_10 C 0.7037(6) 0.9283(5) 0.2506(4) 0.0549(18) Uani 1 1 d . . . . .
H4A_10 H 0.7566 0.9052 0.2507 0.066 Uiso 1 1 calc R U . . .
H4B_10 H 0.7106 0.9802 0.3001 0.066 Uiso 1 1 calc R U . . .
C5_10 C 0.6991(5) 0.9590(6) 0.1826(5) 0.060(2) Uani 1 1 d . . . . .
H5A_10 H 0.7556 0.9971 0.1855 0.072 Uiso 1 1 calc R U . . .
H5B_10 H 0.6890 0.9074 0.1325 0.072 Uiso 1 1 calc R U . . .
C6_10 C 0.6311(6) 1.0065(6) 0.1834(5) 0.064(2) Uani 1 1 d . . . . .
H6A_10 H 0.5750 0.9692 0.1805 0.097 Uiso 1 1 calc R U . . .
H6B_10 H 0.6305 1.0230 0.1384 0.097 Uiso 1 1 calc R U . . .
H6C_10 H 0.6422 1.0592 0.2317 0.097 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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_1 C2_4 2.007(5) . ?
Al1_1 C2_2 2.059(5) . ?
Al1_1 Al2_1 2.648(2) . ?
Al1_1 I3_1 2.6698(14) . ?
Al2_1 C2_5 1.996(5) . ?
Al2_1 C2_3 2.057(5) . ?
Al2_1 I4_1 2.6544(14) . ?
N1_2 C2_2 1.362(6) . ?
N1_2 C5_2 1.382(6) . ?
N1_2 C6_2 1.460(6) . ?
C2_2 N3_2 1.356(6) . ?
N3_2 C4_2 1.385(6) . ?
N3_2 C7_2 1.458(6) . ?
C4_2 C5_2 1.348(7) . ?
C4_2 C8_2 1.485(8) . ?
C5_2 C9_2 1.502(7) . ?
C6_2 H6A_2 0.9800 . ?
C6_2 H6B_2 0.9800 . ?
C6_2 H6C_2 0.9800 . ?
C7_2 H7A_2 0.9800 . ?
C7_2 H7B_2 0.9800 . ?
C7_2 H7C_2 0.9800 . ?
C8_2 H8A_2 0.9800 . ?
C8_2 H8B_2 0.9800 . ?
C8_2 H8C_2 0.9800 . ?
C9_2 H9A_2 0.9800 . ?
C9_2 H9B_2 0.9800 . ?
C9_2 H9C_2 0.9800 . ?
N1_3 C2_3 1.356(6) . ?
N1_3 C5_3 1.392(6) . ?
N1_3 C6_3 1.448(6) . ?
C2_3 N3_3 1.354(6) . ?
N3_3 C4_3 1.390(6) . ?
N3_3 C7_3 1.460(6) . ?
C4_3 C5_3 1.349(7) . ?
C4_3 C8_3 1.485(7) . ?
C5_3 C9_3 1.488(7) . ?
C6_3 H6A_3 0.9800 . ?
C6_3 H6B_3 0.9800 . ?
C6_3 H6C_3 0.9800 . ?
C7_3 H7A_3 0.9800 . ?
C7_3 H7B_3 0.9800 . ?
C7_3 H7C_3 0.9800 . ?
C8_3 H8A_3 0.9800 . ?
C8_3 H8B_3 0.9800 . ?
C8_3 H8C_3 0.9800 . ?
C9_3 H9A_3 0.9800 . ?
C9_3 H9B_3 0.9800 . ?
C9_3 H9C_3 0.9800 . ?
Fe1_4 C4_4 2.024(5) . ?
Fe1_4 C3_4 2.036(5) . ?
Fe1_4 C5_4 2.046(5) . ?
Fe1_4 C9_4 2.047(5) . ?
Fe1_4 C8_4 2.049(5) . ?
Fe1_4 C11_4 2.061(5) . ?
Fe1_4 C10_4 2.065(5) . ?
Fe1_4 C7_4 2.069(5) . ?
Fe1_4 C6_4 2.079(5) . ?
Fe1_4 C2_4 2.117(5) . ?
C2_4 C3_4 1.464(7) . ?
C2_4 C6_4 1.465(6) . ?
C3_4 C4_4 1.416(7) . ?
C3_4 C1_6 1.489(7) . ?
C4_4 C5_4 1.410(7) . ?
C4_4 H4_4 0.9500 . ?
C5_4 C6_4 1.437(7) . ?
C5_4 H5_4 0.9500 . ?
C6_4 C1_7 1.497(7) . ?
C7_4 C11_4 1.411(8) . ?
C7_4 C8_4 1.435(8) . ?
C7_4 H7_4 0.9500 . ?
C8_4 C9_4 1.420(7) . ?
C8_4 H8_4 0.9500 . ?
C9_4 C10_4 1.426(8) . ?
C9_4 H9_4 0.9500 . ?
C10_4 C11_4 1.416(7) . ?
C10_4 H10_4 0.9500 . ?
C11_4 H11_4 0.9500 . ?
Fe1_5 C4_5 2.035(5) . ?
Fe1_5 C5_5 2.043(5) . ?
Fe1_5 C8_5 2.050(5) . ?
Fe1_5 C9_5 2.053(5) . ?
Fe1_5 C7_5 2.056(5) . ?
Fe1_5 C3_5 2.057(5) . ?
Fe1_5 C6_5 2.066(5) . ?
Fe1_5 C10_5 2.066(5) . ?
Fe1_5 C11_5 2.087(5) . ?
Fe1_5 C2_5 2.113(5) . ?
C2_5 C6_5 1.454(6) . ?
C2_5 C3_5 1.458(7) . ?
C3_5 C4_5 1.444(6) . ?
C3_5 C1_8 1.479(7) . ?
C4_5 C5_5 1.418(7) . ?
C4_5 H4_5 0.9500 . ?
C5_5 C6_5 1.427(7) . ?
C5_5 H5_5 0.9500 . ?
C6_5 C1_9 1.500(7) . ?
C7_5 C11_5 1.416(8) . ?
C7_5 C8_5 1.423(8) . ?
C7_5 H7_5 0.9500 . ?
C8_5 C9_5 1.419(7) . ?
C8_5 H8_5 0.9500 . ?
C9_5 C10_5 1.421(8) . ?
C9_5 H9_5 0.9500 . ?
C10_5 C11_5 1.427(7) . ?
C10_5 H10_5 0.9500 . ?
C11_5 H11_5 0.9500 . ?
C1_6 C6_6 1.389(7) . ?
C1_6 C2_6 1.397(7) . ?
C2_6 C3_6 1.394(7) . ?
C2_6 H2_6 0.9500 . ?
C3_6 C4_6 1.398(7) . ?
C3_6 C7_6 1.541(6) . ?
C4_6 C5_6 1.389(7) . ?
C4_6 H4_6 0.9500 . ?
C5_6 C6_6 1.397(7) . ?
C5_6 C8_6 1.53(4) . ?
C5_6 C8_16 1.541(13) . ?
C6_6 H6_6 0.9500 . ?
C7_6 C10_6 1.527(8) . ?
C7_6 C11_6 1.531(8) . ?
C7_6 C9_6 1.532(7) . ?
C9_6 H9A_6 0.9800 . ?
C9_6 H9B_6 0.9800 . ?
C9_6 H9C_6 0.9800 . ?
C10_6 H10A_6 0.9800 . ?
C10_6 H10B_6 0.9800 . ?
C10_6 H10C_6 0.9800 . ?
C11_6 H11A_6 0.9800 . ?
C11_6 H11B_6 0.9800 . ?
C11_6 H11C_6 0.9800 . ?
C8_6 C14_6 1.522(19) . ?
C8_6 C13_6 1.527(19) . ?
C8_6 C12_6 1.532(19) . ?
C12_6 H12A_6 0.9800 . ?
C12_6 H12B_6 0.9800 . ?
C12_6 H12C_6 0.9800 . ?
C13_6 H13A_6 0.9800 . ?
C13_6 H13B_6 0.9800 . ?
C13_6 H13C_6 0.9800 . ?
C14_6 H14A_6 0.9800 . ?
C14_6 H14B_6 0.9800 . ?
C14_6 H14C_6 0.9800 . ?
C8_16 C14_16 1.523(11) . ?
C8_16 C13_16 1.529(11) . ?
C8_16 C12_16 1.533(12) . ?
C12_16 H12A_16 0.9800 . ?
C12_16 H12B_16 0.9800 . ?
C12_16 H12C_16 0.9800 . ?
C13_16 H13A_16 0.9800 . ?
C13_16 H13B_16 0.9800 . ?
C13_16 H13C_16 0.9800 . ?
C14_16 H14A_16 0.9800 . ?
C14_16 H14B_16 0.9800 . ?
C14_16 H14C_16 0.9800 . ?
C1_7 C6_7 1.395(7) . ?
C1_7 C2_7 1.399(7) . ?
C2_7 C3_7 1.404(7) . ?
C2_7 H2_7 0.9500 . ?
C3_7 C4_7 1.405(7) . ?
C3_7 C7_7 1.545(7) . ?
C4_7 C5_7 1.389(7) . ?
C4_7 H4_7 0.9500 . ?
C5_7 C6_7 1.403(7) . ?
C5_7 C8_7 1.536(7) . ?
C6_7 H6_7 0.9500 . ?
C7_7 C9_7 1.520(8) . ?
C7_7 C11_7 1.527(7) . ?
C7_7 C10_7 1.529(8) . ?
C8_7 C12_7 1.525(8) . ?
C8_7 C13_7 1.526(8) . ?
C8_7 C14_7 1.556(8) . ?
C9_7 H9A_7 0.9800 . ?
C9_7 H9B_7 0.9800 . ?
C9_7 H9C_7 0.9800 . ?
C10_7 H10A_7 0.9800 . ?
C10_7 H10B_7 0.9800 . ?
C10_7 H10C_7 0.9800 . ?
C11_7 H11A_7 0.9800 . ?
C11_7 H11B_7 0.9800 . ?
C11_7 H11C_7 0.9800 . ?
C12_7 H12A_7 0.9800 . ?
C12_7 H12B_7 0.9800 . ?
C12_7 H12C_7 0.9800 . ?
C13_7 H13A_7 0.9800 . ?
C13_7 H13B_7 0.9800 . ?
C13_7 H13C_7 0.9800 . ?
C14_7 H14A_7 0.9800 . ?
C14_7 H14B_7 0.9800 . ?
C14_7 H14C_7 0.9800 . ?
C1_8 C6_8 1.396(7) . ?
C1_8 C2_8 1.413(7) . ?
C2_8 C3_8 1.390(7) . ?
C2_8 H2_8 0.9500 . ?
C3_8 C4_8 1.402(7) . ?
C3_8 C7_8 1.535(7) . ?
C4_8 C5_8 1.396(7) . ?
C4_8 H4_8 0.9500 . ?
C5_8 C6_8 1.387(7) . ?
C5_8 C8_8 1.545(7) . ?
C6_8 H6_8 0.9500 . ?
C7_8 C10_8 1.528(7) . ?
C7_8 C11_8 1.537(7) . ?
C7_8 C9_8 1.544(7) . ?
C8_8 C12_8 1.528(8) . ?
C8_8 C14_8 1.531(8) . ?
C8_8 C13_8 1.544(8) . ?
C9_8 H9A_8 0.9800 . ?
C9_8 H9B_8 0.9800 . ?
C9_8 H9C_8 0.9800 . ?
C10_8 H10A_8 0.9800 . ?
C10_8 H10B_8 0.9800 . ?
C10_8 H10C_8 0.9800 . ?
C11_8 H11A_8 0.9800 . ?
C11_8 H11B_8 0.9800 . ?
C11_8 H11C_8 0.9800 . ?
C12_8 H12A_8 0.9800 . ?
C12_8 H12B_8 0.9800 . ?
C12_8 H12C_8 0.9800 . ?
C13_8 H13A_8 0.9800 . ?
C13_8 H13B_8 0.9800 . ?
C13_8 H13C_8 0.9800 . ?
C14_8 H14A_8 0.9800 . ?
C14_8 H14B_8 0.9800 . ?
C14_8 H14C_8 0.9800 . ?
C1_9 C2_9 1.393(7) . ?
C1_9 C6_9 1.412(7) . ?
C2_9 C3_9 1.396(7) . ?
C2_9 H2_9 0.9500 . ?
C3_9 C4_9 1.397(7) . ?
C3_9 C7_9 1.544(7) . ?
C4_9 C5_9 1.399(7) . ?
C4_9 H4_9 0.9500 . ?
C5_9 C6_9 1.389(7) . ?
C5_9 C8_9 1.550(7) . ?
C6_9 H6_9 0.9500 . ?
C7_9 C11_9 1.521(9) . ?
C7_9 C10_9 1.535(9) . ?
C7_9 C9_9 1.538(8) . ?
C8_9 C13_9 1.519(8) . ?
C8_9 C12_9 1.536(7) . ?
C8_9 C14_9 1.539(7) . ?
C9_9 H9A_9 0.9800 . ?
C9_9 H9B_9 0.9800 . ?
C9_9 H9C_9 0.9800 . ?
C10_9 H10A_9 0.9800 . ?
C10_9 H10B_9 0.9800 . ?
C10_9 H10C_9 0.9800 . ?
C11_9 H11A_9 0.9800 . ?
C11_9 H11B_9 0.9800 . ?
C11_9 H11C_9 0.9800 . ?
C12_9 H12A_9 0.9800 . ?
C12_9 H12B_9 0.9800 . ?
C12_9 H12C_9 0.9800 . ?
C13_9 H13A_9 0.9800 . ?
C13_9 H13B_9 0.9800 . ?
C13_9 H13C_9 0.9800 . ?
C14_9 H14A_9 0.9800 . ?
C14_9 H14B_9 0.9800 . ?
C14_9 H14C_9 0.9800 . ?
C1_10 C2_10 1.504(10) . ?
C1_10 H1A_10 0.9800 . ?
C1_10 H1B_10 0.9800 . ?
C1_10 H1C_10 0.9800 . ?
C2_10 C3_10 1.527(10) . ?
C2_10 H2A_10 0.9900 . ?
C2_10 H2B_10 0.9900 . ?
C3_10 C4_10 1.500(11) . ?
C3_10 H3A_10 0.9900 . ?
C3_10 H3B_10 0.9900 . ?
C4_10 C5_10 1.546(11) . ?
C4_10 H4A_10 0.9900 . ?
C4_10 H4B_10 0.9900 . ?
C5_10 C6_10 1.457(12) . ?
C5_10 H5A_10 0.9900 . ?
C5_10 H5B_10 0.9900 . ?
C6_10 H6A_10 0.9800 . ?
C6_10 H6B_10 0.9800 . ?
C6_10 H6C_10 0.9800 . ?

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
C2_4 Al1_1 C2_2 107.6(2) . . ?
C2_4 Al1_1 Al2_1 133.08(15) . . ?
C2_2 Al1_1 Al2_1 95.94(15) . . ?
C2_4 Al1_1 I3_1 103.11(14) . . ?
C2_2 Al1_1 I3_1 106.81(14) . . ?
Al2_1 Al1_1 I3_1 108.13(6) . . ?
C2_5 Al2_1 C2_3 108.1(2) . . ?
C2_5 Al2_1 Al1_1 133.40(15) . . ?
C2_3 Al2_1 Al1_1 97.45(14) . . ?
C2_5 Al2_1 I4_1 106.19(15) . . ?
C2_3 Al2_1 I4_1 108.06(14) . . ?
Al1_1 Al2_1 I4_1 101.68(6) . . ?
C2_2 N1_2 C5_2 111.0(4) . . ?
C2_2 N1_2 C6_2 125.9(4) . . ?
C5_2 N1_2 C6_2 122.3(4) . . ?
N3_2 C2_2 N1_2 103.9(4) . . ?
N3_2 C2_2 Al1_1 122.6(3) . . ?
N1_2 C2_2 Al1_1 133.3(4) . . ?
C2_2 N3_2 C4_2 111.8(4) . . ?
C2_2 N3_2 C7_2 123.4(4) . . ?
C4_2 N3_2 C7_2 123.5(4) . . ?
C5_2 C4_2 N3_2 106.1(4) . . ?
C5_2 C4_2 C8_2 130.9(5) . . ?
N3_2 C4_2 C8_2 122.9(5) . . ?
C4_2 C5_2 N1_2 107.2(4) . . ?
C4_2 C5_2 C9_2 130.9(5) . . ?
N1_2 C5_2 C9_2 121.9(5) . . ?
N1_2 C6_2 H6A_2 109.5 . . ?
N1_2 C6_2 H6B_2 109.5 . . ?
H6A_2 C6_2 H6B_2 109.5 . . ?
N1_2 C6_2 H6C_2 109.5 . . ?
H6A_2 C6_2 H6C_2 109.5 . . ?
H6B_2 C6_2 H6C_2 109.5 . . ?
N3_2 C7_2 H7A_2 109.5 . . ?
N3_2 C7_2 H7B_2 109.5 . . ?
H7A_2 C7_2 H7B_2 109.5 . . ?
N3_2 C7_2 H7C_2 109.5 . . ?
H7A_2 C7_2 H7C_2 109.5 . . ?
H7B_2 C7_2 H7C_2 109.5 . . ?
C4_2 C8_2 H8A_2 109.5 . . ?
C4_2 C8_2 H8B_2 109.5 . . ?
H8A_2 C8_2 H8B_2 109.5 . . ?
C4_2 C8_2 H8C_2 109.5 . . ?
H8A_2 C8_2 H8C_2 109.5 . . ?
H8B_2 C8_2 H8C_2 109.5 . . ?
C5_2 C9_2 H9A_2 109.5 . . ?
C5_2 C9_2 H9B_2 109.5 . . ?
H9A_2 C9_2 H9B_2 109.5 . . ?
C5_2 C9_2 H9C_2 109.5 . . ?
H9A_2 C9_2 H9C_2 109.5 . . ?
H9B_2 C9_2 H9C_2 109.5 . . ?
C2_3 N1_3 C5_3 111.2(4) . . ?
C2_3 N1_3 C6_3 125.8(4) . . ?
C5_3 N1_3 C6_3 123.0(4) . . ?
N3_3 C2_3 N1_3 104.1(4) . . ?
N3_3 C2_3 Al2_1 119.5(3) . . ?
N1_3 C2_3 Al2_1 134.8(4) . . ?
C2_3 N3_3 C4_3 111.8(4) . . ?
C2_3 N3_3 C7_3 124.5(4) . . ?
C4_3 N3_3 C7_3 123.5(4) . . ?
C5_3 C4_3 N3_3 106.2(4) . . ?
C5_3 C4_3 C8_3 131.5(5) . . ?
N3_3 C4_3 C8_3 122.4(4) . . ?
C4_3 C5_3 N1_3 106.7(4) . . ?
C4_3 C5_3 C9_3 130.9(5) . . ?
N1_3 C5_3 C9_3 122.4(4) . . ?
N1_3 C6_3 H6A_3 109.5 . . ?
N1_3 C6_3 H6B_3 109.5 . . ?
H6A_3 C6_3 H6B_3 109.5 . . ?
N1_3 C6_3 H6C_3 109.5 . . ?
H6A_3 C6_3 H6C_3 109.5 . . ?
H6B_3 C6_3 H6C_3 109.5 . . ?
N3_3 C7_3 H7A_3 109.5 . . ?
N3_3 C7_3 H7B_3 109.5 . . ?
H7A_3 C7_3 H7B_3 109.5 . . ?
N3_3 C7_3 H7C_3 109.5 . . ?
H7A_3 C7_3 H7C_3 109.5 . . ?
H7B_3 C7_3 H7C_3 109.5 . . ?
C4_3 C8_3 H8A_3 109.5 . . ?
C4_3 C8_3 H8B_3 109.5 . . ?
H8A_3 C8_3 H8B_3 109.5 . . ?
C4_3 C8_3 H8C_3 109.5 . . ?
H8A_3 C8_3 H8C_3 109.5 . . ?
H8B_3 C8_3 H8C_3 109.5 . . ?
C5_3 C9_3 H9A_3 109.5 . . ?
C5_3 C9_3 H9B_3 109.5 . . ?
H9A_3 C9_3 H9B_3 109.5 . . ?
C5_3 C9_3 H9C_3 109.5 . . ?
H9A_3 C9_3 H9C_3 109.5 . . ?
H9B_3 C9_3 H9C_3 109.5 . . ?
C4_4 Fe1_4 C3_4 40.84(19) . . ?
C4_4 Fe1_4 C5_4 40.55(19) . . ?
C3_4 Fe1_4 C5_4 68.78(19) . . ?
C4_4 Fe1_4 C9_4 105.0(2) . . ?
C3_4 Fe1_4 C9_4 129.7(2) . . ?
C5_4 Fe1_4 C9_4 111.4(2) . . ?
C4_4 Fe1_4 C8_4 109.6(2) . . ?
C3_4 Fe1_4 C8_4 106.1(2) . . ?
C5_4 Fe1_4 C8_4 140.7(2) . . ?
C9_4 Fe1_4 C8_4 40.6(2) . . ?
C4_4 Fe1_4 C11_4 171.7(2) . . ?
C3_4 Fe1_4 C11_4 147.02(19) . . ?
C5_4 Fe1_4 C11_4 136.9(2) . . ?
C9_4 Fe1_4 C11_4 67.7(2) . . ?
C8_4 Fe1_4 C11_4 67.9(2) . . ?
C4_4 Fe1_4 C10_4 131.7(2) . . ?
C3_4 Fe1_4 C10_4 169.7(2) . . ?
C5_4 Fe1_4 C10_4 109.8(2) . . ?
C9_4 Fe1_4 C10_4 40.6(2) . . ?
C8_4 Fe1_4 C10_4 68.2(2) . . ?
C11_4 Fe1_4 C10_4 40.1(2) . . ?
C4_4 Fe1_4 C7_4 142.5(2) . . ?
C3_4 Fe1_4 C7_4 114.0(2) . . ?
C5_4 Fe1_4 C7_4 176.9(2) . . ?
C9_4 Fe1_4 C7_4 68.1(2) . . ?
C8_4 Fe1_4 C7_4 40.8(2) . . ?
C11_4 Fe1_4 C7_4 39.9(2) . . ?
C10_4 Fe1_4 C7_4 67.7(2) . . ?
C4_4 Fe1_4 C6_4 68.15(19) . . ?
C3_4 Fe1_4 C6_4 68.46(19) . . ?
C5_4 Fe1_4 C6_4 40.77(18) . . ?
C9_4 Fe1_4 C6_4 145.0(2) . . ?
C8_4 Fe1_4 C6_4 174.0(2) . . ?
C11_4 Fe1_4 C6_4 115.1(2) . . ?
C10_4 Fe1_4 C6_4 117.6(2) . . ?
C7_4 Fe1_4 C6_4 138.2(2) . . ?
C4_4 Fe1_4 C2_4 69.09(19) . . ?
C3_4 Fe1_4 C2_4 41.22(19) . . ?
C5_4 Fe1_4 C2_4 69.27(18) . . ?
C9_4 Fe1_4 C2_4 170.6(2) . . ?
C8_4 Fe1_4 C2_4 133.24(19) . . ?
C11_4 Fe1_4 C2_4 118.60(19) . . ?
C10_4 Fe1_4 C2_4 148.7(2) . . ?
C7_4 Fe1_4 C2_4 111.74(19) . . ?
C6_4 Fe1_4 C2_4 40.86(18) . . ?
C3_4 C2_4 C6_4 104.5(4) . . ?
C3_4 C2_4 Al1_1 129.7(3) . . ?
C6_4 C2_4 Al1_1 124.8(4) . . ?
C3_4 C2_4 Fe1_4 66.4(3) . . ?
C6_4 C2_4 Fe1_4 68.2(2) . . ?
Al1_1 C2_4 Fe1_4 137.8(2) . . ?
C4_4 C3_4 C2_4 109.3(4) . . ?
C4_4 C3_4 C1_6 121.6(4) . . ?
C2_4 C3_4 C1_6 129.0(4) . . ?
C4_4 C3_4 Fe1_4 69.1(3) . . ?
C2_4 C3_4 Fe1_4 72.3(3) . . ?
C1_6 C3_4 Fe1_4 121.7(3) . . ?
C5_4 C4_4 C3_4 109.3(4) . . ?
C5_4 C4_4 Fe1_4 70.6(3) . . ?
C3_4 C4_4 Fe1_4 70.0(3) . . ?
C5_4 C4_4 H4_4 125.4 . . ?
C3_4 C4_4 H4_4 125.4 . . ?
Fe1_4 C4_4 H4_4 125.6 . . ?
C4_4 C5_4 C6_4 107.7(4) . . ?
C4_4 C5_4 Fe1_4 68.9(3) . . ?
C6_4 C5_4 Fe1_4 70.9(3) . . ?
C4_4 C5_4 H5_4 126.2 . . ?
C6_4 C5_4 H5_4 126.2 . . ?
Fe1_4 C5_4 H5_4 125.7 . . ?
C5_4 C6_4 C2_4 109.2(4) . . ?
C5_4 C6_4 C1_7 118.6(4) . . ?
C2_4 C6_4 C1_7 132.1(4) . . ?
C5_4 C6_4 Fe1_4 68.4(3) . . ?
C2_4 C6_4 Fe1_4 70.9(3) . . ?
C1_7 C6_4 Fe1_4 126.9(3) . . ?
C11_4 C7_4 C8_4 107.5(4) . . ?
C11_4 C7_4 Fe1_4 69.7(3) . . ?
C8_4 C7_4 Fe1_4 68.9(3) . . ?
C11_4 C7_4 H7_4 126.3 . . ?
C8_4 C7_4 H7_4 126.3 . . ?
Fe1_4 C7_4 H7_4 126.7 . . ?
C9_4 C8_4 C7_4 107.6(5) . . ?
C9_4 C8_4 Fe1_4 69.6(3) . . ?
C7_4 C8_4 Fe1_4 70.4(3) . . ?
C9_4 C8_4 H8_4 126.2 . . ?
C7_4 C8_4 H8_4 126.2 . . ?
Fe1_4 C8_4 H8_4 125.4 . . ?
C8_4 C9_4 C10_4 108.3(5) . . ?
C8_4 C9_4 Fe1_4 69.8(3) . . ?
C10_4 C9_4 Fe1_4 70.4(3) . . ?
C8_4 C9_4 H9_4 125.8 . . ?
C10_4 C9_4 H9_4 125.8 . . ?
Fe1_4 C9_4 H9_4 125.5 . . ?
C11_4 C10_4 C9_4 107.4(5) . . ?
C11_4 C10_4 Fe1_4 69.8(3) . . ?
C9_4 C10_4 Fe1_4 69.0(3) . . ?
C11_4 C10_4 H10_4 126.3 . . ?
C9_4 C10_4 H10_4 126.3 . . ?
Fe1_4 C10_4 H10_4 126.4 . . ?
C7_4 C11_4 C10_4 109.1(5) . . ?
C7_4 C11_4 Fe1_4 70.3(3) . . ?
C10_4 C11_4 Fe1_4 70.1(3) . . ?
C7_4 C11_4 H11_4 125.4 . . ?
C10_4 C11_4 H11_4 125.4 . . ?
Fe1_4 C11_4 H11_4 125.7 . . ?
C4_5 Fe1_5 C5_5 40.69(19) . . ?
C4_5 Fe1_5 C8_5 111.2(2) . . ?
C5_5 Fe1_5 C8_5 142.6(2) . . ?
C4_5 Fe1_5 C9_5 104.1(2) . . ?
C5_5 Fe1_5 C9_5 111.6(2) . . ?
C8_5 Fe1_5 C9_5 40.5(2) . . ?
C4_5 Fe1_5 C7_5 144.9(2) . . ?
C5_5 Fe1_5 C7_5 174.4(2) . . ?
C8_5 Fe1_5 C7_5 40.6(2) . . ?
C9_5 Fe1_5 C7_5 68.2(2) . . ?
C4_5 Fe1_5 C3_5 41.33(18) . . ?
C5_5 Fe1_5 C3_5 68.90(18) . . ?
C8_5 Fe1_5 C3_5 107.2(2) . . ?
C9_5 Fe1_5 C3_5 129.0(2) . . ?
C7_5 Fe1_5 C3_5 115.8(2) . . ?
C4_5 Fe1_5 C6_5 68.36(19) . . ?
C5_5 Fe1_5 C6_5 40.65(19) . . ?
C8_5 Fe1_5 C6_5 173.9(2) . . ?
C9_5 Fe1_5 C6_5 145.5(2) . . ?
C7_5 Fe1_5 C6_5 136.9(2) . . ?
C3_5 Fe1_5 C6_5 68.31(19) . . ?
C4_5 Fe1_5 C10_5 129.2(2) . . ?
C5_5 Fe1_5 C10_5 108.3(2) . . ?
C8_5 Fe1_5 C10_5 67.7(2) . . ?
C9_5 Fe1_5 C10_5 40.4(2) . . ?
C7_5 Fe1_5 C10_5 67.8(2) . . ?
C3_5 Fe1_5 C10_5 168.2(2) . . ?
C6_5 Fe1_5 C10_5 117.5(2) . . ?
C4_5 Fe1_5 C11_5 169.4(2) . . ?
C5_5 Fe1_5 C11_5 134.5(2) . . ?
C8_5 Fe1_5 C11_5 67.4(2) . . ?
C9_5 Fe1_5 C11_5 67.7(2) . . ?
C7_5 Fe1_5 C11_5 40.0(2) . . ?
C3_5 Fe1_5 C11_5 149.14(19) . . ?
C6_5 Fe1_5 C11_5 114.1(2) . . ?
C10_5 Fe1_5 C11_5 40.2(2) . . ?
C4_5 Fe1_5 C2_5 69.25(19) . . ?
C5_5 Fe1_5 C2_5 69.02(19) . . ?
C8_5 Fe1_5 C2_5 133.3(2) . . ?
C9_5 Fe1_5 C2_5 169.7(2) . . ?
C7_5 Fe1_5 C2_5 112.25(19) . . ?
C3_5 Fe1_5 C2_5 40.90(19) . . ?
C6_5 Fe1_5 C2_5 40.70(18) . . ?
C10_5 Fe1_5 C2_5 149.9(2) . . ?
C11_5 Fe1_5 C2_5 119.8(2) . . ?
C6_5 C2_5 C3_5 105.3(4) . . ?
C6_5 C2_5 Al2_1 123.9(4) . . ?
C3_5 C2_5 Al2_1 130.7(3) . . ?
C6_5 C2_5 Fe1_5 67.9(3) . . ?
C3_5 C2_5 Fe1_5 67.5(3) . . ?
Al2_1 C2_5 Fe1_5 131.6(2) . . ?
C4_5 C3_5 C2_5 108.7(4) . . ?
C4_5 C3_5 C1_8 119.7(4) . . ?
C2_5 C3_5 C1_8 131.6(4) . . ?
C4_5 C3_5 Fe1_5 68.5(3) . . ?
C2_5 C3_5 Fe1_5 71.6(3) . . ?
C1_8 C3_5 Fe1_5 126.3(3) . . ?
C5_5 C4_5 C3_5 108.2(4) . . ?
C5_5 C4_5 Fe1_5 69.9(3) . . ?
C3_5 C4_5 Fe1_5 70.1(3) . . ?
C5_5 C4_5 H4_5 125.9 . . ?
C3_5 C4_5 H4_5 125.9 . . ?
Fe1_5 C4_5 H4_5 125.6 . . ?
C4_5 C5_5 C6_5 108.2(4) . . ?
C4_5 C5_5 Fe1_5 69.4(3) . . ?
C6_5 C5_5 Fe1_5 70.6(3) . . ?
C4_5 C5_5 H5_5 125.9 . . ?
C6_5 C5_5 H5_5 125.9 . . ?
Fe1_5 C5_5 H5_5 125.7 . . ?
C5_5 C6_5 C2_5 109.6(4) . . ?
C5_5 C6_5 C1_9 120.1(4) . . ?
C2_5 C6_5 C1_9 130.0(4) . . ?
C5_5 C6_5 Fe1_5 68.8(3) . . ?
C2_5 C6_5 Fe1_5 71.4(3) . . ?
C1_9 C6_5 Fe1_5 130.4(3) . . ?
C11_5 C7_5 C8_5 108.0(4) . . ?
C11_5 C7_5 Fe1_5 71.2(3) . . ?
C8_5 C7_5 Fe1_5 69.5(3) . . ?
C11_5 C7_5 H7_5 126.0 . . ?
C8_5 C7_5 H7_5 126.0 . . ?
Fe1_5 C7_5 H7_5 124.9 . . ?
C9_5 C8_5 C7_5 108.4(5) . . ?
C9_5 C8_5 Fe1_5 69.9(3) . . ?
C7_5 C8_5 Fe1_5 69.9(3) . . ?
C9_5 C8_5 H8_5 125.8 . . ?
C7_5 C8_5 H8_5 125.8 . . ?
Fe1_5 C8_5 H8_5 125.9 . . ?
C8_5 C9_5 C10_5 107.6(5) . . ?
C8_5 C9_5 Fe1_5 69.6(3) . . ?
C10_5 C9_5 Fe1_5 70.3(3) . . ?
C8_5 C9_5 H9_5 126.2 . . ?
C10_5 C9_5 H9_5 126.2 . . ?
Fe1_5 C9_5 H9_5 125.4 . . ?
C9_5 C10_5 C11_5 108.2(5) . . ?
C9_5 C10_5 Fe1_5 69.3(3) . . ?
C11_5 C10_5 Fe1_5 70.7(3) . . ?
C9_5 C10_5 H10_5 125.9 . . ?
C11_5 C10_5 H10_5 125.9 . . ?
Fe1_5 C10_5 H10_5 125.7 . . ?
C7_5 C11_5 C10_5 107.8(5) . . ?
C7_5 C11_5 Fe1_5 68.8(3) . . ?
C10_5 C11_5 Fe1_5 69.1(3) . . ?
C7_5 C11_5 H11_5 126.1 . . ?
C10_5 C11_5 H11_5 126.1 . . ?
Fe1_5 C11_5 H11_5 127.5 . . ?
C6_6 C1_6 C2_6 118.7(4) . . ?
C6_6 C1_6 C3_4 118.7(4) . . ?
C2_6 C1_6 C3_4 122.3(4) . . ?
C3_6 C2_6 C1_6 121.3(5) . . ?
C3_6 C2_6 H2_6 119.3 . . ?
C1_6 C2_6 H2_6 119.3 . . ?
C2_6 C3_6 C4_6 118.1(4) . . ?
C2_6 C3_6 C7_6 119.6(4) . . ?
C4_6 C3_6 C7_6 122.1(4) . . ?
C5_6 C4_6 C3_6 122.1(5) . . ?
C5_6 C4_6 H4_6 118.9 . . ?
C3_6 C4_6 H4_6 118.9 . . ?
C4_6 C5_6 C6_6 118.0(5) . . ?
C4_6 C5_6 C8_6 122.4(10) . . ?
C6_6 C5_6 C8_6 119.5(10) . . ?
C4_6 C5_6 C8_16 122.7(5) . . ?
C6_6 C5_6 C8_16 119.3(5) . . ?
C1_6 C6_6 C5_6 121.7(4) . . ?
C1_6 C6_6 H6_6 119.2 . . ?
C5_6 C6_6 H6_6 119.2 . . ?
C10_6 C7_6 C11_6 107.6(5) . . ?
C10_6 C7_6 C9_6 109.9(5) . . ?
C11_6 C7_6 C9_6 108.6(4) . . ?
C10_6 C7_6 C3_6 110.9(4) . . ?
C11_6 C7_6 C3_6 111.7(4) . . ?
C9_6 C7_6 C3_6 108.2(4) . . ?
C7_6 C9_6 H9A_6 109.5 . . ?
C7_6 C9_6 H9B_6 109.5 . . ?
H9A_6 C9_6 H9B_6 109.5 . . ?
C7_6 C9_6 H9C_6 109.5 . . ?
H9A_6 C9_6 H9C_6 109.5 . . ?
H9B_6 C9_6 H9C_6 109.5 . . ?
C7_6 C10_6 H10A_6 109.5 . . ?
C7_6 C10_6 H10B_6 109.5 . . ?
H10A_6 C10_6 H10B_6 109.5 . . ?
C7_6 C10_6 H10C_6 109.5 . . ?
H10A_6 C10_6 H10C_6 109.5 . . ?
H10B_6 C10_6 H10C_6 109.5 . . ?
C7_6 C11_6 H11A_6 109.5 . . ?
C7_6 C11_6 H11B_6 109.5 . . ?
H11A_6 C11_6 H11B_6 109.5 . . ?
C7_6 C11_6 H11C_6 109.5 . . ?
H11A_6 C11_6 H11C_6 109.5 . . ?
H11B_6 C11_6 H11C_6 109.5 . . ?
C14_6 C8_6 C13_6 109(2) . . ?
C14_6 C8_6 C12_6 108(2) . . ?
C13_6 C8_6 C12_6 108(2) . . ?
C14_6 C8_6 C5_6 111(2) . . ?
C13_6 C8_6 C5_6 113(2) . . ?
C12_6 C8_6 C5_6 108.0(19) . . ?
C8_6 C12_6 H12A_6 109.5 . . ?
C8_6 C12_6 H12B_6 109.5 . . ?
H12A_6 C12_6 H12B_6 109.5 . . ?
C8_6 C12_6 H12C_6 109.5 . . ?
H12A_6 C12_6 H12C_6 109.5 . . ?
H12B_6 C12_6 H12C_6 109.5 . . ?
C8_6 C13_6 H13A_6 109.5 . . ?
C8_6 C13_6 H13B_6 109.5 . . ?
H13A_6 C13_6 H13B_6 109.5 . . ?
C8_6 C13_6 H13C_6 109.5 . . ?
H13A_6 C13_6 H13C_6 109.5 . . ?
H13B_6 C13_6 H13C_6 109.5 . . ?
C8_6 C14_6 H14A_6 109.5 . . ?
C8_6 C14_6 H14B_6 109.5 . . ?
H14A_6 C14_6 H14B_6 109.5 . . ?
C8_6 C14_6 H14C_6 109.5 . . ?
H14A_6 C14_6 H14C_6 109.5 . . ?
H14B_6 C14_6 H14C_6 109.5 . . ?
C14_16 C8_16 C13_16 108.3(9) . . ?
C14_16 C8_16 C12_16 108.1(9) . . ?
C13_16 C8_16 C12_16 108.9(8) . . ?
C14_16 C8_16 C5_6 113.4(8) . . ?
C13_16 C8_16 C5_6 110.5(7) . . ?
C12_16 C8_16 C5_6 107.5(8) . . ?
C8_16 C12_16 H12A_16 109.5 . . ?
C8_16 C12_16 H12B_16 109.5 . . ?
H12A_16 C12_16 H12B_16 109.5 . . ?
C8_16 C12_16 H12C_16 109.5 . . ?
H12A_16 C12_16 H12C_16 109.5 . . ?
H12B_16 C12_16 H12C_16 109.5 . . ?
C8_16 C13_16 H13A_16 109.5 . . ?
C8_16 C13_16 H13B_16 109.5 . . ?
H13A_16 C13_16 H13B_16 109.5 . . ?
C8_16 C13_16 H13C_16 109.5 . . ?
H13A_16 C13_16 H13C_16 109.5 . . ?
H13B_16 C13_16 H13C_16 109.5 . . ?
C8_16 C14_16 H14A_16 109.5 . . ?
C8_16 C14_16 H14B_16 109.5 . . ?
H14A_16 C14_16 H14B_16 109.5 . . ?
C8_16 C14_16 H14C_16 109.5 . . ?
H14A_16 C14_16 H14C_16 109.5 . . ?
H14B_16 C14_16 H14C_16 109.5 . . ?
C6_7 C1_7 C2_7 119.0(4) . . ?
C6_7 C1_7 C6_4 121.0(4) . . ?
C2_7 C1_7 C6_4 119.4(4) . . ?
C1_7 C2_7 C3_7 121.1(4) . . ?
C1_7 C2_7 H2_7 119.5 . . ?
C3_7 C2_7 H2_7 119.5 . . ?
C2_7 C3_7 C4_7 118.2(4) . . ?
C2_7 C3_7 C7_7 120.8(4) . . ?
C4_7 C3_7 C7_7 120.9(4) . . ?
C5_7 C4_7 C3_7 122.0(5) . . ?
C5_7 C4_7 H4_7 119.0 . . ?
C3_7 C4_7 H4_7 119.0 . . ?
C4_7 C5_7 C6_7 118.4(5) . . ?
C4_7 C5_7 C8_7 122.4(5) . . ?
C6_7 C5_7 C8_7 119.2(4) . . ?
C1_7 C6_7 C5_7 121.3(5) . . ?
C1_7 C6_7 H6_7 119.3 . . ?
C5_7 C6_7 H6_7 119.3 . . ?
C9_7 C7_7 C11_7 109.5(5) . . ?
C9_7 C7_7 C10_7 107.7(5) . . ?
C11_7 C7_7 C10_7 108.2(5) . . ?
C9_7 C7_7 C3_7 110.9(4) . . ?
C11_7 C7_7 C3_7 108.2(4) . . ?
C10_7 C7_7 C3_7 112.3(4) . . ?
C12_7 C8_7 C13_7 108.0(5) . . ?
C12_7 C8_7 C5_7 109.5(4) . . ?
C13_7 C8_7 C5_7 113.1(4) . . ?
C12_7 C8_7 C14_7 109.1(5) . . ?
C13_7 C8_7 C14_7 107.8(5) . . ?
C5_7 C8_7 C14_7 109.2(4) . . ?
C7_7 C9_7 H9A_7 109.5 . . ?
C7_7 C9_7 H9B_7 109.5 . . ?
H9A_7 C9_7 H9B_7 109.5 . . ?
C7_7 C9_7 H9C_7 109.5 . . ?
H9A_7 C9_7 H9C_7 109.5 . . ?
H9B_7 C9_7 H9C_7 109.5 . . ?
C7_7 C10_7 H10A_7 109.5 . . ?
C7_7 C10_7 H10B_7 109.5 . . ?
H10A_7 C10_7 H10B_7 109.5 . . ?
C7_7 C10_7 H10C_7 109.5 . . ?
H10A_7 C10_7 H10C_7 109.5 . . ?
H10B_7 C10_7 H10C_7 109.5 . . ?
C7_7 C11_7 H11A_7 109.5 . . ?
C7_7 C11_7 H11B_7 109.5 . . ?
H11A_7 C11_7 H11B_7 109.5 . . ?
C7_7 C11_7 H11C_7 109.5 . . ?
H11A_7 C11_7 H11C_7 109.5 . . ?
H11B_7 C11_7 H11C_7 109.5 . . ?
C8_7 C12_7 H12A_7 109.5 . . ?
C8_7 C12_7 H12B_7 109.5 . . ?
H12A_7 C12_7 H12B_7 109.5 . . ?
C8_7 C12_7 H12C_7 109.5 . . ?
H12A_7 C12_7 H12C_7 109.5 . . ?
H12B_7 C12_7 H12C_7 109.5 . . ?
C8_7 C13_7 H13A_7 109.5 . . ?
C8_7 C13_7 H13B_7 109.5 . . ?
H13A_7 C13_7 H13B_7 109.5 . . ?
C8_7 C13_7 H13C_7 109.5 . . ?
H13A_7 C13_7 H13C_7 109.5 . . ?
H13B_7 C13_7 H13C_7 109.5 . . ?
C8_7 C14_7 H14A_7 109.5 . . ?
C8_7 C14_7 H14B_7 109.5 . . ?
H14A_7 C14_7 H14B_7 109.5 . . ?
C8_7 C14_7 H14C_7 109.5 . . ?
H14A_7 C14_7 H14C_7 109.5 . . ?
H14B_7 C14_7 H14C_7 109.5 . . ?
C6_8 C1_8 C2_8 117.7(4) . . ?
C6_8 C1_8 C3_5 118.9(4) . . ?
C2_8 C1_8 C3_5 123.3(4) . . ?
C3_8 C2_8 C1_8 121.1(4) . . ?
C3_8 C2_8 H2_8 119.4 . . ?
C1_8 C2_8 H2_8 119.4 . . ?
C2_8 C3_8 C4_8 118.8(5) . . ?
C2_8 C3_8 C7_8 122.7(5) . . ?
C4_8 C3_8 C7_8 118.3(4) . . ?
C5_8 C4_8 C3_8 121.6(5) . . ?
C5_8 C4_8 H4_8 119.2 . . ?
C3_8 C4_8 H4_8 119.2 . . ?
C6_8 C5_8 C4_8 117.9(5) . . ?
C6_8 C5_8 C8_8 120.2(4) . . ?
C4_8 C5_8 C8_8 121.9(5) . . ?
C5_8 C6_8 C1_8 122.7(5) . . ?
C5_8 C6_8 H6_8 118.7 . . ?
C1_8 C6_8 H6_8 118.7 . . ?
C10_8 C7_8 C3_8 110.6(4) . . ?
C10_8 C7_8 C11_8 109.3(4) . . ?
C3_8 C7_8 C11_8 108.1(4) . . ?
C10_8 C7_8 C9_8 108.4(4) . . ?
C3_8 C7_8 C9_8 112.2(4) . . ?
C11_8 C7_8 C9_8 108.2(4) . . ?
C12_8 C8_8 C14_8 108.4(5) . . ?
C12_8 C8_8 C13_8 108.3(5) . . ?
C14_8 C8_8 C13_8 109.4(4) . . ?
C12_8 C8_8 C5_8 112.8(4) . . ?
C14_8 C8_8 C5_8 108.2(4) . . ?
C13_8 C8_8 C5_8 109.8(4) . . ?
C7_8 C9_8 H9A_8 109.5 . . ?
C7_8 C9_8 H9B_8 109.5 . . ?
H9A_8 C9_8 H9B_8 109.5 . . ?
C7_8 C9_8 H9C_8 109.5 . . ?
H9A_8 C9_8 H9C_8 109.5 . . ?
H9B_8 C9_8 H9C_8 109.5 . . ?
C7_8 C10_8 H10A_8 109.5 . . ?
C7_8 C10_8 H10B_8 109.5 . . ?
H10A_8 C10_8 H10B_8 109.5 . . ?
C7_8 C10_8 H10C_8 109.5 . . ?
H10A_8 C10_8 H10C_8 109.5 . . ?
H10B_8 C10_8 H10C_8 109.5 . . ?
C7_8 C11_8 H11A_8 109.5 . . ?
C7_8 C11_8 H11B_8 109.5 . . ?
H11A_8 C11_8 H11B_8 109.5 . . ?
C7_8 C11_8 H11C_8 109.5 . . ?
H11A_8 C11_8 H11C_8 109.5 . . ?
H11B_8 C11_8 H11C_8 109.5 . . ?
C8_8 C12_8 H12A_8 109.5 . . ?
C8_8 C12_8 H12B_8 109.5 . . ?
H12A_8 C12_8 H12B_8 109.5 . . ?
C8_8 C12_8 H12C_8 109.5 . . ?
H12A_8 C12_8 H12C_8 109.5 . . ?
H12B_8 C12_8 H12C_8 109.5 . . ?
C8_8 C13_8 H13A_8 109.5 . . ?
C8_8 C13_8 H13B_8 109.5 . . ?
H13A_8 C13_8 H13B_8 109.5 . . ?
C8_8 C13_8 H13C_8 109.5 . . ?
H13A_8 C13_8 H13C_8 109.5 . . ?
H13B_8 C13_8 H13C_8 109.5 . . ?
C8_8 C14_8 H14A_8 109.5 . . ?
C8_8 C14_8 H14B_8 109.5 . . ?
H14A_8 C14_8 H14B_8 109.5 . . ?
C8_8 C14_8 H14C_8 109.5 . . ?
H14A_8 C14_8 H14C_8 109.5 . . ?
H14B_8 C14_8 H14C_8 109.5 . . ?
C2_9 C1_9 C6_9 118.8(4) . . ?
C2_9 C1_9 C6_5 122.0(4) . . ?
C6_9 C1_9 C6_5 118.8(4) . . ?
C1_9 C2_9 C3_9 121.5(5) . . ?
C1_9 C2_9 H2_9 119.2 . . ?
C3_9 C2_9 H2_9 119.2 . . ?
C2_9 C3_9 C4_9 118.2(4) . . ?
C2_9 C3_9 C7_9 119.7(4) . . ?
C4_9 C3_9 C7_9 122.1(5) . . ?
C3_9 C4_9 C5_9 121.8(5) . . ?
C3_9 C4_9 H4_9 119.1 . . ?
C5_9 C4_9 H4_9 119.1 . . ?
C6_9 C5_9 C4_9 118.8(5) . . ?
C6_9 C5_9 C8_9 121.9(5) . . ?
C4_9 C5_9 C8_9 119.2(4) . . ?
C5_9 C6_9 C1_9 120.8(5) . . ?
C5_9 C6_9 H6_9 119.6 . . ?
C1_9 C6_9 H6_9 119.6 . . ?
C11_9 C7_9 C10_9 108.9(6) . . ?
C11_9 C7_9 C9_9 108.3(5) . . ?
C10_9 C7_9 C9_9 108.1(5) . . ?
C11_9 C7_9 C3_9 112.9(5) . . ?
C10_9 C7_9 C3_9 109.7(5) . . ?
C9_9 C7_9 C3_9 108.9(4) . . ?
C13_9 C8_9 C12_9 108.5(5) . . ?
C13_9 C8_9 C14_9 108.2(4) . . ?
C12_9 C8_9 C14_9 109.2(4) . . ?
C13_9 C8_9 C5_9 112.8(4) . . ?
C12_9 C8_9 C5_9 109.3(4) . . ?
C14_9 C8_9 C5_9 108.7(4) . . ?
C7_9 C9_9 H9A_9 109.5 . . ?
C7_9 C9_9 H9B_9 109.5 . . ?
H9A_9 C9_9 H9B_9 109.5 . . ?
C7_9 C9_9 H9C_9 109.5 . . ?
H9A_9 C9_9 H9C_9 109.5 . . ?
H9B_9 C9_9 H9C_9 109.5 . . ?
C7_9 C10_9 H10A_9 109.5 . . ?
C7_9 C10_9 H10B_9 109.5 . . ?
H10A_9 C10_9 H10B_9 109.5 . . ?
C7_9 C10_9 H10C_9 109.5 . . ?
H10A_9 C10_9 H10C_9 109.5 . . ?
H10B_9 C10_9 H10C_9 109.5 . . ?
C7_9 C11_9 H11A_9 109.5 . . ?
C7_9 C11_9 H11B_9 109.5 . . ?
H11A_9 C11_9 H11B_9 109.5 . . ?
C7_9 C11_9 H11C_9 109.5 . . ?
H11A_9 C11_9 H11C_9 109.5 . . ?
H11B_9 C11_9 H11C_9 109.5 . . ?
C8_9 C12_9 H12A_9 109.5 . . ?
C8_9 C12_9 H12B_9 109.5 . . ?
H12A_9 C12_9 H12B_9 109.5 . . ?
C8_9 C12_9 H12C_9 109.5 . . ?
H12A_9 C12_9 H12C_9 109.5 . . ?
H12B_9 C12_9 H12C_9 109.5 . . ?
C8_9 C13_9 H13A_9 109.5 . . ?
C8_9 C13_9 H13B_9 109.5 . . ?
H13A_9 C13_9 H13B_9 109.5 . . ?
C8_9 C13_9 H13C_9 109.5 . . ?
H13A_9 C13_9 H13C_9 109.5 . . ?
H13B_9 C13_9 H13C_9 109.5 . . ?
C8_9 C14_9 H14A_9 109.5 . . ?
C8_9 C14_9 H14B_9 109.5 . . ?
H14A_9 C14_9 H14B_9 109.5 . . ?
C8_9 C14_9 H14C_9 109.5 . . ?
H14A_9 C14_9 H14C_9 109.5 . . ?
H14B_9 C14_9 H14C_9 109.5 . . ?
C2_10 C1_10 H1A_10 109.5 . . ?
C2_10 C1_10 H1B_10 109.5 . . ?
H1A_10 C1_10 H1B_10 109.5 . . ?
C2_10 C1_10 H1C_10 109.5 . . ?
H1A_10 C1_10 H1C_10 109.5 . . ?
H1B_10 C1_10 H1C_10 109.5 . . ?
C1_10 C2_10 C3_10 114.6(6) . . ?
C1_10 C2_10 H2A_10 108.6 . . ?
C3_10 C2_10 H2A_10 108.6 . . ?
C1_10 C2_10 H2B_10 108.6 . . ?
C3_10 C2_10 H2B_10 108.6 . . ?
H2A_10 C2_10 H2B_10 107.6 . . ?
C4_10 C3_10 C2_10 115.5(6) . . ?
C4_10 C3_10 H3A_10 108.4 . . ?
C2_10 C3_10 H3A_10 108.4 . . ?
C4_10 C3_10 H3B_10 108.4 . . ?
C2_10 C3_10 H3B_10 108.4 . . ?
H3A_10 C3_10 H3B_10 107.5 . . ?
C3_10 C4_10 C5_10 117.4(7) . . ?
C3_10 C4_10 H4A_10 108.0 . . ?
C5_10 C4_10 H4A_10 108.0 . . ?
C3_10 C4_10 H4B_10 108.0 . . ?
C5_10 C4_10 H4B_10 108.0 . . ?
H4A_10 C4_10 H4B_10 107.2 . . ?
C6_10 C5_10 C4_10 113.2(7) . . ?
C6_10 C5_10 H5A_10 108.9 . . ?
C4_10 C5_10 H5A_10 108.9 . . ?
C6_10 C5_10 H5B_10 108.9 . . ?
C4_10 C5_10 H5B_10 108.9 . . ?
H5A_10 C5_10 H5B_10 107.8 . . ?
C5_10 C6_10 H6A_10 109.5 . . ?
C5_10 C6_10 H6B_10 109.5 . . ?
H6A_10 C6_10 H6B_10 109.5 . . ?
C5_10 C6_10 H6C_10 109.5 . . ?
H6A_10 C6_10 H6C_10 109.5 . . ?
H6B_10 C6_10 H6C_10 109.5 . . ?

_refine_diff_density_max         2.702
_refine_diff_density_min         -1.350
_refine_diff_density_rms         0.133

_audit_creation_date             2020-10-24
_cell_oxdiff_length_a            15.8692(2)
_cell_oxdiff_length_b            16.9522(3)
_cell_oxdiff_length_c            18.67859(19)
_cell_oxdiff_angle_alpha         112.0886(13)
_cell_oxdiff_angle_beta          93.6385(11)
_cell_oxdiff_angle_gamma         100.4721(13)
_cell_oxdiff_volume              4530.36(11)
_cell_oxdiff_measurement_reflns_used 28144
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.0701
-1 0 -2 0.1391
2 0 1 0.1150
2 -1 -1 0.0394
2 -1 -2 0.0344
-1 2 -2 0.1690
2 -2 -1 0.0296
-1 2 1 0.0675
1 -2 -1 0.0291
1 2 -1 0.0674
-1 -2 1 0.0169
-1 2 2 0.0805
1 -2 -2 0.0307
-2 -2 1 0.0344
1 2 0 0.0793
-1 0 2 0.1007
-1 1 1 0.0573
-1 2 0 0.0731
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9977 0.0008 -0.0003 0.0224 0.0888 0.0390
-0.9953 -0.0039 -1.9947 -0.0116 -0.1865 0.1113
1.9942 0.0032 0.9968 0.0394 0.2265 0.0029
1.9993 -1.0006 -0.9968 -0.0395 0.1087 0.1940
2.0005 -1.0021 -1.9944 -0.0340 0.0598 0.2691
-1.0005 1.9973 -1.9975 0.1677 -0.1461 0.0297
2.0019 -2.0012 -0.9955 -0.1291 0.0885 0.2348
-1.0042 2.0020 0.9951 0.1515 0.0003 -0.1958
1.0042 -2.0020 -0.9951 -0.1515 -0.0003 0.1958
0.9937 2.0005 -1.0006 0.2071 0.0803 0.0325
-0.9937 -2.0005 1.0006 -0.2071 -0.0803 -0.0325
-1.0054 2.0036 1.9926 0.1461 0.0491 -0.2709
1.0054 -2.0036 -1.9926 -0.1461 -0.0491 0.2709
-1.9914 -2.0013 1.0010 -0.2295 -0.1691 -0.0716
0.9925 2.0021 -0.0031 0.2017 0.1291 -0.0426
-1.0002 0.0023 1.9954 -0.0332 0.0088 -0.1893
-1.0016 1.0014 0.9965 0.0619 -0.0198 -0.1550
-1.0030 2.0005 -0.0024 0.1569 -0.0485 -0.1206
_oxdiff_exptl_absorpt_empirical_full_min 0.561
_oxdiff_exptl_absorpt_empirical_full_max 1.948
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_environment      N~2~
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_reflns_av_sigmaI/netI    0.0745
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0223769000
_diffrn_orient_matrix_UB_12      0.0896549000
_diffrn_orient_matrix_UB_13      -0.0055331000
_diffrn_orient_matrix_UB_21      0.0890214000
_diffrn_orient_matrix_UB_22      0.0204454000
_diffrn_orient_matrix_UB_23      0.0490182000
_diffrn_orient_matrix_UB_31      0.0391029000
_diffrn_orient_matrix_UB_32      -0.0407797000
_diffrn_orient_matrix_UB_33      -0.0752250000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -117.00 -44.00   0.50    0.88    --  -47.20 -44.00  20.00  146
  2  ω    -46.00  24.00   0.50    0.88    --  -47.20  44.00 171.00  140
  3  ω    -25.00  50.00   0.50    0.88    --   47.20 -44.00  20.00  150
  4  ω     47.00  73.00   0.50    0.88    --   47.20  44.00 171.00   52
  5  ω   -157.00-100.00   0.50    3.51    --  -86.25 -44.00  20.00  114
  6  ω    -47.00 -14.00   0.50    3.51    --  -86.25  44.00 171.00   66
  7  ω     95.00 177.00   0.50    3.51    --  107.11  44.00 171.00  164
  8  ω   -108.00 -82.00   0.50    0.88    --  -47.20-125.00 120.00   52
  9  ω    -84.00 -17.00   0.50    0.88    --  -47.20 125.00-150.00  134
 10  ω   -120.00 -82.00   0.50    0.88    --  -47.20-125.00 -30.00   76
 11  ω    -19.00   7.00   0.50    0.88    --  -47.20  19.00-150.00   52
 12  ω    -21.00  22.00   0.50    0.88    --   47.20 -77.00-180.00   86
 13  ω     37.00  70.00   0.50    0.88    --   47.20 -77.00-180.00   66
 14  ω    -21.00  19.00   0.50    0.88    --   47.20 -19.00-120.00   80
 15  ω   -136.00 -98.00   0.50    3.51    --  -86.25 -94.00 120.00   76
 16  ω    -56.00 -14.00   0.50    3.51    --  -86.25 125.00-120.00   84
 17  ω    -55.00 -28.00   0.50    3.51    --  -86.25 125.00   0.00   54
 18  ω     37.00  74.00   0.50    3.51    --  107.11 -77.00 -60.00   74
 19  ω     53.00 112.00   0.50    3.51    --  107.11-125.00 -30.00  118
 20  ω    102.00 177.00   0.50    3.51    --  107.11  45.00-150.00  150
 21  ω     41.00  67.00   0.50    3.51    --  107.11 -61.00-120.00   52
 22  ω     37.00 112.00   0.50    3.51    --  107.11-125.00  60.00  150
 23  ω     79.00 105.00   0.50    3.51    --  107.11 -94.00 150.00   52
 24  ω     38.00  97.00   0.50    3.51    --  107.11-125.00 120.00  118
 25  ω     39.00  71.00   0.50    3.51    --  107.11 -61.00 150.00   64
 26  ω     77.00 103.00   0.50    3.51    --  107.11-115.00 -82.98   52
 27  ω    126.00 164.00   0.50    3.51    --  107.11 125.00 120.00   76
 28  ω    101.00 137.00   0.50    3.51    --  107.11  15.00 120.00   72
 29  ω    152.00 177.00   0.50    3.51    --  107.11  15.00 120.00   50
 30  ω     41.00  68.00   0.50    3.51    --  107.11-130.00  18.87   54
 31  ω     76.00 115.00   0.50    3.51    --  107.11-130.00  18.87   78
 32  ω     35.00  72.00   0.50    3.51    --  107.11-115.00 -82.98   74
 33  ω     96.00 177.00   0.50    3.51    --  107.11  15.00 -60.00  162
 34  ω     35.00  80.00   0.50    3.51    --  107.11-125.00-150.00   90
 35  ω     87.00 112.00   0.50    3.51    --  107.11-125.00-150.00   50
 36  ω     96.00 172.00   0.50    3.51    --  107.11  77.00 120.00  152
 37  ω     55.00 112.00   0.50    3.51    --  107.11-125.00  90.00  114
 38  ω    106.00 142.00   0.50    3.51    --  107.11  30.00  60.00   72
 39  ω     42.00  67.00   0.50    3.51    --  107.11 -61.00  30.00   50
 40  ω    137.00 163.00   0.50    3.51    --  107.11 125.00 -30.00   52
 41  ω     37.00 107.00   0.50    3.51    --  107.11-110.00 127.39  140
 42  ω     44.00 121.00   0.50    3.51    --  107.11-137.00 -77.37  154
 43  ω     63.00 111.00   0.50    3.51    --  107.11-125.00-180.00   96
 44  ω    102.00 154.00   0.50    3.51    --  107.11 125.00-120.00  104
 45  ω     98.00 124.00   0.50    3.51    --  107.11 125.00 120.00   52
 46  ω     42.00  71.00   0.50    3.51    --  107.11 -61.00 -60.00   58
 47  ω     77.00 102.00   0.50    3.51    --  107.11 -77.00-150.00   50
 48  ω     43.00  68.00   0.50    3.51    --  107.11 -61.00-180.00   50
;
_diffrn_oxdiff_digest_frames     
;
0181fcf989c718a49bf50b79c731ff790a0427208af
;
_diffrn_oxdiff_digest_hkl        
;
0112154cc57ae6e0cef31b3a1b741d7ebb104f
;
_reflns_odcompleteness_completeness 99.67
_reflns_odcompleteness_theta     66.97
_reflns_odcompleteness_iscentric 1
_chemical_oxdiff_formula         'C96 H136 Al2 Fe2 I2 N4'

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_MaHa102_DeDh_a
_database_code_depnum_ccdc_archive 'CCDC 2166951'
loop_
_audit_author_name
_audit_author_address
'Debabrata Dhara'
; Institut fuer Anorganische Chemie    Universitaet Wuerzburg    Am Hubland    
Germany
;
_audit_update_record             
;
2022-04-17 deposited with the CCDC.	2022-08-01 downloaded from the CCDC.
;


_audit_creation_method           'CIF-fill 1.2n (K.Radacki 2005-21)'
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C97 H130 Al2 Fe2 I2 N4'
_chemical_formula_sum            'C97 H130 Al2 Fe2 I2 N4'
_chemical_formula_weight         1771.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   22.1651(2)
_cell_length_b                   19.7884(2)
_cell_length_c                   23.3393(2)
_cell_angle_alpha                90
_cell_angle_beta                 113.1360(10)
_cell_angle_gamma                90
_cell_volume                     9413.59(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    44871
_cell_measurement_theta_min      2.3990
_cell_measurement_theta_max      77.2850


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide loop and transferred to stream of cold nitrogen (Oxford Cryostream 800).
;
_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_F_000             3696
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.141
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.049
_exptl_absorpt_coefficient_mu    8.130
_shelx_estimated_absorpt_T_min   0.396
_shelx_estimated_absorpt_T_max   0.687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.40140
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.41.73a (Rigaku Oxford Diffraction, 2020) Empirical 
absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK 
scaling algorithm.
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.0494
1 0 0 0.0291
1 0 -1 0.0212
-1 0 1 0.0274
-2 1 -2 0.0510
2 -1 2 0.0497
-1 -1 2 0.0590
1 1 -2 0.0420
0 -2 1 0.0835
0 2 -1 0.0454
-1 1 0 0.0513
-1 -1 1 0.0669
1 1 -1 0.0311
1 -1 0 0.0664
-2 -1 1 0.0548
2 1 -1 0.0280
0 -2 -1 0.0841
0 2 1 0.0430
1 -1 -2 0.0481
-1 -1 -1 0.0587
0 0 1 0.0364

_exptl_absorpt_special_details   ?
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(7)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (PhotonJet)'
_diffrn_measurement_device_type  'Rigaku OD XtaLAB Synergy-S'

_diffrn_measurement_details      
;
 List of Runs (angles in degrees, time in seconds):
 
   # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
 --------------------------------------------------------------------------
   1  ω   -118.00 -56.00   0.50    3.00    --  -47.45-147.00  21.00  124
   2  ω    -84.00 -58.00   0.50    3.00    --  -47.45 124.00 -93.00   52
   3  ω   -116.00 -72.00   0.50    3.00    --  -47.45-124.00-173.00   88
   4  ω     54.00  93.00   0.50    3.00    --   47.45-124.00-173.00   78
   5  ω     53.00  86.00   0.50    3.00    --   47.45-147.00  21.00   66
   6  ω   -139.00-114.00   0.50   10.00    --  -86.25-124.00-173.00   50
   7  ω   -106.00 -81.00   0.50   10.00    --  -86.25-147.00  21.00   50
   8  ω     48.00  76.00   0.50   10.00    --  107.75-124.00-173.00   56
   9  ω    101.00 126.00   0.50   10.00    --  107.75 147.00  71.00   50
  10  ω    111.00 136.00   0.50   10.00    --  107.75 124.00 -93.00   50
  11  ω     87.00 112.00   0.50   10.00    --  107.75-147.00  21.00   50
  12  ω    -26.00  28.00   0.50    3.00    --  -47.45  19.00 -60.00  108
  13  ω   -119.00 -71.00   0.50    3.00    --  -47.45-125.00 120.00   96
  14  ω    -26.00  28.00   0.50    3.00    --  -47.45  19.00-180.00  108
  15  ω     -4.00  27.00   0.50    3.00    --  -47.45  19.00-150.00   62
  16  ω    101.00 127.00   0.50   10.00    --  107.75  77.00 -30.00   52
  17  ω    141.00 167.00   0.50   10.00    --  107.75  77.00 -30.00   52
  18  ω     42.00  67.00   0.50   10.00    --  107.75 -77.00-180.00   50
  19  ω     81.00 106.00   0.50   10.00    --  107.75 -94.00-180.00   50
  20  ω     43.00  71.00   0.50   10.00    --  107.75 -61.00-120.00   56
  21  ω     37.00 114.00   0.50   10.00    --  107.75-125.00-180.00  154
  22  ω     51.00  93.00   0.50   10.00    --  107.75 -77.00-120.00   84
  23  ω    142.00 176.00   0.50   10.00    --  107.75  15.00 -90.00   68
  24  ω     99.00 169.00   0.50   10.00    --  107.75  45.00 -60.00  140
  25  ω     91.00 117.00   0.50   10.00    --  107.75-125.00 -90.00   52
  26  ω     91.00 153.00   0.50   10.00    --  107.75  61.00-150.00  124
  27  ω     39.00  65.00   0.50   10.00    --  107.75 -94.00-180.00   52
  28  ω    100.00 159.00   0.50   10.00    --  107.75 125.00-120.00  118
  29  ω     38.00  68.00   0.50   10.00    --  107.75 -77.00-150.00   60
  30  ω     38.00 117.00   0.50   10.00    --  107.75-125.00 150.00  158
  31  ω     45.00  99.00   0.50   10.00    --  107.75 -77.00 -30.00  108
  32  ω     77.00 117.00   0.50   10.00    --  107.75-125.00 -30.00   80
  33  ω     49.00  75.00   0.50   10.00    --  107.75-125.00 -60.00   52
  34  ω     82.00 116.00   0.50   10.00    --  107.75-125.00 -60.00   68
  35  ω     40.00  66.00   0.50   10.00    --  107.75 -61.00  60.00   52
  36  ω     41.00  66.00   0.50   10.00    --  107.75-125.00   0.00   50
  37  ω     87.00 117.00   0.50   10.00    --  107.75-125.00-120.00   60
  38  ω     83.00 108.00   0.50   10.00    --  107.75 -94.00 150.00   50
  39  ω     38.00  63.00   0.50   10.00    --  107.75 -61.00-150.00   50
  40  ω     96.00 128.00   0.50   10.00    --  107.75  15.00-120.00   64
  41  ω    132.00 177.00   0.50   10.00    --  107.75  15.00-120.00   90
  42  ω     42.00  67.00   0.50   10.00    --  107.75 -61.00 -30.00   50
  43  ω    111.00 170.00   0.50   10.00    --  107.75  15.00-150.00  118
  44  ω     72.00 106.00   0.50   10.00    --  107.75 -77.00-180.00   68
  45  ω     38.00  67.00   0.50   10.00    --  107.75 -77.00 -90.00   58
  46  ω     41.00  66.00   0.50   10.00    --  107.75 -77.00  30.00   50
  47  ω     77.00 102.00   0.50   10.00    --  107.75 -77.00  30.00   50
  48  ω     41.00  67.00   0.50   10.00    --  107.75 -61.00 -60.00   52
  49  ω    102.00 127.00   0.50   10.00    --  107.75  15.00 -30.00   50
  50  ω    153.00 178.00   0.50   10.00    --  107.75  15.00 -30.00   50
  51  ω    106.00 132.00   0.50   10.00    --  107.75 -80.00  27.29   52
  52  ω     59.00  85.00   0.50   10.00    --  107.75 -77.00 120.00   52
  53  ω     40.00  81.00   0.50   10.00    --  107.75 -94.00 -30.00   82
  54  ω    138.00 173.00   0.50   10.00    --  107.75  45.00-120.00   70
  55  ω     94.00 120.00   0.50   10.00    --  107.75  15.00 -60.00   52
  56  ω    104.00 129.00   0.50   10.00    --  107.75  45.00-120.00   50

;

_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'HPAD area detector (HyPix 6000)'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            121360
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.330
_diffrn_reflns_theta_max         77.762
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             19848
_reflns_number_gt                16709
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.41.73a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.73a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.73a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          
;
 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.

The displacement parameters of atoms C1 of residues 5 and 105 (FC)were c
onstrained to the same value with EADP keyword. Same goes for the atoms C1 of 
the residues 18 and 118 (TBU).

The coordinates of atoms C1 to C7 of residues 2 and 102 (TOL) were constrained 
to the same value.The atomic displacement parameters of atoms XXX were restraint 
with RIGU keyword in ShelXL input ('enhanced rigid bond' restraint for all bonds 
in the connectivity list. Standard values of 0.004 for both parameters s1 and s2 
were used). Same goes for the atoms C1 to C11 of residues 5 and 105 (FC) and for
the atoms C1 to C4 of the residues 18 and 118 (TBU).

The displacement parameters of atoms C1 to C7 of residues 2 and 102 (TOL) were 
restrained to the same value with similarity restraint SIMU.Same goes for the 
atoms C1 to C11 of residues 5 and 105 (FC) and for the atoms C1 to C4 of the 
residues 18 and 118 (TBU).

The distances between atoms C2 of residues 5 and 105 (FC) and C1 of residue 6 
(AR) were restrained during refinement to the same value. Same goes for the 
atoms C5 of the residues 5 and 105 (FC) and C1 of residue 9.

The 1-2 and 1-3 distances in residues 5 and 105 (FC) were restrained to the same 
values with SAME.

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0486P)²+12.2770P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19848
_refine_ls_number_parameters     1182
_refine_ls_number_restraints     1191
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0438
_refine_ls_wR_factor_ref         0.1148
_refine_ls_wR_factor_gt          0.1097
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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_1 Al 0.24660(4) 0.61935(5) 0.58532(4) 0.03055(18) Uani 1 1 d . . . . .
I2_1 I 0.22783(2) 0.63415(2) 0.68853(2) 0.05109(7) Uani 1 1 d . . . . .
Al3_1 Al 0.18908(4) 0.34240(5) 0.45879(4) 0.02885(17) Uani 1 1 d . . . . .
I4_1 I 0.08199(2) 0.27633(2) 0.44341(2) 0.03914(6) Uani 1 1 d . . . . .
C1_2 C 0.2666(6) 0.5190(8) 0.5741(7) 0.0295(17) Uani 0.5 1 d . U P A 1
H1_2 H 0.3079 0.5045 0.6091 0.035 Uiso 0.5 1 calc R U P A 1
C2_2 C 0.2725(7) 0.5081(7) 0.5128(4) 0.0293(15) Uani 0.5 1 d . U P A 1
H2_2 H 0.3101 0.5261 0.5082 0.035 Uiso 0.5 1 calc R U P A 1
C3_2 C 0.2288(6) 0.4750(7) 0.4641(6) 0.0323(16) Uani 0.5 1 d . U P A 1
C4_2 C 0.1701(9) 0.4403(10) 0.4671(9) 0.0317(18) Uani 0.5 1 d . U P A 1
H4_2 H 0.1292 0.4548 0.4317 0.038 Uiso 0.5 1 calc R U P A 1
C5_2 C 0.1637(6) 0.4502(7) 0.5279(4) 0.0320(16) Uani 0.5 1 d . U P A 1
H5_2 H 0.1254 0.4334 0.5318 0.038 Uiso 0.5 1 calc R U P A 1
C6_2 C 0.2086(5) 0.4814(7) 0.5773(5) 0.0337(16) Uani 0.5 1 d . U P A 1
H6_2 H 0.2037 0.4798 0.6159 0.040 Uiso 0.5 1 calc R U P A 1
C7_2 C 0.2623(4) 0.4862(5) 0.4183(4) 0.0573(19) Uani 0.5 1 d . U P A 1
H7A_2 H 0.2307 0.5054 0.3794 0.086 Uiso 0.5 1 calc R U P A 1
H7B_2 H 0.2784 0.4428 0.4095 0.086 Uiso 0.5 1 calc R U P A 1
H7C_2 H 0.2993 0.5173 0.4367 0.086 Uiso 0.5 1 calc R U P A 1
C1_102 C 0.1772(8) 0.4438(10) 0.4606(8) 0.0284(17) Uani 0.5 1 d . U P A 2
H1_102 H 0.1426 0.4592 0.4203 0.034 Uiso 0.5 1 calc R U P A 2
C2_102 C 0.2406(6) 0.4819(7) 0.4731(6) 0.0297(16) Uani 0.5 1 d . U P A 2
H2_102 H 0.2553 0.4852 0.4401 0.036 Uiso 0.5 1 calc R U P A 2
C3_102 C 0.2776(7) 0.5114(7) 0.5280(5) 0.0325(16) Uani 0.5 1 d . U P A 2
C4_102 C 0.2558(6) 0.5204(9) 0.5801(7) 0.0314(17) Uani 0.5 1 d . U P A 2
H4_102 H 0.2898 0.5027 0.6198 0.038 Uiso 0.5 1 calc R U P A 2
C5_102 C 0.1916(4) 0.4860(7) 0.5663(5) 0.0311(15) Uani 0.5 1 d . U P A 2
H5_102 H 0.1754 0.4853 0.5985 0.037 Uiso 0.5 1 calc R U P A 2
C6_102 C 0.1551(6) 0.4561(7) 0.5125(4) 0.0311(16) Uani 0.5 1 d . U P A 2
H6_102 H 0.1122 0.4418 0.5068 0.037 Uiso 0.5 1 calc R U P A 2
C7_102 C 0.3339(3) 0.5381(4) 0.5074(4) 0.0501(17) Uani 0.5 1 d . U P A 2
H7A_102 H 0.3405 0.5866 0.5160 0.075 Uiso 0.5 1 calc R U P A 2
H7B_102 H 0.3210 0.5301 0.4627 0.075 Uiso 0.5 1 calc R U P A 2
H7C_102 H 0.3748 0.5139 0.5308 0.075 Uiso 0.5 1 calc R U P A 2
N1_3 N 0.09676(13) 0.62844(15) 0.50099(13) 0.0394(6) Uani 1 1 d . . . . .
C2_3 C 0.16058(14) 0.63350(16) 0.50850(14) 0.0330(6) Uani 1 1 d . . . . .
N3_3 N 0.15741(13) 0.64204(15) 0.44988(12) 0.0360(6) Uani 1 1 d . . . . .
C4_3 C 0.09274(17) 0.64196(18) 0.40640(16) 0.0422(8) Uani 1 1 d . . . . .
C5_3 C 0.05483(16) 0.63399(19) 0.43874(17) 0.0456(8) Uani 1 1 d . . . . .
C6_3 C 0.07300(18) 0.6116(2) 0.54928(19) 0.0529(10) Uani 1 1 d . . . . .
H6A_3 H 0.0388 0.6437 0.5478 0.079 Uiso 1 1 calc R U . . .
H6B_3 H 0.1094 0.6138 0.5902 0.079 Uiso 1 1 calc R U . . .
H6C_3 H 0.0548 0.5657 0.5423 0.079 Uiso 1 1 calc R U . . .
C7_3 C 0.21266(17) 0.6485(2) 0.43133(16) 0.0446(8) Uani 1 1 d . . . . .
H7A_3 H 0.2085 0.6905 0.4079 0.067 Uiso 1 1 calc R U . . .
H7B_3 H 0.2130 0.6100 0.4050 0.067 Uiso 1 1 calc R U . . .
H7C_3 H 0.2537 0.6492 0.4685 0.067 Uiso 1 1 calc R U . . .
C8_3 C 0.0758(2) 0.6471(2) 0.33857(17) 0.0621(11) Uani 1 1 d . . . . .
H8A_3 H 0.0280 0.6498 0.3165 0.093 Uiso 1 1 calc R U . . .
H8B_3 H 0.0922 0.6072 0.3244 0.093 Uiso 1 1 calc R U . . .
H8C_3 H 0.0959 0.6879 0.3299 0.093 Uiso 1 1 calc R U . . .
C9_3 C -0.01841(18) 0.6297(3) 0.4174(2) 0.0645(12) Uani 1 1 d . . . . .
H9A_3 H -0.0390 0.6376 0.3724 0.097 Uiso 1 1 calc R U . . .
H9B_3 H -0.0335 0.6640 0.4390 0.097 Uiso 1 1 calc R U . . .
H9C_3 H -0.0305 0.5847 0.4269 0.097 Uiso 1 1 calc R U . . .
N1_4 N 0.32409(12) 0.33050(13) 0.56426(11) 0.0314(5) Uani 1 1 d . . . . .
C2_4 C 0.25865(14) 0.32329(16) 0.54696(13) 0.0306(6) Uani 1 1 d . . . . .
N3_4 N 0.25188(13) 0.30451(15) 0.60024(12) 0.0381(6) Uani 1 1 d . . . . .
C4_4 C 0.31286(17) 0.29935(18) 0.64959(15) 0.0397(7) Uani 1 1 d . . . . .
C5_4 C 0.35787(16) 0.31542(17) 0.62709(15) 0.0382(7) Uani 1 1 d . . . . .
C6_4 C 0.35684(15) 0.35720(17) 0.52561(16) 0.0371(7) Uani 1 1 d . . . . .
H6A_4 H 0.3914 0.3258 0.5264 0.056 Uiso 1 1 calc R U . . .
H6B_4 H 0.3763 0.4012 0.5418 0.056 Uiso 1 1 calc R U . . .
H6C_4 H 0.3248 0.3624 0.4827 0.056 Uiso 1 1 calc R U . . .
C7_4 C 0.19011(19) 0.2959(3) 0.60789(18) 0.0561(10) Uani 1 1 d . . . . .
H7A_4 H 0.1911 0.3226 0.6436 0.084 Uiso 1 1 calc R U . . .
H7B_4 H 0.1839 0.2481 0.6150 0.084 Uiso 1 1 calc R U . . .
H7C_4 H 0.1538 0.3114 0.5701 0.084 Uiso 1 1 calc R U . . .
C8_4 C 0.3200(2) 0.2801(2) 0.71391(17) 0.0558(10) Uani 1 1 d . . . . .
H8A_4 H 0.3667 0.2777 0.7412 0.084 Uiso 1 1 calc R U . . .
H8B_4 H 0.2995 0.2360 0.7127 0.084 Uiso 1 1 calc R U . . .
H8C_4 H 0.2985 0.3142 0.7300 0.084 Uiso 1 1 calc R U . . .
C9_4 C 0.43085(17) 0.3193(2) 0.65789(18) 0.0525(10) Uani 1 1 d . . . . .
H9A_4 H 0.4454 0.3020 0.7006 0.079 Uiso 1 1 calc R U . . .
H9B_4 H 0.4448 0.3664 0.6589 0.079 Uiso 1 1 calc R U . . .
H9C_4 H 0.4503 0.2920 0.6344 0.079 Uiso 1 1 calc R U . . .
C1_5 C 0.31428(15) 0.68520(17) 0.58485(15) 0.0365(6) Uani 0.295(5) 1 d D U P A
1
C2_5 C 0.3034(5) 0.7430(6) 0.5435(5) 0.041(2) Uani 0.295(5) 1 d D U P A 1
C3_5 C 0.3637(5) 0.7616(7) 0.5381(5) 0.0432(18) Uani 0.295(5) 1 d D U P A 1
H3_5 H 0.3702 0.7999 0.5166 0.052 Uiso 0.295(5) 1 calc R U P A 1
C4_5 C 0.4113(5) 0.7130(6) 0.5701(6) 0.0440(18) Uani 0.295(5) 1 d D U P A 1
H4_5 H 0.4556 0.7130 0.5740 0.053 Uiso 0.295(5) 1 calc R U P A 1
C5_5 C 0.3820(6) 0.6638(5) 0.5959(6) 0.0397(19) Uani 0.295(5) 1 d D U P A 1
Fe6_5 Fe 0.37770(19) 0.75704(18) 0.62906(19) 0.0469(8) Uani 0.295(5) 1 d D U P
A 1
C7_5 C 0.4102(7) 0.7555(7) 0.7265(5) 0.0583(18) Uani 0.295(5) 1 d D U P A 1
H7_5 H 0.4193 0.7173 0.7532 0.070 Uiso 0.295(5) 1 calc R U P A 1
C8_5 C 0.3510(7) 0.7895(7) 0.7007(5) 0.0562(16) Uani 0.295(5) 1 d D U P A 1
H8_5 H 0.3116 0.7769 0.7049 0.067 Uiso 0.295(5) 1 calc R U P A 1
C9_5 C 0.3588(7) 0.8455(6) 0.6672(7) 0.0564(19) Uani 0.295(5) 1 d D U P A 1
H9_5 H 0.3261 0.8784 0.6469 0.068 Uiso 0.295(5) 1 calc R U P A 1
C10_5 C 0.4225(6) 0.8452(6) 0.6683(7) 0.059(2) Uani 0.295(5) 1 d D U P A 1
H10_5 H 0.4401 0.8766 0.6482 0.070 Uiso 0.295(5) 1 calc R U P A 1
C11_5 C 0.4559(6) 0.7893(6) 0.7053(6) 0.061(2) Uani 0.295(5) 1 d D U P A 1
H11_5 H 0.5000 0.7764 0.7145 0.073 Uiso 0.295(5) 1 calc R U P A 1
C1_105 C 0.31428(15) 0.68520(17) 0.58485(15) 0.0365(6) Uani 0.705(5) 1 d D U P
A 2
C2_105 C 0.3064(2) 0.7528(3) 0.5574(2) 0.0378(11) Uani 0.705(5) 1 d D U P A 2
C3_105 C 0.3686(3) 0.7790(3) 0.5636(3) 0.0449(11) Uani 0.705(5) 1 d D U P A 2
H3_105 H 0.3763 0.8211 0.5481 0.054 Uiso 0.705(5) 1 calc R U P A 2
C4_105 C 0.4163(2) 0.7315(3) 0.5966(3) 0.0457(11) Uani 0.705(5) 1 d D U P A 2
H4_105 H 0.4621 0.7361 0.6075 0.055 Uiso 0.705(5) 1 calc R U P A 2
C5_105 C 0.3850(3) 0.6749(3) 0.6114(3) 0.0388(11) Uani 0.705(5) 1 d D U P A 2
Fe6_105 Fe 0.36676(6) 0.76182(6) 0.64939(8) 0.0388(3) Uani 0.705(5) 1 d D U P A
2
C7_105 C 0.3706(3) 0.7495(3) 0.7384(3) 0.0548(13) Uani 0.705(5) 1 d D U P A 2
H7_105 H 0.3635 0.7088 0.7563 0.066 Uiso 0.705(5) 1 calc R U P A 2
C8_105 C 0.3220(3) 0.7972(3) 0.7060(3) 0.0514(12) Uani 0.705(5) 1 d D U P A 2
H8_105 H 0.2767 0.7938 0.6979 0.062 Uiso 0.705(5) 1 calc R U P A 2
C9_105 C 0.3519(3) 0.8501(3) 0.6877(3) 0.0539(13) Uani 0.705(5) 1 d D U P A 2
H9_105 H 0.3305 0.8893 0.6654 0.065 Uiso 0.705(5) 1 calc R U P A 2
C10_105 C 0.4203(3) 0.8355(3) 0.7083(3) 0.0589(13) Uani 0.705(5) 1 d D U P A 2
H10_105 H 0.4523 0.8630 0.7019 0.071 Uiso 0.705(5) 1 calc R U P A 2
C11_105 C 0.4320(3) 0.7722(3) 0.7399(3) 0.0608(14) Uani 0.705(5) 1 d D U P A 2
H11_105 H 0.4730 0.7496 0.7584 0.073 Uiso 0.705(5) 1 calc R U P A 2
C1_6 C 0.24425(16) 0.78861(17) 0.51972(16) 0.0408(7) Uani 1 1 d D . . . .
C2_6 C 0.19525(16) 0.79721(17) 0.54220(15) 0.0373(7) Uani 1 1 d . . . . .
H2_6 H 0.1999 0.7771 0.5807 0.045 Uiso 1 1 calc R U . . .
C3_6 C 0.13944(16) 0.83502(17) 0.50882(15) 0.0383(7) Uani 1 1 d . . . . .
C4_6 C 0.13324(17) 0.86180(18) 0.45173(16) 0.0412(7) Uani 1 1 d . . . . .
H4_6 H 0.0948 0.8868 0.4284 0.049 Uiso 1 1 calc R U . . .
C5_6 C 0.18059(18) 0.85361(19) 0.42728(16) 0.0430(8) Uani 1 1 d . . . . .
C6_6 C 0.23643(18) 0.81714(19) 0.46275(17) 0.0456(8) Uani 1 1 d . . . . .
H6_6 H 0.2702 0.8115 0.4477 0.055 Uiso 1 1 calc R U . . .
C1_7 C 0.08383(19) 0.84815(19) 0.53110(18) 0.0463(8) Uani 1 1 d . . . . .
C2_7 C 0.0955(2) 0.8123(2) 0.59285(19) 0.0544(10) Uani 1 1 d . . . . .
H2A_7 H 0.0576 0.8194 0.6038 0.082 Uiso 1 1 calc R U . . .
H2B_7 H 0.1349 0.8308 0.6258 0.082 Uiso 1 1 calc R U . . .
H2C_7 H 0.1015 0.7638 0.5884 0.082 Uiso 1 1 calc R U . . .
C3_7 C 0.0186(2) 0.8225(2) 0.4822(2) 0.0610(11) Uani 1 1 d . . . . .
H3A_7 H -0.0167 0.8311 0.4965 0.091 Uiso 1 1 calc R U . . .
H3B_7 H 0.0217 0.7738 0.4760 0.091 Uiso 1 1 calc R U . . .
H3C_7 H 0.0091 0.8461 0.4427 0.091 Uiso 1 1 calc R U . . .
C4_7 C 0.0787(3) 0.9244(2) 0.5403(2) 0.0668(12) Uani 1 1 d . . . . .
H4A_7 H 0.0424 0.9333 0.5532 0.100 Uiso 1 1 calc R U . . .
H4B_7 H 0.0708 0.9480 0.5011 0.100 Uiso 1 1 calc R U . . .
H4C_7 H 0.1198 0.9407 0.5726 0.100 Uiso 1 1 calc R U . . .
C1_8 C 0.1703(2) 0.8843(2) 0.36376(17) 0.0518(9) Uani 1 1 d . . . . .
C2_8 C 0.1076(3) 0.8549(2) 0.31378(19) 0.0664(12) Uani 1 1 d . . . . .
H2A_8 H 0.0991 0.8769 0.2737 0.100 Uiso 1 1 calc R U . . .
H2B_8 H 0.0705 0.8629 0.3258 0.100 Uiso 1 1 calc R U . . .
H2C_8 H 0.1131 0.8062 0.3099 0.100 Uiso 1 1 calc R U . . .
C3_8 C 0.1640(2) 0.9611(2) 0.36682(19) 0.0582(11) Uani 1 1 d . . . . .
H3A_8 H 0.1534 0.9805 0.3253 0.087 Uiso 1 1 calc R U . . .
H3B_8 H 0.2056 0.9800 0.3960 0.087 Uiso 1 1 calc R U . . .
H3C_8 H 0.1290 0.9720 0.3810 0.087 Uiso 1 1 calc R U . . .
C4_8 C 0.2280(3) 0.8696(3) 0.3452(2) 0.0716(14) Uani 1 1 d . . . . .
H4A_8 H 0.2197 0.8904 0.3047 0.107 Uiso 1 1 calc R U . . .
H4B_8 H 0.2329 0.8207 0.3425 0.107 Uiso 1 1 calc R U . . .
H4C_8 H 0.2683 0.8885 0.3767 0.107 Uiso 1 1 calc R U . . .
C1_9 C 0.42225(16) 0.6123(2) 0.64126(18) 0.0462(8) Uani 1 1 d D . . . .
C2_9 C 0.47140(17) 0.5881(2) 0.62349(17) 0.0501(9) Uani 1 1 d . . . . .
H2_9 H 0.4780 0.6096 0.5900 0.060 Uiso 1 1 calc R U . . .
C3_9 C 0.51095(16) 0.5338(2) 0.65296(15) 0.0410(8) Uani 1 1 d . . . . .
C4_9 C 0.50013(15) 0.50332(17) 0.70241(14) 0.0361(7) Uani 1 1 d . . . . .
H4_9 H 0.5270 0.4664 0.7237 0.043 Uiso 1 1 calc R U . . .
C5_9 C 0.45129(15) 0.52568(17) 0.72116(14) 0.0346(6) Uani 1 1 d . . . . .
C6_9 C 0.41215(15) 0.58050(17) 0.68932(15) 0.0380(7) Uani 1 1 d . . . . .
H6_9 H 0.3781 0.5959 0.7011 0.046 Uiso 1 1 calc R U . . .
C1_10 C 0.56421(17) 0.5074(2) 0.63213(15) 0.0452(8) Uani 1 1 d . . . . .
C2_10 C 0.5680(3) 0.5496(3) 0.5780(2) 0.0737(14) Uani 1 1 d . . . . .
H2A_10 H 0.6004 0.5295 0.5642 0.111 Uiso 1 1 calc R U . . .
H2B_10 H 0.5812 0.5959 0.5923 0.111 Uiso 1 1 calc R U . . .
H2C_10 H 0.5250 0.5501 0.5433 0.111 Uiso 1 1 calc R U . . .
C3_10 C 0.63148(18) 0.5099(2) 0.68588(17) 0.0527(10) Uani 1 1 d . . . . .
H3A_10 H 0.6647 0.4920 0.6719 0.079 Uiso 1 1 calc R U . . .
H3B_10 H 0.6308 0.4825 0.7206 0.079 Uiso 1 1 calc R U . . .
H3C_10 H 0.6422 0.5567 0.6996 0.079 Uiso 1 1 calc R U . . .
C4_10 C 0.5496(2) 0.4337(3) 0.6109(2) 0.0624(11) Uani 1 1 d . . . . .
H4A_10 H 0.5837 0.4169 0.5977 0.094 Uiso 1 1 calc R U . . .
H4B_10 H 0.5068 0.4310 0.5759 0.094 Uiso 1 1 calc R U . . .
H4C_10 H 0.5488 0.4061 0.6454 0.094 Uiso 1 1 calc R U . . .
C1_11 C 0.43889(16) 0.49391(18) 0.77576(15) 0.0378(7) Uani 1 1 d . . . . .
C2_11 C 0.48844(18) 0.4380(2) 0.80828(16) 0.0463(8) Uani 1 1 d . . . . .
H2A_11 H 0.4785 0.4190 0.8423 0.069 Uiso 1 1 calc R U . . .
H2B_11 H 0.5328 0.4570 0.8251 0.069 Uiso 1 1 calc R U . . .
H2C_11 H 0.4857 0.4024 0.7782 0.069 Uiso 1 1 calc R U . . .
C3_11 C 0.36963(17) 0.4637(2) 0.75112(17) 0.0456(8) Uani 1 1 d . . . . .
H3A_11 H 0.3622 0.4415 0.7853 0.068 Uiso 1 1 calc R U . . .
H3B_11 H 0.3652 0.4304 0.7186 0.068 Uiso 1 1 calc R U . . .
H3C_11 H 0.3372 0.4997 0.7337 0.068 Uiso 1 1 calc R U . . .
C4_11 C 0.4435(2) 0.5483(2) 0.82411(17) 0.0524(9) Uani 1 1 d . . . . .
H4A_11 H 0.4364 0.5276 0.8591 0.079 Uiso 1 1 calc R U . . .
H4B_11 H 0.4100 0.5829 0.8048 0.079 Uiso 1 1 calc R U . . .
H4C_11 H 0.4871 0.5692 0.8393 0.079 Uiso 1 1 calc R U . . .
C1_12 C 0.21911(13) 0.31043(15) 0.39323(13) 0.0286(6) Uani 1 1 d . . . . .
C2_12 C 0.26951(14) 0.26071(16) 0.39903(14) 0.0320(6) Uani 1 1 d . . . . .
C3_12 C 0.28673(15) 0.26634(18) 0.34630(15) 0.0377(7) Uani 1 1 d . . . . .
H3_12 H 0.3191 0.2403 0.3392 0.045 Uiso 1 1 calc R U . . .
C4_12 C 0.24740(15) 0.31732(18) 0.30651(15) 0.0385(7) Uani 1 1 d . . . . .
H4_12 H 0.2486 0.3312 0.2680 0.046 Uiso 1 1 calc R U . . .
C5_12 C 0.20551(13) 0.34418(16) 0.33444(14) 0.0304(6) Uani 1 1 d . . . . .
Fe6_12 Fe 0.18913(2) 0.24300(3) 0.31834(2) 0.03274(11) Uani 1 1 d . . . . .
C7_12 C 0.13084(18) 0.1655(2) 0.32575(17) 0.0489(9) Uani 1 1 d . . . . .
H7_12 H 0.1294 0.1488 0.3634 0.059 Uiso 1 1 calc R U . . .
C8_12 C 0.17242(17) 0.14225(18) 0.29740(17) 0.0459(8) Uani 1 1 d . . . . .
H8_12 H 0.2039 0.1071 0.3126 0.055 Uiso 1 1 calc R U . . .
C9_12 C 0.1597(2) 0.1796(2) 0.24304(17) 0.0528(10) Uani 1 1 d . . . . .
H9_12 H 0.1811 0.1747 0.2151 0.063 Uiso 1 1 calc R U . . .
C10_12 C 0.10883(19) 0.2263(2) 0.23722(19) 0.0584(11) Uani 1 1 d . . . . .
H10_12 H 0.0897 0.2578 0.2043 0.070 Uiso 1 1 calc R U . . .
C11_12 C 0.09177(17) 0.2176(2) 0.2888(2) 0.0564(11) Uani 1 1 d . . . . .
H11_12 H 0.0595 0.2426 0.2972 0.068 Uiso 1 1 calc R U . . .
C1_13 C 0.15505(14) 0.39702(16) 0.30388(14) 0.0322(6) Uani 1 1 d . . . . .
C2_13 C 0.16780(15) 0.44858(18) 0.26945(15) 0.0373(7) Uani 1 1 d . . . . .
H2_13 H 0.2096 0.4506 0.2670 0.045 Uiso 1 1 calc R U . . .
C3_13 C 0.12060(15) 0.49747(17) 0.23833(14) 0.0359(7) Uani 1 1 d . . . . .
C4_13 C 0.05966(14) 0.49267(16) 0.24231(13) 0.0318(6) Uani 1 1 d . . . . .
H4_13 H 0.0269 0.5251 0.2210 0.038 Uiso 1 1 calc R U . . .
C5_13 C 0.04496(14) 0.44227(16) 0.27637(13) 0.0298(6) Uani 1 1 d . . . . .
C6_13 C 0.09370(13) 0.39517(15) 0.30729(13) 0.0290(6) Uani 1 1 d . . . . .
H6_13 H 0.0848 0.3608 0.3314 0.035 Uiso 1 1 calc R U . . .
C1_14 C 0.13747(17) 0.5544(2) 0.20229(17) 0.0447(8) Uani 1 1 d . . . . .
C2_14 C 0.1603(2) 0.5250(2) 0.1539(2) 0.0623(11) Uani 1 1 d . . . . .
H2A_14 H 0.1687 0.5617 0.1299 0.094 Uiso 1 1 calc R U . . .
H2B_14 H 0.1262 0.4952 0.1258 0.094 Uiso 1 1 calc R U . . .
H2C_14 H 0.2007 0.4991 0.1750 0.094 Uiso 1 1 calc R U . . .
C3_14 C 0.07927(19) 0.6010(2) 0.1692(2) 0.0553(10) Uani 1 1 d . . . . .
H3A_14 H 0.0914 0.6346 0.1448 0.083 Uiso 1 1 calc R U . . .
H3B_14 H 0.0670 0.6241 0.2002 0.083 Uiso 1 1 calc R U . . .
H3C_14 H 0.0420 0.5743 0.1415 0.083 Uiso 1 1 calc R U . . .
C4_14 C 0.19247(18) 0.5981(2) 0.24889(19) 0.0536(10) Uani 1 1 d . . . . .
H4A_14 H 0.2021 0.6359 0.2268 0.080 Uiso 1 1 calc R U . . .
H4B_14 H 0.2320 0.5705 0.2686 0.080 Uiso 1 1 calc R U . . .
H4C_14 H 0.1783 0.6155 0.2809 0.080 Uiso 1 1 calc R U . . .
C1_15 C -0.02160(14) 0.43827(17) 0.28194(14) 0.0332(6) Uani 1 1 d . . . . .
C2_15 C -0.04920(15) 0.36650(19) 0.26804(18) 0.0423(8) Uani 1 1 d . . . . .
H2A_15 H -0.0922 0.3649 0.2708 0.063 Uiso 1 1 calc R U . . .
H2B_15 H -0.0192 0.3351 0.2984 0.063 Uiso 1 1 calc R U . . .
H2C_15 H -0.0539 0.3535 0.2260 0.063 Uiso 1 1 calc R U . . .
C3_15 C -0.07220(16) 0.4866(2) 0.23708(18) 0.0462(8) Uani 1 1 d . . . . .
H3A_15 H -0.1153 0.4780 0.2382 0.069 Uiso 1 1 calc R U . . .
H3B_15 H -0.0746 0.4793 0.1947 0.069 Uiso 1 1 calc R U . . .
H3C_15 H -0.0591 0.5334 0.2497 0.069 Uiso 1 1 calc R U . . .
C4_15 C -0.01203(17) 0.4570(2) 0.34839(16) 0.0454(8) Uani 1 1 d . . . . .
H4A_15 H -0.0548 0.4587 0.3516 0.068 Uiso 1 1 calc R U . . .
H4B_15 H 0.0092 0.5013 0.3589 0.068 Uiso 1 1 calc R U . . .
H4C_15 H 0.0157 0.4230 0.3773 0.068 Uiso 1 1 calc R U . . .
C1_16 C 0.30047(15) 0.21159(17) 0.45013(14) 0.0368(7) Uani 1 1 d . . . . .
C2_16 C 0.26392(17) 0.17579(17) 0.47667(15) 0.0404(7) Uani 1 1 d . . . . .
H2_16 H 0.2180 0.1835 0.4621 0.048 Uiso 1 1 calc R U . . .
C3_16 C 0.29335(19) 0.12859(18) 0.52450(17) 0.0457(8) Uani 1 1 d . . . . .
C4_16 C 0.3616(2) 0.1214(2) 0.54627(17) 0.0514(9) Uani 1 1 d . . . . .
H4_16 H 0.3826 0.0906 0.5794 0.062 Uiso 1 1 calc R U . . .
C5_16 C 0.40035(18) 0.1570(2) 0.52182(16) 0.0475(9) Uani 1 1 d . . . . .
C6_16 C 0.36835(16) 0.20130(19) 0.47249(15) 0.0399(7) Uani 1 1 d . . . . .
H6_16 H 0.3932 0.2249 0.4538 0.048 Uiso 1 1 calc R U . . .
C1_17 C 0.2544(2) 0.0868(2) 0.55346(19) 0.0556(10) Uani 1 1 d . . . . .
C2_17 C 0.2728(3) 0.0117(2) 0.5549(2) 0.0732(14) Uani 1 1 d . . . . .
H2A_17 H 0.2456 -0.0151 0.5710 0.110 Uiso 1 1 calc R U . . .
H2B_17 H 0.3192 0.0057 0.5820 0.110 Uiso 1 1 calc R U . . .
H2C_17 H 0.2652 -0.0034 0.5127 0.110 Uiso 1 1 calc R U . . .
C3_17 C 0.1801(2) 0.0927(2) 0.5167(2) 0.0669(12) Uani 1 1 d . . . . .
H3A_17 H 0.1573 0.0652 0.5368 0.100 Uiso 1 1 calc R U . . .
H3B_17 H 0.1688 0.0766 0.4740 0.100 Uiso 1 1 calc R U . . .
H3C_17 H 0.1668 0.1400 0.5158 0.100 Uiso 1 1 calc R U . . .
C4_17 C 0.2710(2) 0.1113(3) 0.6205(2) 0.0638(11) Uani 1 1 d . . . . .
H4A_17 H 0.2493 0.0822 0.6405 0.096 Uiso 1 1 calc R U . . .
H4B_17 H 0.2557 0.1580 0.6196 0.096 Uiso 1 1 calc R U . . .
H4C_17 H 0.3186 0.1095 0.6440 0.096 Uiso 1 1 calc R U . . .
C1_18 C 0.4749(2) 0.1456(3) 0.54645(18) 0.0614(10) Uani 0.5 1 d . U P B 1
C2_18 C 0.4809(4) 0.0675(5) 0.5241(4) 0.0573(19) Uani 0.5 1 d . U P B 1
H2A_18 H 0.5272 0.0562 0.5356 0.086 Uiso 0.5 1 calc R U P B 1
H2B_18 H 0.4574 0.0639 0.4788 0.086 Uiso 0.5 1 calc R U P B 1
H2C_18 H 0.4616 0.0361 0.5447 0.086 Uiso 0.5 1 calc R U P B 1
C3_18 C 0.5069(4) 0.1885(6) 0.5203(5) 0.064(2) Uani 0.5 1 d . U P B 1
H3A_18 H 0.5543 0.1809 0.5403 0.077 Uiso 0.5 1 calc R U P B 1
H3B_18 H 0.4970 0.2355 0.5265 0.077 Uiso 0.5 1 calc R U P B 1
H3C_18 H 0.4917 0.1792 0.4755 0.077 Uiso 0.5 1 calc R U P B 1
C4_18 C 0.5002(9) 0.1406(8) 0.6174(7) 0.046(3) Uani 0.5 1 d . U P B 1
H4A_18 H 0.5472 0.1299 0.6344 0.069 Uiso 0.5 1 calc R U P B 1
H4B_18 H 0.4764 0.1049 0.6288 0.069 Uiso 0.5 1 calc R U P B 1
H4C_18 H 0.4934 0.1838 0.6344 0.069 Uiso 0.5 1 calc R U P B 1
C1_118 C 0.4749(2) 0.1456(3) 0.54645(18) 0.0614(10) Uani 0.5 1 d . U P B 2
C2_118 C 0.4971(5) 0.1150(7) 0.5020(5) 0.077(2) Uani 0.5 1 d . U P B 2
H2A_118 H 0.5450 0.1103 0.5208 0.116 Uiso 0.5 1 calc R U P B 2
H2B_118 H 0.4845 0.1437 0.4649 0.116 Uiso 0.5 1 calc R U P B 2
H2C_118 H 0.4769 0.0703 0.4902 0.116 Uiso 0.5 1 calc R U P B 2
C3_118 C 0.5140(4) 0.2242(6) 0.5523(5) 0.067(2) Uani 0.5 1 d . U P B 2
H3A_118 H 0.5617 0.2177 0.5701 0.100 Uiso 0.5 1 calc R U P B 2
H3B_118 H 0.5017 0.2542 0.5794 0.100 Uiso 0.5 1 calc R U P B 2
H3C_118 H 0.5004 0.2444 0.5108 0.100 Uiso 0.5 1 calc R U P B 2
C4_118 C 0.5087(10) 0.1254(10) 0.6117(8) 0.062(4) Uani 0.5 1 d . U P B 2
H4A_118 H 0.5562 0.1292 0.6239 0.093 Uiso 0.5 1 calc R U P B 2
H4B_118 H 0.4974 0.0785 0.6167 0.093 Uiso 0.5 1 calc R U P B 2
H4C_118 H 0.4950 0.1549 0.6381 0.093 Uiso 0.5 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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_1 C4_102 1.978(17) . ?
Al1_1 C1_105 1.990(3) . ?
Al1_1 C1_5 1.990(3) . ?
Al1_1 C2_3 2.059(3) . ?
Al1_1 C1_2 2.074(16) . ?
Al1_1 I2_1 2.6170(9) . ?
Al3_1 C1_12 1.996(3) . ?
Al3_1 C4_2 2.01(2) . ?
Al3_1 C1_102 2.03(2) . ?
Al3_1 C2_4 2.064(3) . ?
Al3_1 I4_1 2.6083(9) . ?
C1_2 C2_2 1.502(13) . ?
C1_2 C6_2 1.513(15) . ?
C1_2 H1_2 1.0000 . ?
C2_2 C3_2 1.339(12) . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.495(16) . ?
C3_2 C7_2 1.541(19) . ?
C4_2 C5_2 1.493(16) . ?
C4_2 H4_2 1.0000 . ?
C5_2 C6_2 1.340(13) . ?
C5_2 H5_2 0.9500 . ?
C6_2 H6_2 0.9500 . ?
C7_2 H7A_2 0.9800 . ?
C7_2 H7B_2 0.9800 . ?
C7_2 H7C_2 0.9800 . ?
C1_102 C6_102 1.494(16) . ?
C1_102 C2_102 1.518(15) . ?
C1_102 H1_102 1.0000 . ?
C2_102 C3_102 1.352(12) . ?
C2_102 H2_102 0.9500 . ?
C3_102 C4_102 1.485(14) . ?
C3_102 C7_102 1.592(17) . ?
C4_102 C5_102 1.494(14) . ?
C4_102 H4_102 1.0000 . ?
C5_102 C6_102 1.336(13) . ?
C5_102 H5_102 0.9500 . ?
C6_102 H6_102 0.9500 . ?
C7_102 H7A_102 0.9800 . ?
C7_102 H7B_102 0.9800 . ?
C7_102 H7C_102 0.9800 . ?
N1_3 C2_3 1.359(4) . ?
N1_3 C5_3 1.388(4) . ?
N1_3 C6_3 1.458(5) . ?
C2_3 N3_3 1.353(4) . ?
N3_3 C4_3 1.393(4) . ?
N3_3 C7_3 1.456(4) . ?
C4_3 C5_3 1.341(6) . ?
C4_3 C8_3 1.480(5) . ?
C5_3 C9_3 1.502(5) . ?
C6_3 H6A_3 0.9800 . ?
C6_3 H6B_3 0.9800 . ?
C6_3 H6C_3 0.9800 . ?
C7_3 H7A_3 0.9800 . ?
C7_3 H7B_3 0.9800 . ?
C7_3 H7C_3 0.9800 . ?
C8_3 H8A_3 0.9800 . ?
C8_3 H8B_3 0.9800 . ?
C8_3 H8C_3 0.9800 . ?
C9_3 H9A_3 0.9800 . ?
C9_3 H9B_3 0.9800 . ?
C9_3 H9C_3 0.9800 . ?
N1_4 C2_4 1.352(4) . ?
N1_4 C5_4 1.392(4) . ?
N1_4 C6_4 1.461(4) . ?
C2_4 N3_4 1.361(4) . ?
N3_4 C4_4 1.393(4) . ?
N3_4 C7_4 1.458(5) . ?
C4_4 C5_4 1.336(5) . ?
C4_4 C8_4 1.496(5) . ?
C5_4 C9_4 1.492(5) . ?
C6_4 H6A_4 0.9800 . ?
C6_4 H6B_4 0.9800 . ?
C6_4 H6C_4 0.9800 . ?
C7_4 H7A_4 0.9800 . ?
C7_4 H7B_4 0.9800 . ?
C7_4 H7C_4 0.9800 . ?
C8_4 H8A_4 0.9800 . ?
C8_4 H8B_4 0.9800 . ?
C8_4 H8C_4 0.9800 . ?
C9_4 H9A_4 0.9800 . ?
C9_4 H9B_4 0.9800 . ?
C9_4 H9C_4 0.9800 . ?
C1_5 C2_5 1.455(12) . ?
C1_5 C5_5 1.483(11) . ?
C1_5 Fe6_5 1.980(4) . ?
C2_5 C3_5 1.440(13) . ?
C2_5 C1_6 1.506(11) . ?
C2_5 Fe6_5 2.048(10) . ?
C3_5 C4_5 1.405(13) . ?
C3_5 Fe6_5 2.024(11) . ?
C3_5 H3_5 0.9500 . ?
C4_5 C5_5 1.428(13) . ?
C4_5 Fe6_5 2.003(12) . ?
C4_5 H4_5 0.9500 . ?
C5_5 C1_9 1.487(11) . ?
C5_5 Fe6_5 2.019(11) . ?
Fe6_5 C11_5 2.038(10) . ?
Fe6_5 C10_5 2.039(10) . ?
Fe6_5 C9_5 2.079(12) . ?
Fe6_5 C8_5 2.081(12) . ?
Fe6_5 C7_5 2.099(12) . ?
C7_5 C8_5 1.382(16) . ?
C7_5 C11_5 1.453(17) . ?
C7_5 H7_5 0.9500 . ?
C8_5 C9_5 1.407(15) . ?
C8_5 H8_5 0.9500 . ?
C9_5 C10_5 1.402(15) . ?
C9_5 H9_5 0.9500 . ?
C10_5 C11_5 1.418(15) . ?
C10_5 H10_5 0.9500 . ?
C11_5 H11_5 0.9500 . ?
C1_105 C5_105 1.455(6) . ?
C1_105 C2_105 1.464(6) . ?
C1_105 Fe6_105 2.132(4) . ?
C2_105 C3_105 1.427(7) . ?
C2_105 C1_6 1.490(6) . ?
C2_105 Fe6_105 2.043(5) . ?
C3_105 C4_105 1.398(7) . ?
C3_105 Fe6_105 2.047(6) . ?
C3_105 H3_105 0.9500 . ?
C4_105 C5_105 1.430(7) . ?
C4_105 Fe6_105 2.035(6) . ?
C4_105 H4_105 0.9500 . ?
C5_105 C1_9 1.499(6) . ?
C5_105 Fe6_105 2.047(5) . ?
Fe6_105 C10_105 2.035(5) . ?
Fe6_105 C9_105 2.048(6) . ?
Fe6_105 C11_105 2.048(6) . ?
Fe6_105 C7_105 2.058(6) . ?
Fe6_105 C8_105 2.060(6) . ?
C7_105 C8_105 1.407(9) . ?
C7_105 C11_105 1.420(10) . ?
C7_105 H7_105 0.9500 . ?
C8_105 C9_105 1.392(8) . ?
C8_105 H8_105 0.9500 . ?
C9_105 C10_105 1.429(8) . ?
C9_105 H9_105 0.9500 . ?
C10_105 C11_105 1.425(9) . ?
C10_105 H10_105 0.9500 . ?
C11_105 H11_105 0.9500 . ?
C1_6 C2_6 1.390(5) . ?
C1_6 C6_6 1.391(5) . ?
C2_6 C3_6 1.393(5) . ?
C2_6 H2_6 0.9500 . ?
C3_6 C4_6 1.390(5) . ?
C3_6 C1_7 1.536(5) . ?
C4_6 C5_6 1.387(5) . ?
C4_6 H4_6 0.9500 . ?
C5_6 C6_6 1.390(5) . ?
C5_6 C1_8 1.534(5) . ?
C6_6 H6_6 0.9500 . ?
C1_7 C2_7 1.534(5) . ?
C1_7 C4_7 1.535(6) . ?
C1_7 C3_7 1.535(6) . ?
C2_7 H2A_7 0.9800 . ?
C2_7 H2B_7 0.9800 . ?
C2_7 H2C_7 0.9800 . ?
C3_7 H3A_7 0.9800 . ?
C3_7 H3B_7 0.9800 . ?
C3_7 H3C_7 0.9800 . ?
C4_7 H4A_7 0.9800 . ?
C4_7 H4B_7 0.9800 . ?
C4_7 H4C_7 0.9800 . ?
C1_8 C4_8 1.530(6) . ?
C1_8 C3_8 1.531(6) . ?
C1_8 C2_8 1.535(7) . ?
C2_8 H2A_8 0.9800 . ?
C2_8 H2B_8 0.9800 . ?
C2_8 H2C_8 0.9800 . ?
C3_8 H3A_8 0.9800 . ?
C3_8 H3B_8 0.9800 . ?
C3_8 H3C_8 0.9800 . ?
C4_8 H4A_8 0.9800 . ?
C4_8 H4B_8 0.9800 . ?
C4_8 H4C_8 0.9800 . ?
C1_9 C6_9 1.379(5) . ?
C1_9 C2_9 1.394(5) . ?
C2_9 C3_9 1.387(5) . ?
C2_9 H2_9 0.9500 . ?
C3_9 C4_9 1.404(5) . ?
C3_9 C1_10 1.534(5) . ?
C4_9 C5_9 1.390(5) . ?
C4_9 H4_9 0.9500 . ?
C5_9 C6_9 1.405(5) . ?
C5_9 C1_11 1.540(5) . ?
C6_9 H6_9 0.9500 . ?
C1_10 C3_10 1.526(5) . ?
C1_10 C4_10 1.533(6) . ?
C1_10 C2_10 1.544(6) . ?
C2_10 H2A_10 0.9800 . ?
C2_10 H2B_10 0.9800 . ?
C2_10 H2C_10 0.9800 . ?
C3_10 H3A_10 0.9800 . ?
C3_10 H3B_10 0.9800 . ?
C3_10 H3C_10 0.9800 . ?
C4_10 H4A_10 0.9800 . ?
C4_10 H4B_10 0.9800 . ?
C4_10 H4C_10 0.9800 . ?
C1_11 C2_11 1.533(5) . ?
C1_11 C4_11 1.534(5) . ?
C1_11 C3_11 1.534(5) . ?
C2_11 H2A_11 0.9800 . ?
C2_11 H2B_11 0.9800 . ?
C2_11 H2C_11 0.9800 . ?
C3_11 H3A_11 0.9800 . ?
C3_11 H3B_11 0.9800 . ?
C3_11 H3C_11 0.9800 . ?
C4_11 H4A_11 0.9800 . ?
C4_11 H4B_11 0.9800 . ?
C4_11 H4C_11 0.9800 . ?
C1_12 C5_12 1.447(4) . ?
C1_12 C2_12 1.454(4) . ?
C1_12 Fe6_12 2.089(3) . ?
C2_12 C3_12 1.429(5) . ?
C2_12 C1_16 1.481(4) . ?
C2_12 Fe6_12 2.051(3) . ?
C3_12 C4_12 1.416(5) . ?
C3_12 Fe6_12 2.052(3) . ?
C3_12 H3_12 0.9500 . ?
C4_12 C5_12 1.430(4) . ?
C4_12 Fe6_12 2.046(4) . ?
C4_12 H4_12 0.9500 . ?
C5_12 C1_13 1.492(4) . ?
C5_12 Fe6_12 2.043(3) . ?
Fe6_12 C9_12 2.046(4) . ?
Fe6_12 C8_12 2.051(4) . ?
Fe6_12 C10_12 2.053(3) . ?
Fe6_12 C11_12 2.053(4) . ?
Fe6_12 C7_12 2.056(4) . ?
C7_12 C11_12 1.404(6) . ?
C7_12 C8_12 1.406(6) . ?
C7_12 H7_12 0.9500 . ?
C8_12 C9_12 1.399(6) . ?
C8_12 H8_12 0.9500 . ?
C9_12 C10_12 1.423(6) . ?
C9_12 H9_12 0.9500 . ?
C10_12 C11_12 1.408(7) . ?
C10_12 H10_12 0.9500 . ?
C11_12 H11_12 0.9500 . ?
C1_13 C6_13 1.393(4) . ?
C1_13 C2_13 1.395(4) . ?
C2_13 C3_13 1.400(4) . ?
C2_13 H2_13 0.9500 . ?
C3_13 C4_13 1.393(4) . ?
C3_13 C1_14 1.538(4) . ?
C4_13 C5_13 1.392(4) . ?
C4_13 H4_13 0.9500 . ?
C5_13 C6_13 1.394(4) . ?
C5_13 C1_15 1.533(4) . ?
C6_13 H6_13 0.9500 . ?
C1_14 C2_14 1.522(6) . ?
C1_14 C3_14 1.526(5) . ?
C1_14 C4_14 1.540(5) . ?
C2_14 H2A_14 0.9800 . ?
C2_14 H2B_14 0.9800 . ?
C2_14 H2C_14 0.9800 . ?
C3_14 H3A_14 0.9800 . ?
C3_14 H3B_14 0.9800 . ?
C3_14 H3C_14 0.9800 . ?
C4_14 H4A_14 0.9800 . ?
C4_14 H4B_14 0.9800 . ?
C4_14 H4C_14 0.9800 . ?
C1_15 C4_15 1.526(5) . ?
C1_15 C2_15 1.530(5) . ?
C1_15 C3_15 1.531(4) . ?
C2_15 H2A_15 0.9800 . ?
C2_15 H2B_15 0.9800 . ?
C2_15 H2C_15 0.9800 . ?
C3_15 H3A_15 0.9800 . ?
C3_15 H3B_15 0.9800 . ?
C3_15 H3C_15 0.9800 . ?
C4_15 H4A_15 0.9800 . ?
C4_15 H4B_15 0.9800 . ?
C4_15 H4C_15 0.9800 . ?
C1_16 C2_16 1.391(5) . ?
C1_16 C6_16 1.400(4) . ?
C2_16 C3_16 1.404(5) . ?
C2_16 H2_16 0.9500 . ?
C3_16 C4_16 1.401(5) . ?
C3_16 C1_17 1.532(6) . ?
C4_16 C5_16 1.394(6) . ?
C4_16 H4_16 0.9500 . ?
C5_16 C6_16 1.399(5) . ?
C5_16 C1_118 1.537(5) . ?
C5_16 C1_18 1.537(5) . ?
C6_16 H6_16 0.9500 . ?
C1_17 C3_17 1.532(6) . ?
C1_17 C4_17 1.537(6) . ?
C1_17 C2_17 1.538(6) . ?
C2_17 H2A_17 0.9800 . ?
C2_17 H2B_17 0.9800 . ?
C2_17 H2C_17 0.9800 . ?
C3_17 H3A_17 0.9800 . ?
C3_17 H3B_17 0.9800 . ?
C3_17 H3C_17 0.9800 . ?
C4_17 H4A_17 0.9800 . ?
C4_17 H4B_17 0.9800 . ?
C4_17 H4C_17 0.9800 . ?
C1_18 C3_18 1.392(11) . ?
C1_18 C4_18 1.528(16) . ?
C1_18 C2_18 1.653(10) . ?
C2_18 H2A_18 0.9800 . ?
C2_18 H2B_18 0.9800 . ?
C2_18 H2C_18 0.9800 . ?
C3_18 H3A_18 0.9800 . ?
C3_18 H3B_18 0.9800 . ?
C3_18 H3C_18 0.9800 . ?
C4_18 H4A_18 0.9800 . ?
C4_18 H4B_18 0.9800 . ?
C4_18 H4C_18 0.9800 . ?
C1_118 C2_118 1.444(11) . ?
C1_118 C4_118 1.464(18) . ?
C1_118 C3_118 1.760(13) . ?
C2_118 H2A_118 0.9800 . ?
C2_118 H2B_118 0.9800 . ?
C2_118 H2C_118 0.9800 . ?
C3_118 H3A_118 0.9800 . ?
C3_118 H3B_118 0.9800 . ?
C3_118 H3C_118 0.9800 . ?
C4_118 H4A_118 0.9800 . ?
C4_118 H4B_118 0.9800 . ?
C4_118 H4C_118 0.9800 . ?

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
C4_102 Al1_1 C1_105 123.5(3) . . ?
C4_102 Al1_1 C2_3 99.4(5) . . ?
C1_105 Al1_1 C2_3 110.38(13) . . ?
C1_5 Al1_1 C2_3 110.38(13) . . ?
C1_5 Al1_1 C1_2 115.3(3) . . ?
C2_3 Al1_1 C1_2 101.0(4) . . ?
C4_102 Al1_1 I2_1 103.0(4) . . ?
C1_105 Al1_1 I2_1 108.94(10) . . ?
C1_5 Al1_1 I2_1 108.94(10) . . ?
C2_3 Al1_1 I2_1 111.01(9) . . ?
C1_2 Al1_1 I2_1 110.0(4) . . ?
C1_12 Al3_1 C4_2 121.7(4) . . ?
C1_12 Al3_1 C1_102 114.5(4) . . ?
C1_12 Al3_1 C2_4 111.26(12) . . ?
C4_2 Al3_1 C2_4 100.6(6) . . ?
C1_102 Al3_1 C2_4 102.3(5) . . ?
C1_12 Al3_1 I4_1 107.16(9) . . ?
C4_2 Al3_1 I4_1 106.5(4) . . ?
C1_102 Al3_1 I4_1 112.4(4) . . ?
C2_4 Al3_1 I4_1 109.17(9) . . ?
C2_2 C1_2 C6_2 111.8(13) . . ?
C2_2 C1_2 Al1_1 111.1(10) . . ?
C6_2 C1_2 Al1_1 103.7(7) . . ?
C2_2 C1_2 H1_2 110.0 . . ?
C6_2 C1_2 H1_2 110.0 . . ?
Al1_1 C1_2 H1_2 110.0 . . ?
C3_2 C2_2 C1_2 124.9(13) . . ?
C3_2 C2_2 H2_2 117.6 . . ?
C1_2 C2_2 H2_2 117.6 . . ?
C2_2 C3_2 C4_2 122.6(15) . . ?
C2_2 C3_2 C7_2 97.6(9) . . ?
C4_2 C3_2 C7_2 139.7(11) . . ?
C5_2 C4_2 C3_2 113.1(16) . . ?
C5_2 C4_2 Al3_1 108.6(11) . . ?
C3_2 C4_2 Al3_1 102.7(10) . . ?
C5_2 C4_2 H4_2 110.7 . . ?
C3_2 C4_2 H4_2 110.7 . . ?
Al3_1 C4_2 H4_2 110.7 . . ?
C6_2 C5_2 C4_2 124.3(13) . . ?
C6_2 C5_2 H5_2 117.9 . . ?
C4_2 C5_2 H5_2 117.9 . . ?
C5_2 C6_2 C1_2 122.7(12) . . ?
C5_2 C6_2 H6_2 118.7 . . ?
C1_2 C6_2 H6_2 118.7 . . ?
C3_2 C7_2 H7A_2 109.5 . . ?
C3_2 C7_2 H7B_2 109.5 . . ?
H7A_2 C7_2 H7B_2 109.5 . . ?
C3_2 C7_2 H7C_2 109.5 . . ?
H7A_2 C7_2 H7C_2 109.5 . . ?
H7B_2 C7_2 H7C_2 109.5 . . ?
C6_102 C1_102 C2_102 109.7(15) . . ?
C6_102 C1_102 Al3_1 105.4(9) . . ?
C2_102 C1_102 Al3_1 112.2(10) . . ?
C6_102 C1_102 H1_102 109.8 . . ?
C2_102 C1_102 H1_102 109.8 . . ?
Al3_1 C1_102 H1_102 109.8 . . ?
C3_102 C2_102 C1_102 124.6(14) . . ?
C3_102 C2_102 H2_102 117.7 . . ?
C1_102 C2_102 H2_102 117.7 . . ?
C2_102 C3_102 C4_102 123.7(13) . . ?
C2_102 C3_102 C7_102 96.5(9) . . ?
C4_102 C3_102 C7_102 138.9(10) . . ?
C3_102 C4_102 C5_102 111.0(13) . . ?
C3_102 C4_102 Al1_1 104.1(10) . . ?
C5_102 C4_102 Al1_1 110.6(8) . . ?
C3_102 C4_102 H4_102 110.3 . . ?
C5_102 C4_102 H4_102 110.3 . . ?
Al1_1 C4_102 H4_102 110.3 . . ?
C6_102 C5_102 C4_102 125.3(12) . . ?
C6_102 C5_102 H5_102 117.3 . . ?
C4_102 C5_102 H5_102 117.3 . . ?
C5_102 C6_102 C1_102 124.3(13) . . ?
C5_102 C6_102 H6_102 117.8 . . ?
C1_102 C6_102 H6_102 117.8 . . ?
C3_102 C7_102 H7A_102 109.5 . . ?
C3_102 C7_102 H7B_102 109.5 . . ?
H7A_102 C7_102 H7B_102 109.5 . . ?
C3_102 C7_102 H7C_102 109.5 . . ?
H7A_102 C7_102 H7C_102 109.5 . . ?
H7B_102 C7_102 H7C_102 109.5 . . ?
C2_3 N1_3 C5_3 111.4(3) . . ?
C2_3 N1_3 C6_3 126.2(3) . . ?
C5_3 N1_3 C6_3 122.0(3) . . ?
N3_3 C2_3 N1_3 103.9(3) . . ?
N3_3 C2_3 Al1_1 124.1(2) . . ?
N1_3 C2_3 Al1_1 131.5(2) . . ?
C2_3 N3_3 C4_3 111.5(3) . . ?
C2_3 N3_3 C7_3 126.6(3) . . ?
C4_3 N3_3 C7_3 121.9(3) . . ?
C5_3 C4_3 N3_3 106.4(3) . . ?
C5_3 C4_3 C8_3 131.2(3) . . ?
N3_3 C4_3 C8_3 122.4(3) . . ?
C4_3 C5_3 N1_3 106.8(3) . . ?
C4_3 C5_3 C9_3 130.9(4) . . ?
N1_3 C5_3 C9_3 122.3(4) . . ?
N1_3 C6_3 H6A_3 109.5 . . ?
N1_3 C6_3 H6B_3 109.5 . . ?
H6A_3 C6_3 H6B_3 109.5 . . ?
N1_3 C6_3 H6C_3 109.5 . . ?
H6A_3 C6_3 H6C_3 109.5 . . ?
H6B_3 C6_3 H6C_3 109.5 . . ?
N3_3 C7_3 H7A_3 109.5 . . ?
N3_3 C7_3 H7B_3 109.5 . . ?
H7A_3 C7_3 H7B_3 109.5 . . ?
N3_3 C7_3 H7C_3 109.5 . . ?
H7A_3 C7_3 H7C_3 109.5 . . ?
H7B_3 C7_3 H7C_3 109.5 . . ?
C4_3 C8_3 H8A_3 109.5 . . ?
C4_3 C8_3 H8B_3 109.5 . . ?
H8A_3 C8_3 H8B_3 109.5 . . ?
C4_3 C8_3 H8C_3 109.5 . . ?
H8A_3 C8_3 H8C_3 109.5 . . ?
H8B_3 C8_3 H8C_3 109.5 . . ?
C5_3 C9_3 H9A_3 109.5 . . ?
C5_3 C9_3 H9B_3 109.5 . . ?
H9A_3 C9_3 H9B_3 109.5 . . ?
C5_3 C9_3 H9C_3 109.5 . . ?
H9A_3 C9_3 H9C_3 109.5 . . ?
H9B_3 C9_3 H9C_3 109.5 . . ?
C2_4 N1_4 C5_4 111.2(3) . . ?
C2_4 N1_4 C6_4 126.1(3) . . ?
C5_4 N1_4 C6_4 122.4(3) . . ?
N1_4 C2_4 N3_4 104.3(2) . . ?
N1_4 C2_4 Al3_1 124.9(2) . . ?
N3_4 C2_4 Al3_1 130.8(2) . . ?
C2_4 N3_4 C4_4 110.8(3) . . ?
C2_4 N3_4 C7_4 126.1(3) . . ?
C4_4 N3_4 C7_4 122.9(3) . . ?
C5_4 C4_4 N3_4 106.8(3) . . ?
C5_4 C4_4 C8_4 130.9(3) . . ?
N3_4 C4_4 C8_4 122.3(3) . . ?
C4_4 C5_4 N1_4 106.8(3) . . ?
C4_4 C5_4 C9_4 131.2(3) . . ?
N1_4 C5_4 C9_4 122.0(3) . . ?
N1_4 C6_4 H6A_4 109.5 . . ?
N1_4 C6_4 H6B_4 109.5 . . ?
H6A_4 C6_4 H6B_4 109.5 . . ?
N1_4 C6_4 H6C_4 109.5 . . ?
H6A_4 C6_4 H6C_4 109.5 . . ?
H6B_4 C6_4 H6C_4 109.5 . . ?
N3_4 C7_4 H7A_4 109.5 . . ?
N3_4 C7_4 H7B_4 109.5 . . ?
H7A_4 C7_4 H7B_4 109.5 . . ?
N3_4 C7_4 H7C_4 109.5 . . ?
H7A_4 C7_4 H7C_4 109.5 . . ?
H7B_4 C7_4 H7C_4 109.5 . . ?
C4_4 C8_4 H8A_4 109.5 . . ?
C4_4 C8_4 H8B_4 109.5 . . ?
H8A_4 C8_4 H8B_4 109.5 . . ?
C4_4 C8_4 H8C_4 109.5 . . ?
H8A_4 C8_4 H8C_4 109.5 . . ?
H8B_4 C8_4 H8C_4 109.5 . . ?
C5_4 C9_4 H9A_4 109.5 . . ?
C5_4 C9_4 H9B_4 109.5 . . ?
H9A_4 C9_4 H9B_4 109.5 . . ?
C5_4 C9_4 H9C_4 109.5 . . ?
H9A_4 C9_4 H9C_4 109.5 . . ?
H9B_4 C9_4 H9C_4 109.5 . . ?
C2_5 C1_5 C5_5 103.5(7) . . ?
C2_5 C1_5 Fe6_5 71.3(5) . . ?
C5_5 C1_5 Fe6_5 69.6(5) . . ?
C2_5 C1_5 Al1_1 126.1(5) . . ?
C5_5 C1_5 Al1_1 121.8(5) . . ?
Fe6_5 C1_5 Al1_1 148.1(2) . . ?
C3_5 C2_5 C1_5 110.0(8) . . ?
C3_5 C2_5 C1_6 121.2(9) . . ?
C1_5 C2_5 C1_6 127.5(9) . . ?
C3_5 C2_5 Fe6_5 68.4(6) . . ?
C1_5 C2_5 Fe6_5 66.4(4) . . ?
C1_6 C2_5 Fe6_5 121.9(8) . . ?
C4_5 C3_5 C2_5 107.9(9) . . ?
C4_5 C3_5 Fe6_5 68.8(6) . . ?
C2_5 C3_5 Fe6_5 70.2(6) . . ?
C4_5 C3_5 H3_5 126.1 . . ?
C2_5 C3_5 H3_5 126.1 . . ?
Fe6_5 C3_5 H3_5 126.6 . . ?
C3_5 C4_5 C5_5 108.7(9) . . ?
C3_5 C4_5 Fe6_5 70.4(7) . . ?
C5_5 C4_5 Fe6_5 69.8(6) . . ?
C3_5 C4_5 H4_5 125.6 . . ?
C5_5 C4_5 H4_5 125.6 . . ?
Fe6_5 C4_5 H4_5 125.8 . . ?
C4_5 C5_5 C1_5 109.2(7) . . ?
C4_5 C5_5 C1_9 121.6(9) . . ?
C1_5 C5_5 C1_9 127.0(9) . . ?
C4_5 C5_5 Fe6_5 68.6(6) . . ?
C1_5 C5_5 Fe6_5 66.9(4) . . ?
C1_9 C5_5 Fe6_5 117.2(7) . . ?
C1_5 Fe6_5 C4_5 73.1(4) . . ?
C1_5 Fe6_5 C5_5 43.5(3) . . ?
C4_5 Fe6_5 C5_5 41.6(4) . . ?
C1_5 Fe6_5 C3_5 72.6(4) . . ?
C4_5 Fe6_5 C3_5 40.8(4) . . ?
C5_5 Fe6_5 C3_5 69.4(5) . . ?
C1_5 Fe6_5 C11_5 150.0(4) . . ?
C4_5 Fe6_5 C11_5 108.5(6) . . ?
C5_5 Fe6_5 C11_5 118.0(5) . . ?
C3_5 Fe6_5 C11_5 129.0(6) . . ?
C1_5 Fe6_5 C10_5 165.8(4) . . ?
C4_5 Fe6_5 C10_5 115.7(6) . . ?
C5_5 Fe6_5 C10_5 150.1(6) . . ?
C3_5 Fe6_5 C10_5 106.3(6) . . ?
C11_5 Fe6_5 C10_5 40.7(4) . . ?
C1_5 Fe6_5 C2_5 42.3(4) . . ?
C4_5 Fe6_5 C2_5 69.2(5) . . ?
C5_5 Fe6_5 C2_5 69.1(5) . . ?
C3_5 Fe6_5 C2_5 41.4(4) . . ?
C11_5 Fe6_5 C2_5 167.4(6) . . ?
C10_5 Fe6_5 C2_5 128.1(5) . . ?
C1_5 Fe6_5 C9_5 127.3(4) . . ?
C4_5 Fe6_5 C9_5 148.4(5) . . ?
C5_5 Fe6_5 C9_5 169.1(6) . . ?
C3_5 Fe6_5 C9_5 115.9(6) . . ?
C11_5 Fe6_5 C9_5 66.9(5) . . ?
C10_5 Fe6_5 C9_5 39.8(4) . . ?
C2_5 Fe6_5 C9_5 108.1(5) . . ?
C1_5 Fe6_5 C8_5 105.8(4) . . ?
C4_5 Fe6_5 C8_5 170.2(5) . . ?
C5_5 Fe6_5 C8_5 131.4(5) . . ?
C3_5 Fe6_5 C8_5 148.7(5) . . ?
C11_5 Fe6_5 C8_5 67.3(6) . . ?
C10_5 Fe6_5 C8_5 67.5(5) . . ?
C2_5 Fe6_5 C8_5 116.8(5) . . ?
C9_5 Fe6_5 C8_5 39.5(4) . . ?
C1_5 Fe6_5 C7_5 115.2(5) . . ?
C4_5 Fe6_5 C7_5 132.6(6) . . ?
C5_5 Fe6_5 C7_5 110.8(5) . . ?
C3_5 Fe6_5 C7_5 169.6(6) . . ?
C11_5 Fe6_5 C7_5 41.1(5) . . ?
C10_5 Fe6_5 C7_5 68.0(6) . . ?
C2_5 Fe6_5 C7_5 149.0(6) . . ?
C9_5 Fe6_5 C7_5 65.8(5) . . ?
C8_5 Fe6_5 C7_5 38.6(5) . . ?
C8_5 C7_5 C11_5 107.2(11) . . ?
C8_5 C7_5 Fe6_5 70.0(7) . . ?
C11_5 C7_5 Fe6_5 67.2(6) . . ?
C8_5 C7_5 H7_5 126.4 . . ?
C11_5 C7_5 H7_5 126.4 . . ?
Fe6_5 C7_5 H7_5 128.0 . . ?
C7_5 C8_5 C9_5 108.8(12) . . ?
C7_5 C8_5 Fe6_5 71.4(7) . . ?
C9_5 C8_5 Fe6_5 70.2(7) . . ?
C7_5 C8_5 H8_5 125.6 . . ?
C9_5 C8_5 H8_5 125.6 . . ?
Fe6_5 C8_5 H8_5 124.5 . . ?
C10_5 C9_5 C8_5 109.2(11) . . ?
C10_5 C9_5 Fe6_5 68.5(6) . . ?
C8_5 C9_5 Fe6_5 70.3(7) . . ?
C10_5 C9_5 H9_5 125.4 . . ?
C8_5 C9_5 H9_5 125.4 . . ?
Fe6_5 C9_5 H9_5 127.3 . . ?
C9_5 C10_5 C11_5 107.2(12) . . ?
C9_5 C10_5 Fe6_5 71.7(6) . . ?
C11_5 C10_5 Fe6_5 69.6(6) . . ?
C9_5 C10_5 H10_5 126.4 . . ?
C11_5 C10_5 H10_5 126.4 . . ?
Fe6_5 C10_5 H10_5 124.0 . . ?
C10_5 C11_5 C7_5 107.4(11) . . ?
C10_5 C11_5 Fe6_5 69.7(6) . . ?
C7_5 C11_5 Fe6_5 71.7(6) . . ?
C10_5 C11_5 H11_5 126.3 . . ?
C7_5 C11_5 H11_5 126.3 . . ?
Fe6_5 C11_5 H11_5 124.0 . . ?
C5_105 C1_105 C2_105 103.8(4) . . ?
C5_105 C1_105 Al1_1 126.4(3) . . ?
C2_105 C1_105 Al1_1 129.8(3) . . ?
C5_105 C1_105 Fe6_105 66.5(2) . . ?
C2_105 C1_105 Fe6_105 66.2(2) . . ?
Al1_1 C1_105 Fe6_105 131.68(18) . . ?
C3_105 C2_105 C1_105 110.1(4) . . ?
C3_105 C2_105 C1_6 121.3(4) . . ?
C1_105 C2_105 C1_6 128.1(4) . . ?
C3_105 C2_105 Fe6_105 69.8(3) . . ?
C1_105 C2_105 Fe6_105 72.8(2) . . ?
C1_6 C2_105 Fe6_105 130.6(4) . . ?
C4_105 C3_105 C2_105 107.6(4) . . ?
C4_105 C3_105 Fe6_105 69.5(4) . . ?
C2_105 C3_105 Fe6_105 69.4(3) . . ?
C4_105 C3_105 H3_105 126.2 . . ?
C2_105 C3_105 H3_105 126.2 . . ?
Fe6_105 C3_105 H3_105 126.4 . . ?
C3_105 C4_105 C5_105 109.1(4) . . ?
C3_105 C4_105 Fe6_105 70.4(4) . . ?
C5_105 C4_105 Fe6_105 69.9(3) . . ?
C3_105 C4_105 H4_105 125.4 . . ?
C5_105 C4_105 H4_105 125.4 . . ?
Fe6_105 C4_105 H4_105 125.8 . . ?
C4_105 C5_105 C1_105 109.3(4) . . ?
C4_105 C5_105 C1_9 121.9(4) . . ?
C1_105 C5_105 C1_9 128.2(4) . . ?
C4_105 C5_105 Fe6_105 69.0(3) . . ?
C1_105 C5_105 Fe6_105 72.8(3) . . ?
C1_9 C5_105 Fe6_105 131.2(4) . . ?
C10_105 Fe6_105 C4_105 108.0(3) . . ?
C10_105 Fe6_105 C2_105 137.7(3) . . ?
C4_105 Fe6_105 C2_105 67.9(2) . . ?
C10_105 Fe6_105 C3_105 108.1(3) . . ?
C4_105 Fe6_105 C3_105 40.0(2) . . ?
C2_105 Fe6_105 C3_105 40.8(2) . . ?
C10_105 Fe6_105 C5_105 137.1(2) . . ?
C4_105 Fe6_105 C5_105 41.0(2) . . ?
C2_105 Fe6_105 C5_105 68.3(2) . . ?
C3_105 Fe6_105 C5_105 68.5(2) . . ?
C10_105 Fe6_105 C9_105 41.0(2) . . ?
C4_105 Fe6_105 C9_105 137.2(3) . . ?
C2_105 Fe6_105 C9_105 112.5(2) . . ?
C3_105 Fe6_105 C9_105 110.7(3) . . ?
C5_105 Fe6_105 C9_105 177.9(3) . . ?
C10_105 Fe6_105 C11_105 40.8(3) . . ?
C4_105 Fe6_105 C11_105 108.9(3) . . ?
C2_105 Fe6_105 C11_105 176.4(3) . . ?
C3_105 Fe6_105 C11_105 135.6(3) . . ?
C5_105 Fe6_105 C11_105 110.6(2) . . ?
C9_105 Fe6_105 C11_105 68.5(3) . . ?
C10_105 Fe6_105 C7_105 67.8(3) . . ?
C4_105 Fe6_105 C7_105 139.2(2) . . ?
C2_105 Fe6_105 C7_105 143.1(2) . . ?
C3_105 Fe6_105 C7_105 175.7(2) . . ?
C5_105 Fe6_105 C7_105 113.6(2) . . ?
C9_105 Fe6_105 C7_105 67.1(2) . . ?
C11_105 Fe6_105 C7_105 40.4(3) . . ?
C10_105 Fe6_105 C8_105 67.9(3) . . ?
C4_105 Fe6_105 C8_105 175.9(2) . . ?
C2_105 Fe6_105 C8_105 114.9(2) . . ?
C3_105 Fe6_105 C8_105 140.3(2) . . ?
C5_105 Fe6_105 C8_105 142.1(2) . . ?
C9_105 Fe6_105 C8_105 39.6(2) . . ?
C11_105 Fe6_105 C8_105 68.1(3) . . ?
C7_105 Fe6_105 C8_105 40.0(2) . . ?
C10_105 Fe6_105 C1_105 176.7(2) . . ?
C4_105 Fe6_105 C1_105 68.72(18) . . ?
C2_105 Fe6_105 C1_105 40.98(18) . . ?
C3_105 Fe6_105 C1_105 69.04(18) . . ?
C5_105 Fe6_105 C1_105 40.69(17) . . ?
C9_105 Fe6_105 C1_105 141.2(2) . . ?
C11_105 Fe6_105 C1_105 140.2(2) . . ?
C7_105 Fe6_105 C1_105 115.1(2) . . ?
C8_105 Fe6_105 C1_105 115.34(19) . . ?
C8_105 C7_105 C11_105 109.0(6) . . ?
C8_105 C7_105 Fe6_105 70.1(3) . . ?
C11_105 C7_105 Fe6_105 69.4(4) . . ?
C8_105 C7_105 H7_105 125.5 . . ?
C11_105 C7_105 H7_105 125.5 . . ?
Fe6_105 C7_105 H7_105 126.6 . . ?
C9_105 C8_105 C7_105 108.2(6) . . ?
C9_105 C8_105 Fe6_105 69.7(4) . . ?
C7_105 C8_105 Fe6_105 70.0(4) . . ?
C9_105 C8_105 H8_105 125.9 . . ?
C7_105 C8_105 H8_105 125.9 . . ?
Fe6_105 C8_105 H8_105 126.0 . . ?
C8_105 C9_105 C10_105 108.3(5) . . ?
C8_105 C9_105 Fe6_105 70.7(3) . . ?
C10_105 C9_105 Fe6_105 69.0(3) . . ?
C8_105 C9_105 H9_105 125.8 . . ?
C10_105 C9_105 H9_105 125.8 . . ?
Fe6_105 C9_105 H9_105 126.0 . . ?
C11_105 C10_105 C9_105 107.8(6) . . ?
C11_105 C10_105 Fe6_105 70.1(3) . . ?
C9_105 C10_105 Fe6_105 70.0(3) . . ?
C11_105 C10_105 H10_105 126.1 . . ?
C9_105 C10_105 H10_105 126.1 . . ?
Fe6_105 C10_105 H10_105 125.4 . . ?
C7_105 C11_105 C10_105 106.7(6) . . ?
C7_105 C11_105 Fe6_105 70.2(3) . . ?
C10_105 C11_105 Fe6_105 69.1(3) . . ?
C7_105 C11_105 H11_105 126.7 . . ?
C10_105 C11_105 H11_105 126.7 . . ?
Fe6_105 C11_105 H11_105 125.7 . . ?
C2_6 C1_6 C6_6 119.3(3) . . ?
C2_6 C1_6 C2_105 120.9(4) . . ?
C6_6 C1_6 C2_105 119.8(4) . . ?
C2_6 C1_6 C2_5 129.1(6) . . ?
C6_6 C1_6 C2_5 111.0(6) . . ?
C1_6 C2_6 C3_6 120.6(3) . . ?
C1_6 C2_6 H2_6 119.7 . . ?
C3_6 C2_6 H2_6 119.7 . . ?
C4_6 C3_6 C2_6 118.2(3) . . ?
C4_6 C3_6 C1_7 118.0(3) . . ?
C2_6 C3_6 C1_7 123.8(3) . . ?
C5_6 C4_6 C3_6 123.0(3) . . ?
C5_6 C4_6 H4_6 118.5 . . ?
C3_6 C4_6 H4_6 118.5 . . ?
C4_6 C5_6 C6_6 117.1(3) . . ?
C4_6 C5_6 C1_8 120.2(3) . . ?
C6_6 C5_6 C1_8 122.7(3) . . ?
C5_6 C6_6 C1_6 121.8(3) . . ?
C5_6 C6_6 H6_6 119.1 . . ?
C1_6 C6_6 H6_6 119.1 . . ?
C2_7 C1_7 C4_7 108.5(3) . . ?
C2_7 C1_7 C3_7 107.9(3) . . ?
C4_7 C1_7 C3_7 109.3(4) . . ?
C2_7 C1_7 C3_6 112.2(3) . . ?
C4_7 C1_7 C3_6 109.1(3) . . ?
C3_7 C1_7 C3_6 109.8(3) . . ?
C1_7 C2_7 H2A_7 109.5 . . ?
C1_7 C2_7 H2B_7 109.5 . . ?
H2A_7 C2_7 H2B_7 109.5 . . ?
C1_7 C2_7 H2C_7 109.5 . . ?
H2A_7 C2_7 H2C_7 109.5 . . ?
H2B_7 C2_7 H2C_7 109.5 . . ?
C1_7 C3_7 H3A_7 109.5 . . ?
C1_7 C3_7 H3B_7 109.5 . . ?
H3A_7 C3_7 H3B_7 109.5 . . ?
C1_7 C3_7 H3C_7 109.5 . . ?
H3A_7 C3_7 H3C_7 109.5 . . ?
H3B_7 C3_7 H3C_7 109.5 . . ?
C1_7 C4_7 H4A_7 109.5 . . ?
C1_7 C4_7 H4B_7 109.5 . . ?
H4A_7 C4_7 H4B_7 109.5 . . ?
C1_7 C4_7 H4C_7 109.5 . . ?
H4A_7 C4_7 H4C_7 109.5 . . ?
H4B_7 C4_7 H4C_7 109.5 . . ?
C4_8 C1_8 C3_8 107.6(4) . . ?
C4_8 C1_8 C5_6 112.0(3) . . ?
C3_8 C1_8 C5_6 109.2(3) . . ?
C4_8 C1_8 C2_8 108.8(4) . . ?
C3_8 C1_8 C2_8 109.8(3) . . ?
C5_6 C1_8 C2_8 109.3(3) . . ?
C1_8 C2_8 H2A_8 109.5 . . ?
C1_8 C2_8 H2B_8 109.5 . . ?
H2A_8 C2_8 H2B_8 109.5 . . ?
C1_8 C2_8 H2C_8 109.5 . . ?
H2A_8 C2_8 H2C_8 109.5 . . ?
H2B_8 C2_8 H2C_8 109.5 . . ?
C1_8 C3_8 H3A_8 109.5 . . ?
C1_8 C3_8 H3B_8 109.5 . . ?
H3A_8 C3_8 H3B_8 109.5 . . ?
C1_8 C3_8 H3C_8 109.5 . . ?
H3A_8 C3_8 H3C_8 109.5 . . ?
H3B_8 C3_8 H3C_8 109.5 . . ?
C1_8 C4_8 H4A_8 109.5 . . ?
C1_8 C4_8 H4B_8 109.5 . . ?
H4A_8 C4_8 H4B_8 109.5 . . ?
C1_8 C4_8 H4C_8 109.5 . . ?
H4A_8 C4_8 H4C_8 109.5 . . ?
H4B_8 C4_8 H4C_8 109.5 . . ?
C6_9 C1_9 C2_9 118.7(3) . . ?
C6_9 C1_9 C5_5 130.5(6) . . ?
C2_9 C1_9 C5_5 110.0(6) . . ?
C6_9 C1_9 C5_105 121.3(4) . . ?
C2_9 C1_9 C5_105 119.9(4) . . ?
C3_9 C2_9 C1_9 122.3(3) . . ?
C3_9 C2_9 H2_9 118.8 . . ?
C1_9 C2_9 H2_9 118.8 . . ?
C2_9 C3_9 C4_9 117.5(3) . . ?
C2_9 C3_9 C1_10 121.5(3) . . ?
C4_9 C3_9 C1_10 121.0(3) . . ?
C5_9 C4_9 C3_9 121.9(3) . . ?
C5_9 C4_9 H4_9 119.1 . . ?
C3_9 C4_9 H4_9 119.1 . . ?
C4_9 C5_9 C6_9 118.3(3) . . ?
C4_9 C5_9 C1_11 123.0(3) . . ?
C6_9 C5_9 C1_11 118.6(3) . . ?
C1_9 C6_9 C5_9 121.3(3) . . ?
C1_9 C6_9 H6_9 119.4 . . ?
C5_9 C6_9 H6_9 119.4 . . ?
C3_10 C1_10 C4_10 108.1(3) . . ?
C3_10 C1_10 C3_9 110.7(3) . . ?
C4_10 C1_10 C3_9 109.6(3) . . ?
C3_10 C1_10 C2_10 107.7(3) . . ?
C4_10 C1_10 C2_10 108.8(4) . . ?
C3_9 C1_10 C2_10 111.8(3) . . ?
C1_10 C2_10 H2A_10 109.5 . . ?
C1_10 C2_10 H2B_10 109.5 . . ?
H2A_10 C2_10 H2B_10 109.5 . . ?
C1_10 C2_10 H2C_10 109.5 . . ?
H2A_10 C2_10 H2C_10 109.5 . . ?
H2B_10 C2_10 H2C_10 109.5 . . ?
C1_10 C3_10 H3A_10 109.5 . . ?
C1_10 C3_10 H3B_10 109.5 . . ?
H3A_10 C3_10 H3B_10 109.5 . . ?
C1_10 C3_10 H3C_10 109.5 . . ?
H3A_10 C3_10 H3C_10 109.5 . . ?
H3B_10 C3_10 H3C_10 109.5 . . ?
C1_10 C4_10 H4A_10 109.5 . . ?
C1_10 C4_10 H4B_10 109.5 . . ?
H4A_10 C4_10 H4B_10 109.5 . . ?
C1_10 C4_10 H4C_10 109.5 . . ?
H4A_10 C4_10 H4C_10 109.5 . . ?
H4B_10 C4_10 H4C_10 109.5 . . ?
C2_11 C1_11 C4_11 108.3(3) . . ?
C2_11 C1_11 C3_11 108.7(3) . . ?
C4_11 C1_11 C3_11 108.5(3) . . ?
C2_11 C1_11 C5_9 112.2(3) . . ?
C4_11 C1_11 C5_9 109.9(3) . . ?
C3_11 C1_11 C5_9 109.1(3) . . ?
C1_11 C2_11 H2A_11 109.5 . . ?
C1_11 C2_11 H2B_11 109.5 . . ?
H2A_11 C2_11 H2B_11 109.5 . . ?
C1_11 C2_11 H2C_11 109.5 . . ?
H2A_11 C2_11 H2C_11 109.5 . . ?
H2B_11 C2_11 H2C_11 109.5 . . ?
C1_11 C3_11 H3A_11 109.5 . . ?
C1_11 C3_11 H3B_11 109.5 . . ?
H3A_11 C3_11 H3B_11 109.5 . . ?
C1_11 C3_11 H3C_11 109.5 . . ?
H3A_11 C3_11 H3C_11 109.5 . . ?
H3B_11 C3_11 H3C_11 109.5 . . ?
C1_11 C4_11 H4A_11 109.5 . . ?
C1_11 C4_11 H4B_11 109.5 . . ?
H4A_11 C4_11 H4B_11 109.5 . . ?
C1_11 C4_11 H4C_11 109.5 . . ?
H4A_11 C4_11 H4C_11 109.5 . . ?
H4B_11 C4_11 H4C_11 109.5 . . ?
C5_12 C1_12 C2_12 105.5(3) . . ?
C5_12 C1_12 Al3_1 124.9(2) . . ?
C2_12 C1_12 Al3_1 128.2(2) . . ?
C5_12 C1_12 Fe6_12 67.80(17) . . ?
C2_12 C1_12 Fe6_12 68.04(16) . . ?
Al3_1 C1_12 Fe6_12 138.72(15) . . ?
C3_12 C2_12 C1_12 108.8(3) . . ?
C3_12 C2_12 C1_16 123.3(3) . . ?
C1_12 C2_12 C1_16 127.9(3) . . ?
C3_12 C2_12 Fe6_12 69.64(17) . . ?
C1_12 C2_12 Fe6_12 70.84(16) . . ?
C1_16 C2_12 Fe6_12 126.0(2) . . ?
C4_12 C3_12 C2_12 108.5(3) . . ?
C4_12 C3_12 Fe6_12 69.59(18) . . ?
C2_12 C3_12 Fe6_12 69.60(17) . . ?
C4_12 C3_12 H3_12 125.8 . . ?
C2_12 C3_12 H3_12 125.8 . . ?
Fe6_12 C3_12 H3_12 126.6 . . ?
C3_12 C4_12 C5_12 108.0(3) . . ?
C3_12 C4_12 Fe6_12 70.0(2) . . ?
C5_12 C4_12 Fe6_12 69.41(18) . . ?
C3_12 C4_12 H4_12 126.0 . . ?
C5_12 C4_12 H4_12 126.0 . . ?
Fe6_12 C4_12 H4_12 126.2 . . ?
C4_12 C5_12 C1_12 109.3(3) . . ?
C4_12 C5_12 C1_13 122.8(3) . . ?
C1_12 C5_12 C1_13 127.9(3) . . ?
C4_12 C5_12 Fe6_12 69.65(19) . . ?
C1_12 C5_12 Fe6_12 71.21(17) . . ?
C1_13 C5_12 Fe6_12 123.6(2) . . ?
C5_12 Fe6_12 C9_12 137.07(15) . . ?
C5_12 Fe6_12 C4_12 40.94(12) . . ?
C9_12 Fe6_12 C4_12 109.25(16) . . ?
C5_12 Fe6_12 C2_12 68.67(12) . . ?
C9_12 Fe6_12 C2_12 139.66(15) . . ?
C4_12 Fe6_12 C2_12 68.56(13) . . ?
C5_12 Fe6_12 C8_12 176.92(14) . . ?
C9_12 Fe6_12 C8_12 39.92(16) . . ?
C4_12 Fe6_12 C8_12 136.96(15) . . ?
C2_12 Fe6_12 C8_12 113.28(13) . . ?
C5_12 Fe6_12 C3_12 68.40(12) . . ?
C9_12 Fe6_12 C3_12 110.59(15) . . ?
C4_12 Fe6_12 C3_12 40.41(13) . . ?
C2_12 Fe6_12 C3_12 40.76(13) . . ?
C8_12 Fe6_12 C3_12 111.33(14) . . ?
C5_12 Fe6_12 C10_12 110.74(14) . . ?
C9_12 Fe6_12 C10_12 40.62(17) . . ?
C4_12 Fe6_12 C10_12 110.83(16) . . ?
C2_12 Fe6_12 C10_12 179.35(17) . . ?
C8_12 Fe6_12 C10_12 67.31(16) . . ?
C3_12 Fe6_12 C10_12 138.88(17) . . ?
C5_12 Fe6_12 C11_12 112.86(14) . . ?
C9_12 Fe6_12 C11_12 67.91(16) . . ?
C4_12 Fe6_12 C11_12 140.03(16) . . ?
C2_12 Fe6_12 C11_12 140.27(16) . . ?
C8_12 Fe6_12 C11_12 67.35(15) . . ?
C3_12 Fe6_12 C11_12 178.46(15) . . ?
C10_12 Fe6_12 C11_12 40.11(19) . . ?
C5_12 Fe6_12 C7_12 141.97(14) . . ?
C9_12 Fe6_12 C7_12 67.44(16) . . ?
C4_12 Fe6_12 C7_12 176.64(14) . . ?
C2_12 Fe6_12 C7_12 113.45(14) . . ?
C8_12 Fe6_12 C7_12 40.04(16) . . ?
C3_12 Fe6_12 C7_12 139.46(15) . . ?
C10_12 Fe6_12 C7_12 67.17(17) . . ?
C11_12 Fe6_12 C7_12 39.96(17) . . ?
C5_12 Fe6_12 C1_12 40.99(11) . . ?
C9_12 Fe6_12 C1_12 178.05(15) . . ?
C4_12 Fe6_12 C1_12 69.12(13) . . ?
C2_12 Fe6_12 C1_12 41.12(11) . . ?
C8_12 Fe6_12 C1_12 142.02(14) . . ?
C3_12 Fe6_12 C1_12 68.96(12) . . ?
C10_12 Fe6_12 C1_12 138.58(15) . . ?
C11_12 Fe6_12 C1_12 112.55(14) . . ?
C7_12 Fe6_12 C1_12 114.19(13) . . ?
C11_12 C7_12 C8_12 108.2(4) . . ?
C11_12 C7_12 Fe6_12 69.9(2) . . ?
C8_12 C7_12 Fe6_12 69.8(2) . . ?
C11_12 C7_12 H7_12 125.9 . . ?
C8_12 C7_12 H7_12 125.9 . . ?
Fe6_12 C7_12 H7_12 126.0 . . ?
C9_12 C8_12 C7_12 108.6(3) . . ?
C9_12 C8_12 Fe6_12 69.8(2) . . ?
C7_12 C8_12 Fe6_12 70.2(2) . . ?
C9_12 C8_12 H8_12 125.7 . . ?
C7_12 C8_12 H8_12 125.7 . . ?
Fe6_12 C8_12 H8_12 125.9 . . ?
C8_12 C9_12 C10_12 107.4(4) . . ?
C8_12 C9_12 Fe6_12 70.3(2) . . ?
C10_12 C9_12 Fe6_12 69.9(2) . . ?
C8_12 C9_12 H9_12 126.3 . . ?
C10_12 C9_12 H9_12 126.3 . . ?
Fe6_12 C9_12 H9_12 125.1 . . ?
C11_12 C10_12 C9_12 108.0(4) . . ?
C11_12 C10_12 Fe6_12 70.0(2) . . ?
C9_12 C10_12 Fe6_12 69.44(19) . . ?
C11_12 C10_12 H10_12 126.0 . . ?
C9_12 C10_12 H10_12 126.0 . . ?
Fe6_12 C10_12 H10_12 126.1 . . ?
C7_12 C11_12 C10_12 107.9(3) . . ?
C7_12 C11_12 Fe6_12 70.1(2) . . ?
C10_12 C11_12 Fe6_12 69.9(2) . . ?
C7_12 C11_12 H11_12 126.1 . . ?
C10_12 C11_12 H11_12 126.1 . . ?
Fe6_12 C11_12 H11_12 125.5 . . ?
C6_13 C1_13 C2_13 118.4(3) . . ?
C6_13 C1_13 C5_12 121.3(3) . . ?
C2_13 C1_13 C5_12 120.3(3) . . ?
C1_13 C2_13 C3_13 121.7(3) . . ?
C1_13 C2_13 H2_13 119.2 . . ?
C3_13 C2_13 H2_13 119.2 . . ?
C4_13 C3_13 C2_13 117.7(3) . . ?
C4_13 C3_13 C1_14 122.5(3) . . ?
C2_13 C3_13 C1_14 119.8(3) . . ?
C5_13 C4_13 C3_13 122.5(3) . . ?
C5_13 C4_13 H4_13 118.7 . . ?
C3_13 C4_13 H4_13 118.7 . . ?
C4_13 C5_13 C6_13 117.8(3) . . ?
C4_13 C5_13 C1_15 122.3(3) . . ?
C6_13 C5_13 C1_15 119.8(3) . . ?
C1_13 C6_13 C5_13 121.9(3) . . ?
C1_13 C6_13 H6_13 119.1 . . ?
C5_13 C6_13 H6_13 119.1 . . ?
C2_14 C1_14 C3_14 108.5(3) . . ?
C2_14 C1_14 C3_13 110.4(3) . . ?
C3_14 C1_14 C3_13 112.4(3) . . ?
C2_14 C1_14 C4_14 109.7(3) . . ?
C3_14 C1_14 C4_14 107.2(3) . . ?
C3_13 C1_14 C4_14 108.6(3) . . ?
C1_14 C2_14 H2A_14 109.5 . . ?
C1_14 C2_14 H2B_14 109.5 . . ?
H2A_14 C2_14 H2B_14 109.5 . . ?
C1_14 C2_14 H2C_14 109.5 . . ?
H2A_14 C2_14 H2C_14 109.5 . . ?
H2B_14 C2_14 H2C_14 109.5 . . ?
C1_14 C3_14 H3A_14 109.5 . . ?
C1_14 C3_14 H3B_14 109.5 . . ?
H3A_14 C3_14 H3B_14 109.5 . . ?
C1_14 C3_14 H3C_14 109.5 . . ?
H3A_14 C3_14 H3C_14 109.5 . . ?
H3B_14 C3_14 H3C_14 109.5 . . ?
C1_14 C4_14 H4A_14 109.5 . . ?
C1_14 C4_14 H4B_14 109.5 . . ?
H4A_14 C4_14 H4B_14 109.5 . . ?
C1_14 C4_14 H4C_14 109.5 . . ?
H4A_14 C4_14 H4C_14 109.5 . . ?
H4B_14 C4_14 H4C_14 109.5 . . ?
C4_15 C1_15 C2_15 109.0(3) . . ?
C4_15 C1_15 C3_15 108.4(3) . . ?
C2_15 C1_15 C3_15 108.1(3) . . ?
C4_15 C1_15 C5_13 108.6(2) . . ?
C2_15 C1_15 C5_13 110.3(3) . . ?
C3_15 C1_15 C5_13 112.4(3) . . ?
C1_15 C2_15 H2A_15 109.5 . . ?
C1_15 C2_15 H2B_15 109.5 . . ?
H2A_15 C2_15 H2B_15 109.5 . . ?
C1_15 C2_15 H2C_15 109.5 . . ?
H2A_15 C2_15 H2C_15 109.5 . . ?
H2B_15 C2_15 H2C_15 109.5 . . ?
C1_15 C3_15 H3A_15 109.5 . . ?
C1_15 C3_15 H3B_15 109.5 . . ?
H3A_15 C3_15 H3B_15 109.5 . . ?
C1_15 C3_15 H3C_15 109.5 . . ?
H3A_15 C3_15 H3C_15 109.5 . . ?
H3B_15 C3_15 H3C_15 109.5 . . ?
C1_15 C4_15 H4A_15 109.5 . . ?
C1_15 C4_15 H4B_15 109.5 . . ?
H4A_15 C4_15 H4B_15 109.5 . . ?
C1_15 C4_15 H4C_15 109.5 . . ?
H4A_15 C4_15 H4C_15 109.5 . . ?
H4B_15 C4_15 H4C_15 109.5 . . ?
C2_16 C1_16 C6_16 119.2(3) . . ?
C2_16 C1_16 C2_12 121.7(3) . . ?
C6_16 C1_16 C2_12 119.0(3) . . ?
C1_16 C2_16 C3_16 121.5(3) . . ?
C1_16 C2_16 H2_16 119.2 . . ?
C3_16 C2_16 H2_16 119.2 . . ?
C4_16 C3_16 C2_16 117.0(4) . . ?
C4_16 C3_16 C1_17 120.1(3) . . ?
C2_16 C3_16 C1_17 122.9(3) . . ?
C5_16 C4_16 C3_16 123.4(3) . . ?
C5_16 C4_16 H4_16 118.3 . . ?
C3_16 C4_16 H4_16 118.3 . . ?
C4_16 C5_16 C6_16 117.3(3) . . ?
C4_16 C5_16 C1_118 121.1(3) . . ?
C6_16 C5_16 C1_118 121.5(4) . . ?
C4_16 C5_16 C1_18 121.1(3) . . ?
C6_16 C5_16 C1_18 121.5(4) . . ?
C5_16 C6_16 C1_16 121.4(4) . . ?
C5_16 C6_16 H6_16 119.3 . . ?
C1_16 C6_16 H6_16 119.3 . . ?
C3_16 C1_17 C3_17 112.3(3) . . ?
C3_16 C1_17 C4_17 109.1(3) . . ?
C3_17 C1_17 C4_17 108.7(4) . . ?
C3_16 C1_17 C2_17 109.9(4) . . ?
C3_17 C1_17 C2_17 107.6(4) . . ?
C4_17 C1_17 C2_17 109.1(4) . . ?
C1_17 C2_17 H2A_17 109.5 . . ?
C1_17 C2_17 H2B_17 109.5 . . ?
H2A_17 C2_17 H2B_17 109.5 . . ?
C1_17 C2_17 H2C_17 109.5 . . ?
H2A_17 C2_17 H2C_17 109.5 . . ?
H2B_17 C2_17 H2C_17 109.5 . . ?
C1_17 C3_17 H3A_17 109.5 . . ?
C1_17 C3_17 H3B_17 109.5 . . ?
H3A_17 C3_17 H3B_17 109.5 . . ?
C1_17 C3_17 H3C_17 109.5 . . ?
H3A_17 C3_17 H3C_17 109.5 . . ?
H3B_17 C3_17 H3C_17 109.5 . . ?
C1_17 C4_17 H4A_17 109.5 . . ?
C1_17 C4_17 H4B_17 109.5 . . ?
H4A_17 C4_17 H4B_17 109.5 . . ?
C1_17 C4_17 H4C_17 109.5 . . ?
H4A_17 C4_17 H4C_17 109.5 . . ?
H4B_17 C4_17 H4C_17 109.5 . . ?
C3_18 C1_18 C4_18 118.8(9) . . ?
C3_18 C1_18 C5_16 113.8(5) . . ?
C4_18 C1_18 C5_16 107.4(7) . . ?
C3_18 C1_18 C2_18 108.2(7) . . ?
C4_18 C1_18 C2_18 103.9(7) . . ?
C5_16 C1_18 C2_18 103.1(4) . . ?
C1_18 C2_18 H2A_18 109.5 . . ?
C1_18 C2_18 H2B_18 109.5 . . ?
H2A_18 C2_18 H2B_18 109.5 . . ?
C1_18 C2_18 H2C_18 109.5 . . ?
H2A_18 C2_18 H2C_18 109.5 . . ?
H2B_18 C2_18 H2C_18 109.5 . . ?
C1_18 C3_18 H3A_18 109.5 . . ?
C1_18 C3_18 H3B_18 109.5 . . ?
H3A_18 C3_18 H3B_18 109.5 . . ?
C1_18 C3_18 H3C_18 109.5 . . ?
H3A_18 C3_18 H3C_18 109.5 . . ?
H3B_18 C3_18 H3C_18 109.5 . . ?
C1_18 C4_18 H4A_18 109.5 . . ?
C1_18 C4_18 H4B_18 109.5 . . ?
H4A_18 C4_18 H4B_18 109.5 . . ?
C1_18 C4_18 H4C_18 109.5 . . ?
H4A_18 C4_18 H4C_18 109.5 . . ?
H4B_18 C4_18 H4C_18 109.5 . . ?
C2_118 C1_118 C4_118 116.9(8) . . ?
C2_118 C1_118 C5_16 114.4(5) . . ?
C4_118 C1_118 C5_16 117.7(9) . . ?
C2_118 C1_118 C3_118 97.4(7) . . ?
C4_118 C1_118 C3_118 97.2(10) . . ?
C5_16 C1_118 C3_118 108.9(4) . . ?
C1_118 C2_118 H2A_118 109.5 . . ?
C1_118 C2_118 H2B_118 109.5 . . ?
H2A_118 C2_118 H2B_118 109.5 . . ?
C1_118 C2_118 H2C_118 109.5 . . ?
H2A_118 C2_118 H2C_118 109.5 . . ?
H2B_118 C2_118 H2C_118 109.5 . . ?
C1_118 C3_118 H3A_118 109.5 . . ?
C1_118 C3_118 H3B_118 109.5 . . ?
H3A_118 C3_118 H3B_118 109.5 . . ?
C1_118 C3_118 H3C_118 109.5 . . ?
H3A_118 C3_118 H3C_118 109.5 . . ?
H3B_118 C3_118 H3C_118 109.5 . . ?
C1_118 C4_118 H4A_118 109.5 . . ?
C1_118 C4_118 H4B_118 109.5 . . ?
H4A_118 C4_118 H4B_118 109.5 . . ?
C1_118 C4_118 H4C_118 109.5 . . ?
H4A_118 C4_118 H4C_118 109.5 . . ?
H4B_118 C4_118 H4C_118 109.5 . . ?

_refine_diff_density_max         1.407
_refine_diff_density_min         -1.761
_refine_diff_density_rms         0.073

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_test1
_database_code_depnum_ccdc_archive 'CCDC 2166954'
loop_
_audit_author_name
_audit_author_address
'Debabrata Dhara'
; Institut fuer Anorganische Chemie    Universitaet Wuerzburg    Am Hubland    
Germany
;
_audit_update_record             
;
2022-04-17 deposited with the CCDC.	2022-08-01 downloaded from the CCDC.
;

_audit_creation_method           'CIF-fill 1.2x (K.Radacki, 2005-21)'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C96 H136 Al2 Fe2 N4'
_chemical_formula_sum            'C96 H136 Al2 Fe2 N4'
_chemical_formula_weight         1511.74

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.996(8)
_cell_length_b                   29.021(14)
_cell_length_c                   19.433(10)
_cell_angle_alpha                90
_cell_angle_beta                 91.562(13)
_cell_angle_gamma                90
_cell_volume                     9018(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9960
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      25.35
_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of 
cold nitrogen (Oxford Cryostream 700).
;

_diffrn_ambient_environment      N~2~
_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.113
_exptl_crystal_F_000             3272
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.525
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.234
_exptl_absorpt_coefficient_mu    0.386
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5802
_exptl_absorpt_correction_T_max  0.6565
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'Nonius FR-591'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 CCD
_diffrn_detector_type            Apex2
_diffrn_detector_area_resol_mean 4.166
_diffrn_reflns_number            111641
_diffrn_reflns_av_unetI/netI     0.0838
_diffrn_reflns_av_R_equivalents  0.1216
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.261
_diffrn_reflns_theta_max         25.382
_diffrn_reflns_theta_full        25.382
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             16515
_reflns_number_gt                12605
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'BIS 2011.8 / APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger. The structure has disordered arometic 
moiety thus necessary restraints and constraints are applied to all these 
disordered atom. More specifically, the similarity restraint SIMU and the 
rigid bond restraint RIGU have been applied assuming that the atoms in these 
moieties move similarly both in direction and magnitude. 'Flat' has been used 
to make the disorder arometic ring planer.The same distances restraint SAME 
has been used to make the similar geometry of all disordered residues within 
their own class.Dfix has been used to fix the bond lenth between Al2_11 and H1_11.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0479P)²+14.0878P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16515
_refine_ls_number_parameters     1106
_refine_ls_number_restraints     1141
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0590
_refine_ls_wR_factor_ref         0.1596
_refine_ls_wR_factor_gt          0.1457
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1_1 C 0.5071(9) 0.5801(6) 0.8683(12) 0.0178(12) Uani 0.571(6) 1 d D U P A 1
C2_1 C 0.4507(6) 0.6166(4) 0.8725(5) 0.0188(14) Uani 0.571(6) 1 d D U P A 1
H2_1 H 0.466949 0.643395 0.897534 0.023 Uiso 0.571(6) 1 calc R U P A 1
C3_1 C 0.3716(5) 0.6151(3) 0.8413(4) 0.0217(13) Uani 0.571(6) 1 d D U P A 1
C4_1 C 0.3490(7) 0.5760(3) 0.8043(4) 0.0198(14) Uani 0.571(6) 1 d D U P A 1
H4_1 H 0.294926 0.574118 0.783121 0.024 Uiso 0.571(6) 1 calc R U P A 1
C5_1 C 0.4050(8) 0.5389(5) 0.7977(10) 0.0192(11) Uani 0.571(6) 1 d D U P A 1
C6_1 C 0.4850(9) 0.5429(6) 0.8256(12) 0.0182(12) Uani 0.571(6) 1 d D U P A 1
H6_1 H 0.525573 0.520098 0.815690 0.022 Uiso 0.571(6) 1 calc R U P A 1
C7_1 C 0.3712(9) 0.4951(4) 0.7619(8) 0.0239(12) Uani 0.571(6) 1 d D U P A 1
C8_1 C 0.3105(8) 0.5087(6) 0.7036(7) 0.032(3) Uani 0.571(6) 1 d D U P A 1
H8A_1 H 0.338419 0.529781 0.672188 0.048 Uiso 0.571(6) 1 calc R U P A 1
H8B_1 H 0.261772 0.524042 0.722725 0.048 Uiso 0.571(6) 1 calc R U P A 1
H8C_1 H 0.292385 0.481057 0.678394 0.048 Uiso 0.571(6) 1 calc R U P A 1
C9_1 C 0.3242(8) 0.4665(6) 0.8154(8) 0.033(3) Uani 0.571(6) 1 d D U P A 1
H9A_1 H 0.275555 0.483927 0.830669 0.049 Uiso 0.571(6) 1 calc R U P A 1
H9B_1 H 0.361609 0.460116 0.855038 0.049 Uiso 0.571(6) 1 calc R U P A 1
H9C_1 H 0.305532 0.437429 0.794578 0.049 Uiso 0.571(6) 1 calc R U P A 1
C10_1 C 0.4438(11) 0.4663(6) 0.7344(9) 0.031(3) Uani 0.571(6) 1 d D U P A 1
H10A_1 H 0.421419 0.439111 0.710313 0.046 Uiso 0.571(6) 1 calc R U P A 1
H10B_1 H 0.480370 0.456421 0.772960 0.046 Uiso 0.571(6) 1 calc R U P A 1
H10C_1 H 0.475966 0.484944 0.702473 0.046 Uiso 0.571(6) 1 calc R U P A 1
C11_1 C 0.3100(4) 0.6556(2) 0.8472(4) 0.0289(13) Uani 0.571(6) 1 d D U P A 1
C12_1 C 0.2366(5) 0.6400(3) 0.8911(5) 0.0410(18) Uani 0.571(6) 1 d D U P A 1
H12A_1 H 0.195966 0.665173 0.894167 0.061 Uiso 0.571(6) 1 calc R U P A 1
H12B_1 H 0.257521 0.631914 0.937375 0.061 Uiso 0.571(6) 1 calc R U P A 1
H12C_1 H 0.209574 0.613124 0.869681 0.061 Uiso 0.571(6) 1 calc R U P A 1
C13_1 C 0.2772(4) 0.6696(2) 0.7752(4) 0.0435(18) Uani 0.571(6) 1 d D U P A 1
H13A_1 H 0.324330 0.677933 0.746586 0.065 Uiso 0.571(6) 1 calc R U P A 1
H13B_1 H 0.239541 0.696053 0.779060 0.065 Uiso 0.571(6) 1 calc R U P A 1
H13C_1 H 0.246680 0.643695 0.754055 0.065 Uiso 0.571(6) 1 calc R U P A 1
C14_1 C 0.3505(8) 0.6975(3) 0.8824(6) 0.035(2) Uani 0.571(6) 1 d D U P A 1
H14A_1 H 0.399561 0.706987 0.856830 0.053 Uiso 0.571(6) 1 calc R U P A 1
H14B_1 H 0.367743 0.689355 0.929623 0.053 Uiso 0.571(6) 1 calc R U P A 1
H14C_1 H 0.310135 0.722839 0.883226 0.053 Uiso 0.571(6) 1 calc R U P A 1
C1_111 C 0.5079(12) 0.5799(9) 0.8665(16) 0.0182(14) Uani 0.429(6) 1 d D U P A 2
C2_111 C 0.4805(12) 0.5439(8) 0.8239(15) 0.0185(15) Uani 0.429(6) 1 d D U P A 2
H2_111 H 0.519446 0.520911 0.811402 0.022 Uiso 0.429(6) 1 calc R U P A 2
C3_111 C 0.3985(11) 0.5404(6) 0.7991(14) 0.0196(13) Uani 0.429(6) 1 d D U P A 2
C4_111 C 0.3429(9) 0.5750(5) 0.8204(6) 0.0207(16) Uani 0.429(6) 1 d D U P A 2
H4_111 H 0.285754 0.572880 0.806116 0.025 Uiso 0.429(6) 1 calc R U P A 2
C5_111 C 0.3678(7) 0.6122(4) 0.8614(5) 0.0216(14) Uani 0.429(6) 1 d D U P A 2
C6_111 C 0.4501(8) 0.6130(6) 0.8867(7) 0.0187(16) Uani 0.429(6) 1 d D U P A 2
H6_111 H 0.467249 0.636426 0.918263 0.022 Uiso 0.429(6) 1 calc R U P A 2
C7_111 C 0.3056(5) 0.6497(3) 0.8831(5) 0.0266(15) Uani 0.429(6) 1 d D U P A 2
C8_111 C 0.2179(5) 0.6418(4) 0.8538(6) 0.037(2) Uani 0.429(6) 1 d D U P A 2
H8A_111 H 0.219639 0.639451 0.803551 0.056 Uiso 0.429(6) 1 calc R U P A 2
H8B_111 H 0.181925 0.667622 0.866336 0.056 Uiso 0.429(6) 1 calc R U P A 2
H8C_111 H 0.195427 0.613127 0.872575 0.056 Uiso 0.429(6) 1 calc R U P A 2
C9_111 C 0.3366(10) 0.6968(4) 0.8594(7) 0.032(3) Uani 0.429(6) 1 d D U P A 2
H9A_111 H 0.343136 0.696392 0.809415 0.048 Uiso 0.429(6) 1 calc R U P A 2
H9B_111 H 0.390540 0.703629 0.882198 0.048 Uiso 0.429(6) 1 calc R U P A 2
H9C_111 H 0.295846 0.720499 0.871375 0.048 Uiso 0.429(6) 1 calc R U P A 2
C10_111 C 0.2995(5) 0.6488(3) 0.9626(4) 0.032(2) Uani 0.429(6) 1 d D U P A 2
H10A_111 H 0.261681 0.673264 0.977255 0.048 Uiso 0.429(6) 1 calc R U P A 2
H10B_111 H 0.355161 0.653787 0.983702 0.048 Uiso 0.429(6) 1 calc R U P A 2
H10C_111 H 0.277949 0.618855 0.977105 0.048 Uiso 0.429(6) 1 calc R U P A 2
C11_111 C 0.3711(12) 0.4951(6) 0.7644(10) 0.0239(15) Uani 0.429(6) 1 d D U P A
2
C12_111 C 0.2969(11) 0.5007(7) 0.7139(10) 0.029(3) Uani 0.429(6) 1 d D U P A 2
H12A_111 H 0.310998 0.523100 0.678361 0.043 Uiso 0.429(6) 1 calc R U P A 2
H12B_111 H 0.248162 0.511551 0.738685 0.043 Uiso 0.429(6) 1 calc R U P A 2
H12C_111 H 0.283962 0.470904 0.692274 0.043 Uiso 0.429(6) 1 calc R U P A 2
C13_111 C 0.3450(11) 0.4611(8) 0.8214(11) 0.031(3) Uani 0.429(6) 1 d D U P A 2
H13A_111 H 0.327422 0.431870 0.800458 0.046 Uiso 0.429(6) 1 calc R U P A 2
H13B_111 H 0.298575 0.474312 0.846726 0.046 Uiso 0.429(6) 1 calc R U P A 2
H13C_111 H 0.392654 0.455733 0.853212 0.046 Uiso 0.429(6) 1 calc R U P A 2
C14_111 C 0.4413(14) 0.4724(8) 0.7237(12) 0.027(3) Uani 0.429(6) 1 d D U P A 2
H14A_111 H 0.418381 0.446504 0.696822 0.040 Uiso 0.429(6) 1 calc R U P A 2
H14B_111 H 0.484944 0.461052 0.755848 0.040 Uiso 0.429(6) 1 calc R U P A 2
H14C_111 H 0.465411 0.495052 0.692596 0.040 Uiso 0.429(6) 1 calc R U P A 2
C1_2 C 0.64184(18) 0.43658(10) 0.62786(16) 0.0166(6) Uani 1 1 d D . . . .
C2_2 C 0.70114(18) 0.42057(10) 0.67663(15) 0.0174(6) Uani 1 1 d D . . . .
H2_2 H 0.750570 0.437983 0.685448 0.021 Uiso 1 1 calc R U . . .
C3_2 C 0.68908(18) 0.37985(10) 0.71222(16) 0.0186(7) Uani 1 1 d D . . . .
C4_2 C 0.61482(19) 0.35539(10) 0.69964(16) 0.0189(7) Uani 1 1 d D . . . .
H4_2 H 0.605971 0.327486 0.723941 0.023 Uiso 1 1 calc R U . . .
C5_2 C 0.55347(18) 0.37054(10) 0.65271(16) 0.0169(6) Uani 1 1 d D . . . .
C6_2 C 0.56790(18) 0.41146(10) 0.61773(16) 0.0169(6) Uani 1 1 d D . . . .
H6_2 H 0.526392 0.422665 0.586084 0.020 Uiso 1 1 calc R U . . .
C7_2 C 0.47476(19) 0.34089(10) 0.63949(17) 0.0212(7) Uani 1 1 d D . . . .
C8_2 C 0.4108(2) 0.36426(11) 0.59110(18) 0.0262(8) Uani 1 1 d D . . . .
H8A_2 H 0.435929 0.369682 0.546377 0.039 Uiso 1 1 calc R U . . .
H8B_2 H 0.393851 0.393751 0.610940 0.039 Uiso 1 1 calc R U . . .
H8C_2 H 0.361730 0.344335 0.584977 0.039 Uiso 1 1 calc R U . . .
C9_2 C 0.5006(2) 0.29516(11) 0.6076(2) 0.0304(8) Uani 1 1 d D . . . .
H9A_2 H 0.451501 0.275149 0.602289 0.046 Uiso 1 1 calc R U . . .
H9B_2 H 0.542535 0.280145 0.637724 0.046 Uiso 1 1 calc R U . . .
H9C_2 H 0.524336 0.300827 0.562457 0.046 Uiso 1 1 calc R U . . .
C10_2 C 0.4317(2) 0.33064(12) 0.70795(19) 0.0313(8) Uani 1 1 d D . . . .
H10A_2 H 0.381576 0.311968 0.698858 0.047 Uiso 1 1 calc R U . . .
H10B_2 H 0.415849 0.359694 0.729735 0.047 Uiso 1 1 calc R U . . .
H10C_2 H 0.470387 0.313751 0.738724 0.047 Uiso 1 1 calc R U . . .
C11_2 C 0.7562(2) 0.35967(10) 0.76166(17) 0.0223(7) Uani 1 1 d D . . . .
C12_2 C 0.7188(2) 0.34968(12) 0.83182(17) 0.0276(8) Uani 1 1 d D . . . .
H12A_2 H 0.671699 0.328296 0.825916 0.041 Uiso 1 1 calc R U . . .
H12B_2 H 0.699088 0.378504 0.852062 0.041 Uiso 1 1 calc R U . . .
H12C_2 H 0.761563 0.335840 0.862385 0.041 Uiso 1 1 calc R U . . .
C13_2 C 0.7887(2) 0.31448(12) 0.7310(2) 0.0336(9) Uani 1 1 d D . . . .
H13A_2 H 0.742124 0.292876 0.724339 0.050 Uiso 1 1 calc R U . . .
H13B_2 H 0.830765 0.300953 0.762609 0.050 Uiso 1 1 calc R U . . .
H13C_2 H 0.814000 0.320801 0.686648 0.050 Uiso 1 1 calc R U . . .
C14_2 C 0.8302(2) 0.39252(12) 0.77246(19) 0.0308(8) Uani 1 1 d D . . . .
H14A_2 H 0.857636 0.397382 0.728562 0.046 Uiso 1 1 calc R U . . .
H14B_2 H 0.870284 0.379123 0.805854 0.046 Uiso 1 1 calc R U . . .
H14C_2 H 0.810125 0.422091 0.789882 0.046 Uiso 1 1 calc R U . . .
C1_3 C 0.82188(18) 0.58425(10) 0.93743(15) 0.0177(6) Uani 1 1 d D . . . .
C2_3 C 0.86073(18) 0.61464(10) 0.98376(16) 0.0182(7) Uani 1 1 d D . . . .
H2_3 H 0.827063 0.634091 1.010899 0.022 Uiso 1 1 calc R U . . .
C3_3 C 0.94710(19) 0.61733(10) 0.99141(16) 0.0184(7) Uani 1 1 d D . . . .
C4_3 C 0.99492(19) 0.58838(10) 0.95116(16) 0.0198(7) Uani 1 1 d D . . . .
H4_3 H 1.054130 0.589782 0.955898 0.024 Uiso 1 1 calc R U . . .
C5_3 C 0.95888(18) 0.55718(10) 0.90382(16) 0.0185(7) Uani 1 1 d D . . . .
C6_3 C 0.87178(19) 0.55613(10) 0.89731(16) 0.0196(7) Uani 1 1 d D . . . .
H6_3 H 0.845926 0.535810 0.864840 0.024 Uiso 1 1 calc R U . . .
C7_3 C 1.01371(19) 0.52542(11) 0.86097(17) 0.0224(7) Uani 1 1 d D . . . .
C8_3 C 0.9677(2) 0.48147(12) 0.8396(2) 0.0344(9) Uani 1 1 d D . . . .
H8A_3 H 0.920100 0.489280 0.808993 0.052 Uiso 1 1 calc R U . . .
H8B_3 H 0.947588 0.465801 0.880609 0.052 Uiso 1 1 calc R U . . .
H8C_3 H 1.005937 0.461084 0.815381 0.052 Uiso 1 1 calc R U . . .
C9_3 C 1.0381(3) 0.55119(14) 0.7956(2) 0.0399(10) Uani 1 1 d D . . . .
H9A_3 H 1.074193 0.531522 0.768177 0.060 Uiso 1 1 calc R U . . .
H9B_3 H 1.068089 0.579494 0.808342 0.060 Uiso 1 1 calc R U . . .
H9C_3 H 0.987476 0.559009 0.768506 0.060 Uiso 1 1 calc R U . . .
C10_3 C 1.0931(2) 0.51087(14) 0.9020(2) 0.0378(9) Uani 1 1 d D . . . .
H10A_3 H 1.124561 0.488586 0.875030 0.057 Uiso 1 1 calc R U . . .
H10B_3 H 1.077255 0.496725 0.945516 0.057 Uiso 1 1 calc R U . . .
H10C_3 H 1.127897 0.538035 0.911448 0.057 Uiso 1 1 calc R U . . .
C11_3 C 0.9855(2) 0.65225(10) 1.04233(17) 0.0230(7) Uani 1 1 d D . . . .
C12_3 C 1.0809(2) 0.64757(12) 1.0486(2) 0.0312(8) Uani 1 1 d D . . . .
H12A_3 H 1.105314 0.653603 1.003811 0.047 Uiso 1 1 calc R U . . .
H12B_3 H 1.095415 0.616276 1.063657 0.047 Uiso 1 1 calc R U . . .
H12C_3 H 1.102872 0.669836 1.082436 0.047 Uiso 1 1 calc R U . . .
C13_3 C 0.9495(2) 0.64510(12) 1.11357(18) 0.0301(8) Uani 1 1 d D . . . .
H13A_3 H 0.888700 0.649366 1.110937 0.045 Uiso 1 1 calc R U . . .
H13B_3 H 0.974289 0.667517 1.145829 0.045 Uiso 1 1 calc R U . . .
H13C_3 H 0.962350 0.613816 1.129631 0.045 Uiso 1 1 calc R U . . .
C14_3 C 0.9647(3) 0.70109(11) 1.0171(2) 0.0396(10) Uani 1 1 d D . . . .
H14A_3 H 0.986672 0.705524 0.971012 0.059 Uiso 1 1 calc R U . . .
H14B_3 H 0.990212 0.723632 1.048823 0.059 Uiso 1 1 calc R U . . .
H14C_3 H 0.903886 0.705336 1.015429 0.059 Uiso 1 1 calc R U . . .
C1_4 C 0.75560(18) 0.58355(10) 0.50850(15) 0.0154(6) Uani 1 1 d D . . . .
C2_4 C 0.80196(18) 0.58517(10) 0.44866(16) 0.0190(7) Uani 1 1 d D . . . .
H2_4 H 0.809737 0.557664 0.423116 0.023 Uiso 1 1 calc R U . . .
C3_4 C 0.83706(19) 0.62600(10) 0.42545(16) 0.0194(7) Uani 1 1 d D . . . .
C4_4 C 0.82253(19) 0.66589(10) 0.46342(16) 0.0191(7) Uani 1 1 d D . . . .
H4_4 H 0.845054 0.694226 0.447957 0.023 Uiso 1 1 calc R U . . .
C5_4 C 0.77622(18) 0.66575(10) 0.52318(16) 0.0166(6) Uani 1 1 d D . . . .
C6_4 C 0.74388(18) 0.62391(9) 0.54561(15) 0.0144(6) Uani 1 1 d D . . . .
H6_4 H 0.713385 0.622959 0.586859 0.017 Uiso 1 1 calc R U . . .
C7_4 C 0.7591(2) 0.71173(10) 0.55944(17) 0.0215(7) Uani 1 1 d D . . . .
C8_4 C 0.6995(2) 0.74008(12) 0.51287(19) 0.0349(9) Uani 1 1 d D . . . .
H8A_4 H 0.723987 0.743906 0.467550 0.052 Uiso 1 1 calc R U . . .
H8B_4 H 0.690664 0.770418 0.533604 0.052 Uiso 1 1 calc R U . . .
H8C_4 H 0.645794 0.724020 0.507749 0.052 Uiso 1 1 calc R U . . .
C9_4 C 0.8413(2) 0.73778(12) 0.5717(2) 0.0359(9) Uani 1 1 d D . . . .
H9A_4 H 0.867459 0.743484 0.527503 0.054 Uiso 1 1 calc R U . . .
H9B_4 H 0.878962 0.719305 0.601168 0.054 Uiso 1 1 calc R U . . .
H9C_4 H 0.829989 0.767239 0.594285 0.054 Uiso 1 1 calc R U . . .
C10_4 C 0.7174(2) 0.70521(11) 0.62848(18) 0.0306(8) Uani 1 1 d D . . . .
H10A_4 H 0.663046 0.690165 0.621083 0.046 Uiso 1 1 calc R U . . .
H10B_4 H 0.709329 0.735307 0.650170 0.046 Uiso 1 1 calc R U . . .
H10C_4 H 0.753068 0.685955 0.658532 0.046 Uiso 1 1 calc R U . . .
C11_4 C 0.8892(2) 0.62871(11) 0.36007(18) 0.0273(8) Uani 1 1 d D . . . .
C12_4 C 0.9730(2) 0.65265(14) 0.3767(2) 0.0446(11) Uani 1 1 d D . . . .
H12A_4 H 1.005360 0.654951 0.334732 0.067 Uiso 1 1 calc R U . . .
H12B_4 H 1.004555 0.634649 0.411280 0.067 Uiso 1 1 calc R U . . .
H12C_4 H 0.962580 0.683601 0.394700 0.067 Uiso 1 1 calc R U . . .
C13_4 C 0.8410(3) 0.65692(15) 0.3056(2) 0.0471(11) Uani 1 1 d D . . . .
H13A_4 H 0.873996 0.659150 0.264010 0.071 Uiso 1 1 calc R U . . .
H13B_4 H 0.830515 0.687896 0.323523 0.071 Uiso 1 1 calc R U . . .
H13C_4 H 0.787550 0.641782 0.294462 0.071 Uiso 1 1 calc R U . . .
C14_4 C 0.9086(3) 0.58124(13) 0.3308(2) 0.0441(11) Uani 1 1 d D . . . .
H14A_4 H 0.856450 0.566305 0.315365 0.066 Uiso 1 1 calc R U . . .
H14B_4 H 0.936180 0.562361 0.366581 0.066 Uiso 1 1 calc R U . . .
H14C_4 H 0.945641 0.584545 0.291801 0.066 Uiso 1 1 calc R U . . .
C1_5 C 0.8766(2) 0.47419(11) 0.48604(17) 0.0223(7) Uani 1 1 d . . . . .
H1_5 H 0.911155 0.500647 0.482385 0.027 Uiso 1 1 calc R U . . .
C2_5 C 0.8255(2) 0.45506(11) 0.43204(18) 0.0250(7) Uani 1 1 d . . . . .
H2_5 H 0.819707 0.466339 0.386268 0.030 Uiso 1 1 calc R U . . .
C3_5 C 0.7849(2) 0.41586(11) 0.45969(19) 0.0296(8) Uani 1 1 d . . . . .
H3_5 H 0.746928 0.396167 0.435387 0.036 Uiso 1 1 calc R U . . .
C4_5 C 0.8107(2) 0.41124(11) 0.5297(2) 0.0321(9) Uani 1 1 d . . . . .
H4_5 H 0.793055 0.387970 0.560453 0.038 Uiso 1 1 calc R U . . .
C5_5 C 0.8673(2) 0.44740(11) 0.54565(18) 0.0270(8) Uani 1 1 d . . . . .
H5_5 H 0.894313 0.452654 0.589075 0.032 Uiso 1 1 calc R U . . .
C1_6 C 0.71518(17) 0.51592(9) 0.59400(15) 0.0138(6) Uani 1 1 d . . . . .
C2_6 C 0.71341(18) 0.54009(10) 0.52843(15) 0.0141(6) Uani 1 1 d . . . . .
C3_6 C 0.66002(19) 0.51655(10) 0.47981(16) 0.0174(6) Uani 1 1 d . . . . .
H3_6 H 0.649011 0.525383 0.433372 0.021 Uiso 1 1 calc R U . . .
C4_6 C 0.62654(19) 0.47770(10) 0.51343(16) 0.0174(6) Uani 1 1 d . . . . .
H4_6 H 0.588309 0.456141 0.493506 0.021 Uiso 1 1 calc R U . . .
C5_6 C 0.65983(18) 0.47636(9) 0.58216(15) 0.0146(6) Uani 1 1 d . . . . .
C1_7 C 0.7314(2) 0.46968(11) 0.9385(2) 0.0315(8) Uani 1 1 d . . . . .
H1_7 H 0.789126 0.470171 0.928070 0.038 Uiso 1 1 calc R U . . .
C2_7 C 0.6634(2) 0.46588(11) 0.88967(19) 0.0294(8) Uani 1 1 d . . . . .
H2_7 H 0.667629 0.463492 0.841125 0.035 Uiso 1 1 calc R U . . .
C3_7 C 0.5883(2) 0.46630(10) 0.92704(18) 0.0257(8) Uani 1 1 d . . . . .
H3_7 H 0.533189 0.463975 0.907840 0.031 Uiso 1 1 calc R U . . .
C4_7 C 0.6098(2) 0.47079(11) 0.99778(18) 0.0250(7) Uani 1 1 d . . . . .
H4_7 H 0.571645 0.472337 1.034334 0.030 Uiso 1 1 calc R U . . .
C5_7 C 0.6982(2) 0.47260(11) 1.00464(19) 0.0295(8) Uani 1 1 d . . . . .
H5_7 H 0.729535 0.475301 1.046665 0.035 Uiso 1 1 calc R U . . .
C1_8 C 0.67214(18) 0.58006(10) 0.87575(16) 0.0168(6) Uani 1 1 d . . . . .
C2_8 C 0.58953(19) 0.58104(10) 0.90437(16) 0.0183(7) Uani 1 1 d . . . . .
C3_8 C 0.5970(2) 0.58405(10) 0.97831(16) 0.0208(7) Uani 1 1 d . . . . .
H3_8 H 0.551982 0.585211 1.009195 0.025 Uiso 1 1 calc R U . . .
C4_8 C 0.6823(2) 0.58498(11) 0.99657(17) 0.0220(7) Uani 1 1 d . . . . .
H4_8 H 0.705091 0.586855 1.042145 0.026 Uiso 1 1 calc R U . . .
C5_8 C 0.72925(19) 0.58264(10) 0.93541(16) 0.0190(7) Uani 1 1 d . . . . .
C1_9 C 0.59991(19) 0.62595(10) 0.73810(16) 0.0187(7) Uani 1 1 d . . . . .
N2_9 N 0.54770(16) 0.61881(9) 0.68280(14) 0.0227(6) Uani 1 1 d . . . . .
C3_9 C 0.4976(2) 0.65688(12) 0.66875(19) 0.0284(8) Uani 1 1 d . . . . .
C4_9 C 0.5186(2) 0.68912(12) 0.71620(19) 0.0279(8) Uani 1 1 d . . . . .
N5_9 N 0.58084(16) 0.66935(9) 0.75840(14) 0.0214(6) Uani 1 1 d . . . . .
C6_9 C 0.6171(2) 0.69196(11) 0.81944(19) 0.0276(8) Uani 1 1 d . . . . .
H6A_9 H 0.652664 0.717568 0.805286 0.041 Uiso 1 1 calc R U . . .
H6B_9 H 0.650714 0.669710 0.846121 0.041 Uiso 1 1 calc R U . . .
H6C_9 H 0.572135 0.703781 0.847832 0.041 Uiso 1 1 calc R U . . .
C7_9 C 0.4899(2) 0.73764(12) 0.7253(2) 0.0398(10) Uani 1 1 d . . . . .
H7A_9 H 0.535453 0.758829 0.714741 0.060 Uiso 1 1 calc R U . . .
H7B_9 H 0.473364 0.742268 0.773014 0.060 Uiso 1 1 calc R U . . .
H7C_9 H 0.441897 0.743650 0.694158 0.060 Uiso 1 1 calc R U . . .
C8_9 C 0.4355(3) 0.65788(15) 0.6102(2) 0.0451(10) Uani 1 1 d . . . . .
H8A_9 H 0.464146 0.652521 0.567025 0.068 Uiso 1 1 calc R U . . .
H8B_9 H 0.407929 0.688031 0.608539 0.068 Uiso 1 1 calc R U . . .
H8C_9 H 0.393566 0.633752 0.616659 0.068 Uiso 1 1 calc R U . . .
C9_9 C 0.5416(2) 0.57598(12) 0.64361(19) 0.0291(8) Uani 1 1 d . . . . .
H9A_9 H 0.483613 0.565049 0.642859 0.044 Uiso 1 1 calc R U . . .
H9B_9 H 0.577960 0.552661 0.665287 0.044 Uiso 1 1 calc R U . . .
H9C_9 H 0.559114 0.581473 0.596380 0.044 Uiso 1 1 calc R U . . .
C1_10 C 0.85388(18) 0.59030(10) 0.67830(16) 0.0174(6) Uani 1 1 d . . . . .
N2_10 N 0.92211(16) 0.59651(8) 0.64019(14) 0.0199(6) Uani 1 1 d . . . . .
C3_10 C 0.9660(2) 0.63584(11) 0.65997(19) 0.0274(8) Uani 1 1 d . . . . .
C4_10 C 0.9242(2) 0.65393(11) 0.71275(19) 0.0257(8) Uani 1 1 d . . . . .
N5_10 N 0.85527(15) 0.62585(8) 0.72344(13) 0.0177(6) Uani 1 1 d . . . . .
C6_10 C 0.79307(19) 0.63419(10) 0.77668(16) 0.0190(7) Uani 1 1 d . . . . .
H6A_10 H 0.768036 0.665057 0.769317 0.023 Uiso 1 1 calc R U . . .
H6AB_10 H 0.821789 0.634218 0.822459 0.023 Uiso 1 1 calc R U . . .
C8_10 C 0.9416(2) 0.69574(13) 0.7555(2) 0.0390(10) Uani 1 1 d . . . . .
H8A_10 H 0.993606 0.710163 0.741033 0.058 Uiso 1 1 calc R U . . .
H8B_10 H 0.947166 0.686861 0.804106 0.058 Uiso 1 1 calc R U . . .
H8C_10 H 0.895319 0.717655 0.749586 0.058 Uiso 1 1 calc R U . . .
C9_10 C 1.0433(2) 0.65074(14) 0.6244(2) 0.0448(11) Uani 1 1 d . . . . .
H9A_10 H 1.030214 0.655762 0.575453 0.067 Uiso 1 1 calc R U . . .
H9B_10 H 1.086189 0.626749 0.629464 0.067 Uiso 1 1 calc R U . . .
H9C_10 H 1.064233 0.679453 0.645113 0.067 Uiso 1 1 calc R U . . .
C10_10 C 0.9476(2) 0.56466(12) 0.58736(18) 0.0277(8) Uani 1 1 d . . . . .
H10A_10 H 0.904046 0.541303 0.579907 0.042 Uiso 1 1 calc R U . . .
H10B_10 H 0.999965 0.549610 0.602017 0.042 Uiso 1 1 calc R U . . .
H10C_10 H 0.956056 0.581510 0.544402 0.042 Uiso 1 1 calc R U . . .
Al1_11 Al 0.69902(5) 0.58572(3) 0.77629(5) 0.0155(2) Uani 1 1 d . . . . .
H1_11 H 0.8349(14) 0.4969(7) 0.7070(15) 0.019 Uiso 1 1 d D U . . .
Al2_11 Al 0.77162(6) 0.53497(3) 0.68499(5) 0.0163(2) Uani 1 1 d D . . . .
Fe3_11 Fe 0.65529(3) 0.52575(2) 0.94443(2) 0.01755(12) Uani 1 1 d . . . . .
Fe4_11 Fe 0.75407(3) 0.47375(2) 0.51347(2) 0.01652(12) Uani 1 1 d . . . . .
C1_12 C 0.5026(3) 0.66667(16) 1.1045(3) 0.0550(12) Uani 1 1 d . . . . .
H1A_12 H 0.466850 0.691256 1.121902 0.082 Uiso 1 1 calc R U . . .
H1B_12 H 0.504057 0.641000 1.137294 0.082 Uiso 1 1 calc R U . . .
H1C_12 H 0.480021 0.655879 1.059961 0.082 Uiso 1 1 calc R U . . .
C2_12 C 0.5903(3) 0.68500(17) 1.0958(3) 0.0572(12) Uani 1 1 d . . . . .
H2A_12 H 0.609500 0.699758 1.139369 0.069 Uiso 1 1 calc R U . . .
H2AB_12 H 0.628186 0.658815 1.086929 0.069 Uiso 1 1 calc R U . . .
C3_12 C 0.5969(3) 0.71928(16) 1.0383(2) 0.0533(12) Uani 1 1 d . . . . .
H3A_12 H 0.559830 0.745646 1.048135 0.064 Uiso 1 1 calc R U . . .
H3AB_12 H 0.575540 0.704644 0.995319 0.064 Uiso 1 1 calc R U . . .
C4_12 C 0.6831(3) 0.73764(17) 1.0259(3) 0.0578(13) Uani 1 1 d . . . . .
H4A_12 H 0.705576 0.750619 1.069771 0.069 Uiso 1 1 calc R U . . .
H4AB_12 H 0.719317 0.711346 1.013829 0.069 Uiso 1 1 calc R U . . .
C5_12 C 0.6908(3) 0.77347(17) 0.9716(3) 0.0576(12) Uani 1 1 d . . . . .
H5A_12 H 0.656371 0.800408 0.984074 0.069 Uiso 1 1 calc R U . . .
H5AB_12 H 0.667552 0.761002 0.927637 0.069 Uiso 1 1 calc R U . . .
C6_12 C 0.7798(3) 0.78963(18) 0.9604(3) 0.0635(14) Uani 1 1 d . . . . .
H6A_12 H 0.813804 0.763558 0.945486 0.095 Uiso 1 1 calc R U . . .
H6B_12 H 0.803512 0.802073 1.003581 0.095 Uiso 1 1 calc R U . . .
H6C_12 H 0.779562 0.813659 0.924977 0.095 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1_1 C2_1 1.396(10) . ?
C1_1 C6_1 1.401(9) . ?
C1_1 C2_8 1.476(15) . ?
C2_1 C3_1 1.388(8) . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.386(8) . ?
C3_1 C11_1 1.541(8) . ?
C4_1 C5_1 1.408(9) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.381(9) . ?
C5_1 C7_1 1.540(10) . ?
C6_1 H6_1 0.9500 . ?
C7_1 C8_1 1.524(11) . ?
C7_1 C10_1 1.539(11) . ?
C7_1 C9_1 1.542(11) . ?
C8_1 H8A_1 0.9800 . ?
C8_1 H8B_1 0.9800 . ?
C8_1 H8C_1 0.9800 . ?
C9_1 H9A_1 0.9800 . ?
C9_1 H9B_1 0.9800 . ?
C9_1 H9C_1 0.9800 . ?
C10_1 H10A_1 0.9800 . ?
C10_1 H10B_1 0.9800 . ?
C10_1 H10C_1 0.9800 . ?
C11_1 C14_1 1.530(10) . ?
C11_1 C13_1 1.535(9) . ?
C11_1 C12_1 1.537(9) . ?
C12_1 H12A_1 0.9800 . ?
C12_1 H12B_1 0.9800 . ?
C12_1 H12C_1 0.9800 . ?
C13_1 H13A_1 0.9800 . ?
C13_1 H13B_1 0.9800 . ?
C13_1 H13C_1 0.9800 . ?
C14_1 H14A_1 0.9800 . ?
C14_1 H14B_1 0.9800 . ?
C14_1 H14C_1 0.9800 . ?
C1_111 C2_111 1.395(11) . ?
C1_111 C6_111 1.397(12) . ?
C1_111 C2_8 1.482(19) . ?
C2_111 C3_111 1.389(11) . ?
C2_111 H2_111 0.9500 . ?
C3_111 C4_111 1.411(11) . ?
C3_111 C11_111 1.537(12) . ?
C4_111 C5_111 1.394(10) . ?
C4_111 H4_111 0.9500 . ?
C5_111 C6_111 1.393(10) . ?
C5_111 C7_111 1.541(10) . ?
C6_111 H6_111 0.9500 . ?
C7_111 C8_111 1.518(10) . ?
C7_111 C9_111 1.528(11) . ?
C7_111 C10_111 1.550(10) . ?
C8_111 H8A_111 0.9800 . ?
C8_111 H8B_111 0.9800 . ?
C8_111 H8C_111 0.9800 . ?
C9_111 H9A_111 0.9800 . ?
C9_111 H9B_111 0.9800 . ?
C9_111 H9C_111 0.9800 . ?
C10_111 H10A_111 0.9800 . ?
C10_111 H10B_111 0.9800 . ?
C10_111 H10C_111 0.9800 . ?
C11_111 C12_111 1.527(13) . ?
C11_111 C14_111 1.540(13) . ?
C11_111 C13_111 1.549(13) . ?
C12_111 H12A_111 0.9800 . ?
C12_111 H12B_111 0.9800 . ?
C12_111 H12C_111 0.9800 . ?
C13_111 H13A_111 0.9800 . ?
C13_111 H13B_111 0.9800 . ?
C13_111 H13C_111 0.9800 . ?
C14_111 H14A_111 0.9800 . ?
C14_111 H14B_111 0.9800 . ?
C14_111 H14C_111 0.9800 . ?
C1_2 C6_2 1.399(4) . ?
C1_2 C2_2 1.402(4) . ?
C1_2 C5_6 1.490(4) . ?
C2_2 C3_2 1.385(4) . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.400(4) . ?
C3_2 C11_2 1.537(4) . ?
C4_2 C5_2 1.393(4) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.391(4) . ?
C5_2 C7_2 1.541(4) . ?
C6_2 H6_2 0.9500 . ?
C7_2 C9_2 1.526(4) . ?
C7_2 C8_2 1.529(4) . ?
C7_2 C10_2 1.543(5) . ?
C8_2 H8A_2 0.9800 . ?
C8_2 H8B_2 0.9800 . ?
C8_2 H8C_2 0.9800 . ?
C9_2 H9A_2 0.9800 . ?
C9_2 H9B_2 0.9800 . ?
C9_2 H9C_2 0.9800 . ?
C10_2 H10A_2 0.9800 . ?
C10_2 H10B_2 0.9800 . ?
C10_2 H10C_2 0.9800 . ?
C11_2 C14_2 1.530(4) . ?
C11_2 C12_2 1.532(4) . ?
C11_2 C13_2 1.536(4) . ?
C12_2 H12A_2 0.9800 . ?
C12_2 H12B_2 0.9800 . ?
C12_2 H12C_2 0.9800 . ?
C13_2 H13A_2 0.9800 . ?
C13_2 H13B_2 0.9800 . ?
C13_2 H13C_2 0.9800 . ?
C14_2 H14A_2 0.9800 . ?
C14_2 H14B_2 0.9800 . ?
C14_2 H14C_2 0.9800 . ?
C1_3 C2_3 1.394(4) . ?
C1_3 C6_3 1.395(4) . ?
C1_3 C5_8 1.482(4) . ?
C2_3 C3_3 1.388(4) . ?
C2_3 H2_3 0.9500 . ?
C3_3 C4_3 1.391(4) . ?
C3_3 C11_3 1.533(4) . ?
C4_3 C5_3 1.404(4) . ?
C4_3 H4_3 0.9500 . ?
C5_3 C6_3 1.396(4) . ?
C5_3 C7_3 1.534(4) . ?
C6_3 H6_3 0.9500 . ?
C7_3 C8_3 1.524(4) . ?
C7_3 C9_3 1.533(5) . ?
C7_3 C10_3 1.539(5) . ?
C8_3 H8A_3 0.9800 . ?
C8_3 H8B_3 0.9800 . ?
C8_3 H8C_3 0.9800 . ?
C9_3 H9A_3 0.9800 . ?
C9_3 H9B_3 0.9800 . ?
C9_3 H9C_3 0.9800 . ?
C10_3 H10A_3 0.9800 . ?
C10_3 H10B_3 0.9800 . ?
C10_3 H10C_3 0.9800 . ?
C11_3 C13_3 1.528(5) . ?
C11_3 C14_3 1.533(4) . ?
C11_3 C12_3 1.534(4) . ?
C12_3 H12A_3 0.9800 . ?
C12_3 H12B_3 0.9800 . ?
C12_3 H12C_3 0.9800 . ?
C13_3 H13A_3 0.9800 . ?
C13_3 H13B_3 0.9800 . ?
C13_3 H13C_3 0.9800 . ?
C14_3 H14A_3 0.9800 . ?
C14_3 H14B_3 0.9800 . ?
C14_3 H14C_3 0.9800 . ?
C1_4 C6_4 1.391(4) . ?
C1_4 C2_4 1.397(4) . ?
C1_4 C2_6 1.487(4) . ?
C2_4 C3_4 1.391(4) . ?
C2_4 H2_4 0.9500 . ?
C3_4 C4_4 1.396(4) . ?
C3_4 C11_4 1.541(4) . ?
C4_4 C5_4 1.394(4) . ?
C4_4 H4_4 0.9500 . ?
C5_4 C6_4 1.394(4) . ?
C5_4 C7_4 1.537(4) . ?
C6_4 H6_4 0.9500 . ?
C7_4 C10_4 1.526(4) . ?
C7_4 C9_4 1.529(5) . ?
C7_4 C8_4 1.535(5) . ?
C8_4 H8A_4 0.9800 . ?
C8_4 H8B_4 0.9800 . ?
C8_4 H8C_4 0.9800 . ?
C9_4 H9A_4 0.9800 . ?
C9_4 H9B_4 0.9800 . ?
C9_4 H9C_4 0.9800 . ?
C10_4 H10A_4 0.9800 . ?
C10_4 H10B_4 0.9800 . ?
C10_4 H10C_4 0.9800 . ?
C11_4 C14_4 1.525(5) . ?
C11_4 C13_4 1.529(5) . ?
C11_4 C12_4 1.537(5) . ?
C12_4 H12A_4 0.9800 . ?
C12_4 H12B_4 0.9800 . ?
C12_4 H12C_4 0.9800 . ?
C13_4 H13A_4 0.9800 . ?
C13_4 H13B_4 0.9800 . ?
C13_4 H13C_4 0.9800 . ?
C14_4 H14A_4 0.9800 . ?
C14_4 H14B_4 0.9800 . ?
C14_4 H14C_4 0.9800 . ?
C1_5 C5_5 1.406(5) . ?
C1_5 C2_5 1.425(5) . ?
C1_5 Fe4_11 2.045(3) . ?
C1_5 H1_5 0.9500 . ?
C2_5 C3_5 1.423(5) . ?
C2_5 Fe4_11 2.050(3) . ?
C2_5 H2_5 0.9500 . ?
C3_5 C4_5 1.417(5) . ?
C3_5 Fe4_11 2.046(3) . ?
C3_5 H3_5 0.9500 . ?
C4_5 C5_5 1.415(5) . ?
C4_5 Fe4_11 2.048(3) . ?
C4_5 H4_5 0.9500 . ?
C5_5 Fe4_11 2.048(3) . ?
C5_5 H5_5 0.9500 . ?
C1_6 C2_6 1.454(4) . ?
C1_6 C5_6 1.464(4) . ?
C1_6 Al2_11 2.039(3) . ?
C1_6 Fe4_11 2.095(3) . ?
C2_6 C3_6 1.430(4) . ?
C2_6 Fe4_11 2.056(3) . ?
C3_6 C4_6 1.416(4) . ?
C3_6 Fe4_11 2.045(3) . ?
C3_6 H3_6 0.9500 . ?
C4_6 C5_6 1.425(4) . ?
C4_6 Fe4_11 2.043(3) . ?
C4_6 H4_6 0.9500 . ?
C5_6 Fe4_11 2.042(3) . ?
C1_7 C5_7 1.408(5) . ?
C1_7 C2_7 1.428(5) . ?
C1_7 Fe3_11 2.038(3) . ?
C1_7 H1_7 0.9500 . ?
C2_7 C3_7 1.421(5) . ?
C2_7 Fe3_11 2.044(3) . ?
C2_7 H2_7 0.9500 . ?
C3_7 C4_7 1.414(5) . ?
C3_7 Fe3_11 2.054(3) . ?
C3_7 H3_7 0.9500 . ?
C4_7 C5_7 1.417(5) . ?
C4_7 Fe3_11 2.047(3) . ?
C4_7 H4_7 0.9500 . ?
C5_7 Fe3_11 2.043(3) . ?
C5_7 H5_7 0.9500 . ?
C1_8 C2_8 1.448(4) . ?
C1_8 C5_8 1.458(4) . ?
C1_8 Al1_11 1.998(3) . ?
C1_8 Fe3_11 2.087(3) . ?
C2_8 C3_8 1.441(5) . ?
C2_8 Fe3_11 2.060(3) . ?
C3_8 C4_8 1.402(5) . ?
C3_8 Fe3_11 2.049(3) . ?
C3_8 H3_8 0.9500 . ?
C4_8 C5_8 1.424(4) . ?
C4_8 Fe3_11 2.036(3) . ?
C4_8 H4_8 0.9500 . ?
C5_8 Fe3_11 2.041(3) . ?
C1_9 N5_9 1.357(4) . ?
C1_9 N2_9 1.359(4) . ?
C1_9 Al1_11 2.089(3) . ?
N2_9 C3_9 1.388(4) . ?
N2_9 C9_9 1.460(4) . ?
C3_9 C4_9 1.350(5) . ?
C3_9 C8_9 1.490(5) . ?
C4_9 N5_9 1.395(4) . ?
C4_9 C7_9 1.494(5) . ?
N5_9 C6_9 1.461(4) . ?
C6_9 H6A_9 0.9800 . ?
C6_9 H6B_9 0.9800 . ?
C6_9 H6C_9 0.9800 . ?
C7_9 H7A_9 0.9800 . ?
C7_9 H7B_9 0.9800 . ?
C7_9 H7C_9 0.9800 . ?
C8_9 H8A_9 0.9800 . ?
C8_9 H8B_9 0.9800 . ?
C8_9 H8C_9 0.9800 . ?
C9_9 H9A_9 0.9800 . ?
C9_9 H9B_9 0.9800 . ?
C9_9 H9C_9 0.9800 . ?
C1_10 N2_10 1.348(4) . ?
C1_10 N5_10 1.354(4) . ?
C1_10 Al2_11 2.082(3) . ?
N2_10 C3_10 1.389(4) . ?
N2_10 C10_10 1.448(4) . ?
C3_10 C4_10 1.346(5) . ?
C3_10 C9_10 1.496(5) . ?
C4_10 N5_10 1.391(4) . ?
C4_10 C8_10 1.493(5) . ?
N5_10 C6_10 1.475(4) . ?
C6_10 Al1_11 2.059(3) . ?
C6_10 H6A_10 0.9900 . ?
C6_10 H6AB_10 0.9900 . ?
C8_10 H8A_10 0.9800 . ?
C8_10 H8B_10 0.9800 . ?
C8_10 H8C_10 0.9800 . ?
C9_10 H9A_10 0.9800 . ?
C9_10 H9B_10 0.9800 . ?
C9_10 H9C_10 0.9800 . ?
C10_10 H10A_10 0.9800 . ?
C10_10 H10B_10 0.9800 . ?
C10_10 H10C_10 0.9800 . ?
Al1_11 Al2_11 2.6034(15) . ?
Al2_11 H1_11 1.550(2) . ?
C1_12 C2_12 1.515(6) . ?
C1_12 H1A_12 0.9800 . ?
C1_12 H1B_12 0.9800 . ?
C1_12 H1C_12 0.9800 . ?
C2_12 C3_12 1.502(6) . ?
C2_12 H2A_12 0.9900 . ?
C2_12 H2AB_12 0.9900 . ?
C3_12 C4_12 1.504(6) . ?
C3_12 H3A_12 0.9900 . ?
C3_12 H3AB_12 0.9900 . ?
C4_12 C5_12 1.490(7) . ?
C4_12 H4A_12 0.9900 . ?
C4_12 H4AB_12 0.9900 . ?
C5_12 C6_12 1.521(6) . ?
C5_12 H5A_12 0.9900 . ?
C5_12 H5AB_12 0.9900 . ?
C6_12 H6A_12 0.9800 . ?
C6_12 H6B_12 0.9800 . ?
C6_12 H6C_12 0.9800 . ?

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
C2_1 C1_1 C6_1 117.8(11) . . ?
C2_1 C1_1 C2_8 121.9(11) . . ?
C6_1 C1_1 C2_8 120.3(10) . . ?
C3_1 C2_1 C1_1 122.2(9) . . ?
C3_1 C2_1 H2_1 118.9 . . ?
C1_1 C2_1 H2_1 118.9 . . ?
C4_1 C3_1 C2_1 118.3(7) . . ?
C4_1 C3_1 C11_1 120.4(7) . . ?
C2_1 C3_1 C11_1 121.4(7) . . ?
C3_1 C4_1 C5_1 121.1(8) . . ?
C3_1 C4_1 H4_1 119.5 . . ?
C5_1 C4_1 H4_1 119.5 . . ?
C6_1 C5_1 C4_1 119.0(9) . . ?
C6_1 C5_1 C7_1 123.8(9) . . ?
C4_1 C5_1 C7_1 117.1(9) . . ?
C5_1 C6_1 C1_1 120.9(10) . . ?
C5_1 C6_1 H6_1 119.5 . . ?
C1_1 C6_1 H6_1 119.5 . . ?
C8_1 C7_1 C10_1 110.8(11) . . ?
C8_1 C7_1 C5_1 109.3(10) . . ?
C10_1 C7_1 C5_1 110.3(10) . . ?
C8_1 C7_1 C9_1 109.2(10) . . ?
C10_1 C7_1 C9_1 109.2(10) . . ?
C5_1 C7_1 C9_1 108.1(10) . . ?
C7_1 C8_1 H8A_1 109.5 . . ?
C7_1 C8_1 H8B_1 109.5 . . ?
H8A_1 C8_1 H8B_1 109.5 . . ?
C7_1 C8_1 H8C_1 109.5 . . ?
H8A_1 C8_1 H8C_1 109.5 . . ?
H8B_1 C8_1 H8C_1 109.5 . . ?
C7_1 C9_1 H9A_1 109.5 . . ?
C7_1 C9_1 H9B_1 109.5 . . ?
H9A_1 C9_1 H9B_1 109.5 . . ?
C7_1 C9_1 H9C_1 109.5 . . ?
H9A_1 C9_1 H9C_1 109.5 . . ?
H9B_1 C9_1 H9C_1 109.5 . . ?
C7_1 C10_1 H10A_1 109.5 . . ?
C7_1 C10_1 H10B_1 109.5 . . ?
H10A_1 C10_1 H10B_1 109.5 . . ?
C7_1 C10_1 H10C_1 109.5 . . ?
H10A_1 C10_1 H10C_1 109.5 . . ?
H10B_1 C10_1 H10C_1 109.5 . . ?
C14_1 C11_1 C13_1 109.1(6) . . ?
C14_1 C11_1 C12_1 107.8(7) . . ?
C13_1 C11_1 C12_1 109.6(6) . . ?
C14_1 C11_1 C3_1 112.0(7) . . ?
C13_1 C11_1 C3_1 109.7(5) . . ?
C12_1 C11_1 C3_1 108.5(6) . . ?
C11_1 C12_1 H12A_1 109.5 . . ?
C11_1 C12_1 H12B_1 109.5 . . ?
H12A_1 C12_1 H12B_1 109.5 . . ?
C11_1 C12_1 H12C_1 109.5 . . ?
H12A_1 C12_1 H12C_1 109.5 . . ?
H12B_1 C12_1 H12C_1 109.5 . . ?
C11_1 C13_1 H13A_1 109.5 . . ?
C11_1 C13_1 H13B_1 109.5 . . ?
H13A_1 C13_1 H13B_1 109.5 . . ?
C11_1 C13_1 H13C_1 109.5 . . ?
H13A_1 C13_1 H13C_1 109.5 . . ?
H13B_1 C13_1 H13C_1 109.5 . . ?
C11_1 C14_1 H14A_1 109.5 . . ?
C11_1 C14_1 H14B_1 109.5 . . ?
H14A_1 C14_1 H14B_1 109.5 . . ?
C11_1 C14_1 H14C_1 109.5 . . ?
H14A_1 C14_1 H14C_1 109.5 . . ?
H14B_1 C14_1 H14C_1 109.5 . . ?
C2_111 C1_111 C6_111 118.8(14) . . ?
C2_111 C1_111 C2_8 124.7(13) . . ?
C6_111 C1_111 C2_8 115.2(15) . . ?
C3_111 C2_111 C1_111 122.6(13) . . ?
C3_111 C2_111 H2_111 118.7 . . ?
C1_111 C2_111 H2_111 118.7 . . ?
C2_111 C3_111 C4_111 116.3(11) . . ?
C2_111 C3_111 C11_111 118.0(12) . . ?
C4_111 C3_111 C11_111 124.3(12) . . ?
C5_111 C4_111 C3_111 123.1(11) . . ?
C5_111 C4_111 H4_111 118.4 . . ?
C3_111 C4_111 H4_111 118.4 . . ?
C6_111 C5_111 C4_111 117.9(9) . . ?
C6_111 C5_111 C7_111 120.2(9) . . ?
C4_111 C5_111 C7_111 121.7(9) . . ?
C5_111 C6_111 C1_111 121.0(12) . . ?
C5_111 C6_111 H6_111 119.5 . . ?
C1_111 C6_111 H6_111 119.5 . . ?
C8_111 C7_111 C9_111 109.0(9) . . ?
C8_111 C7_111 C5_111 112.8(8) . . ?
C9_111 C7_111 C5_111 109.4(9) . . ?
C8_111 C7_111 C10_111 106.8(8) . . ?
C9_111 C7_111 C10_111 110.2(8) . . ?
C5_111 C7_111 C10_111 108.6(7) . . ?
C7_111 C8_111 H8A_111 109.5 . . ?
C7_111 C8_111 H8B_111 109.5 . . ?
H8A_111 C8_111 H8B_111 109.5 . . ?
C7_111 C8_111 H8C_111 109.5 . . ?
H8A_111 C8_111 H8C_111 109.5 . . ?
H8B_111 C8_111 H8C_111 109.5 . . ?
C7_111 C9_111 H9A_111 109.5 . . ?
C7_111 C9_111 H9B_111 109.5 . . ?
H9A_111 C9_111 H9B_111 109.5 . . ?
C7_111 C9_111 H9C_111 109.5 . . ?
H9A_111 C9_111 H9C_111 109.5 . . ?
H9B_111 C9_111 H9C_111 109.5 . . ?
C7_111 C10_111 H10A_111 109.5 . . ?
C7_111 C10_111 H10B_111 109.5 . . ?
H10A_111 C10_111 H10B_111 109.5 . . ?
C7_111 C10_111 H10C_111 109.5 . . ?
H10A_111 C10_111 H10C_111 109.5 . . ?
H10B_111 C10_111 H10C_111 109.5 . . ?
C12_111 C11_111 C3_111 113.5(13) . . ?
C12_111 C11_111 C14_111 106.3(13) . . ?
C3_111 C11_111 C14_111 112.9(14) . . ?
C12_111 C11_111 C13_111 107.9(12) . . ?
C3_111 C11_111 C13_111 108.0(14) . . ?
C14_111 C11_111 C13_111 108.0(13) . . ?
C11_111 C12_111 H12A_111 109.5 . . ?
C11_111 C12_111 H12B_111 109.5 . . ?
H12A_111 C12_111 H12B_111 109.5 . . ?
C11_111 C12_111 H12C_111 109.5 . . ?
H12A_111 C12_111 H12C_111 109.5 . . ?
H12B_111 C12_111 H12C_111 109.5 . . ?
C11_111 C13_111 H13A_111 109.5 . . ?
C11_111 C13_111 H13B_111 109.5 . . ?
H13A_111 C13_111 H13B_111 109.5 . . ?
C11_111 C13_111 H13C_111 109.5 . . ?
H13A_111 C13_111 H13C_111 109.5 . . ?
H13B_111 C13_111 H13C_111 109.5 . . ?
C11_111 C14_111 H14A_111 109.5 . . ?
C11_111 C14_111 H14B_111 109.5 . . ?
H14A_111 C14_111 H14B_111 109.5 . . ?
C11_111 C14_111 H14C_111 109.5 . . ?
H14A_111 C14_111 H14C_111 109.5 . . ?
H14B_111 C14_111 H14C_111 109.5 . . ?
C6_2 C1_2 C2_2 118.5(3) . . ?
C6_2 C1_2 C5_6 119.8(3) . . ?
C2_2 C1_2 C5_6 121.5(3) . . ?
C3_2 C2_2 C1_2 121.3(3) . . ?
C3_2 C2_2 H2_2 119.4 . . ?
C1_2 C2_2 H2_2 119.4 . . ?
C2_2 C3_2 C4_2 118.3(3) . . ?
C2_2 C3_2 C11_2 122.2(3) . . ?
C4_2 C3_2 C11_2 119.4(3) . . ?
C5_2 C4_2 C3_2 122.3(3) . . ?
C5_2 C4_2 H4_2 118.9 . . ?
C3_2 C4_2 H4_2 118.9 . . ?
C6_2 C5_2 C4_2 117.8(3) . . ?
C6_2 C5_2 C7_2 122.8(3) . . ?
C4_2 C5_2 C7_2 119.4(3) . . ?
C5_2 C6_2 C1_2 121.8(3) . . ?
C5_2 C6_2 H6_2 119.1 . . ?
C1_2 C6_2 H6_2 119.1 . . ?
C9_2 C7_2 C8_2 108.7(3) . . ?
C9_2 C7_2 C5_2 108.9(3) . . ?
C8_2 C7_2 C5_2 112.6(3) . . ?
C9_2 C7_2 C10_2 108.3(3) . . ?
C8_2 C7_2 C10_2 108.0(3) . . ?
C5_2 C7_2 C10_2 110.2(3) . . ?
C7_2 C8_2 H8A_2 109.5 . . ?
C7_2 C8_2 H8B_2 109.5 . . ?
H8A_2 C8_2 H8B_2 109.5 . . ?
C7_2 C8_2 H8C_2 109.5 . . ?
H8A_2 C8_2 H8C_2 109.5 . . ?
H8B_2 C8_2 H8C_2 109.5 . . ?
C7_2 C9_2 H9A_2 109.5 . . ?
C7_2 C9_2 H9B_2 109.5 . . ?
H9A_2 C9_2 H9B_2 109.5 . . ?
C7_2 C9_2 H9C_2 109.5 . . ?
H9A_2 C9_2 H9C_2 109.5 . . ?
H9B_2 C9_2 H9C_2 109.5 . . ?
C7_2 C10_2 H10A_2 109.5 . . ?
C7_2 C10_2 H10B_2 109.5 . . ?
H10A_2 C10_2 H10B_2 109.5 . . ?
C7_2 C10_2 H10C_2 109.5 . . ?
H10A_2 C10_2 H10C_2 109.5 . . ?
H10B_2 C10_2 H10C_2 109.5 . . ?
C14_2 C11_2 C12_2 108.4(3) . . ?
C14_2 C11_2 C13_2 108.4(3) . . ?
C12_2 C11_2 C13_2 109.1(3) . . ?
C14_2 C11_2 C3_2 111.9(3) . . ?
C12_2 C11_2 C3_2 110.2(3) . . ?
C13_2 C11_2 C3_2 108.7(3) . . ?
C11_2 C12_2 H12A_2 109.5 . . ?
C11_2 C12_2 H12B_2 109.5 . . ?
H12A_2 C12_2 H12B_2 109.5 . . ?
C11_2 C12_2 H12C_2 109.5 . . ?
H12A_2 C12_2 H12C_2 109.5 . . ?
H12B_2 C12_2 H12C_2 109.5 . . ?
C11_2 C13_2 H13A_2 109.5 . . ?
C11_2 C13_2 H13B_2 109.5 . . ?
H13A_2 C13_2 H13B_2 109.5 . . ?
C11_2 C13_2 H13C_2 109.5 . . ?
H13A_2 C13_2 H13C_2 109.5 . . ?
H13B_2 C13_2 H13C_2 109.5 . . ?
C11_2 C14_2 H14A_2 109.5 . . ?
C11_2 C14_2 H14B_2 109.5 . . ?
H14A_2 C14_2 H14B_2 109.5 . . ?
C11_2 C14_2 H14C_2 109.5 . . ?
H14A_2 C14_2 H14C_2 109.5 . . ?
H14B_2 C14_2 H14C_2 109.5 . . ?
C2_3 C1_3 C6_3 118.6(3) . . ?
C2_3 C1_3 C5_8 117.7(3) . . ?
C6_3 C1_3 C5_8 123.6(3) . . ?
C3_3 C2_3 C1_3 122.0(3) . . ?
C3_3 C2_3 H2_3 119.0 . . ?
C1_3 C2_3 H2_3 119.0 . . ?
C2_3 C3_3 C4_3 117.8(3) . . ?
C2_3 C3_3 C11_3 119.1(3) . . ?
C4_3 C3_3 C11_3 123.1(3) . . ?
C3_3 C4_3 C5_3 122.4(3) . . ?
C3_3 C4_3 H4_3 118.8 . . ?
C5_3 C4_3 H4_3 118.8 . . ?
C6_3 C5_3 C4_3 117.7(3) . . ?
C6_3 C5_3 C7_3 121.5(3) . . ?
C4_3 C5_3 C7_3 120.9(3) . . ?
C1_3 C6_3 C5_3 121.4(3) . . ?
C1_3 C6_3 H6_3 119.3 . . ?
C5_3 C6_3 H6_3 119.3 . . ?
C8_3 C7_3 C9_3 108.3(3) . . ?
C8_3 C7_3 C5_3 111.8(3) . . ?
C9_3 C7_3 C5_3 108.6(3) . . ?
C8_3 C7_3 C10_3 107.3(3) . . ?
C9_3 C7_3 C10_3 109.8(3) . . ?
C5_3 C7_3 C10_3 111.1(3) . . ?
C7_3 C8_3 H8A_3 109.5 . . ?
C7_3 C8_3 H8B_3 109.5 . . ?
H8A_3 C8_3 H8B_3 109.5 . . ?
C7_3 C8_3 H8C_3 109.5 . . ?
H8A_3 C8_3 H8C_3 109.5 . . ?
H8B_3 C8_3 H8C_3 109.5 . . ?
C7_3 C9_3 H9A_3 109.5 . . ?
C7_3 C9_3 H9B_3 109.5 . . ?
H9A_3 C9_3 H9B_3 109.5 . . ?
C7_3 C9_3 H9C_3 109.5 . . ?
H9A_3 C9_3 H9C_3 109.5 . . ?
H9B_3 C9_3 H9C_3 109.5 . . ?
C7_3 C10_3 H10A_3 109.5 . . ?
C7_3 C10_3 H10B_3 109.5 . . ?
H10A_3 C10_3 H10B_3 109.5 . . ?
C7_3 C10_3 H10C_3 109.5 . . ?
H10A_3 C10_3 H10C_3 109.5 . . ?
H10B_3 C10_3 H10C_3 109.5 . . ?
C13_3 C11_3 C3_3 109.9(3) . . ?
C13_3 C11_3 C14_3 109.3(3) . . ?
C3_3 C11_3 C14_3 109.0(3) . . ?
C13_3 C11_3 C12_3 108.3(3) . . ?
C3_3 C11_3 C12_3 111.9(3) . . ?
C14_3 C11_3 C12_3 108.3(3) . . ?
C11_3 C12_3 H12A_3 109.5 . . ?
C11_3 C12_3 H12B_3 109.5 . . ?
H12A_3 C12_3 H12B_3 109.5 . . ?
C11_3 C12_3 H12C_3 109.5 . . ?
H12A_3 C12_3 H12C_3 109.5 . . ?
H12B_3 C12_3 H12C_3 109.5 . . ?
C11_3 C13_3 H13A_3 109.5 . . ?
C11_3 C13_3 H13B_3 109.5 . . ?
H13A_3 C13_3 H13B_3 109.5 . . ?
C11_3 C13_3 H13C_3 109.5 . . ?
H13A_3 C13_3 H13C_3 109.5 . . ?
H13B_3 C13_3 H13C_3 109.5 . . ?
C11_3 C14_3 H14A_3 109.5 . . ?
C11_3 C14_3 H14B_3 109.5 . . ?
H14A_3 C14_3 H14B_3 109.5 . . ?
C11_3 C14_3 H14C_3 109.5 . . ?
H14A_3 C14_3 H14C_3 109.5 . . ?
H14B_3 C14_3 H14C_3 109.5 . . ?
C6_4 C1_4 C2_4 119.0(3) . . ?
C6_4 C1_4 C2_6 120.7(3) . . ?
C2_4 C1_4 C2_6 120.0(3) . . ?
C3_4 C2_4 C1_4 121.8(3) . . ?
C3_4 C2_4 H2_4 119.1 . . ?
C1_4 C2_4 H2_4 119.1 . . ?
C2_4 C3_4 C4_4 117.4(3) . . ?
C2_4 C3_4 C11_4 122.9(3) . . ?
C4_4 C3_4 C11_4 119.7(3) . . ?
C5_4 C4_4 C3_4 122.5(3) . . ?
C5_4 C4_4 H4_4 118.7 . . ?
C3_4 C4_4 H4_4 118.7 . . ?
C4_4 C5_4 C6_4 118.2(3) . . ?
C4_4 C5_4 C7_4 119.0(3) . . ?
C6_4 C5_4 C7_4 122.7(3) . . ?
C1_4 C6_4 C5_4 121.0(3) . . ?
C1_4 C6_4 H6_4 119.5 . . ?
C5_4 C6_4 H6_4 119.5 . . ?
C10_4 C7_4 C9_4 108.6(3) . . ?
C10_4 C7_4 C8_4 107.8(3) . . ?
C9_4 C7_4 C8_4 110.1(3) . . ?
C10_4 C7_4 C5_4 112.5(2) . . ?
C9_4 C7_4 C5_4 109.7(3) . . ?
C8_4 C7_4 C5_4 108.1(3) . . ?
C7_4 C8_4 H8A_4 109.5 . . ?
C7_4 C8_4 H8B_4 109.5 . . ?
H8A_4 C8_4 H8B_4 109.5 . . ?
C7_4 C8_4 H8C_4 109.5 . . ?
H8A_4 C8_4 H8C_4 109.5 . . ?
H8B_4 C8_4 H8C_4 109.5 . . ?
C7_4 C9_4 H9A_4 109.5 . . ?
C7_4 C9_4 H9B_4 109.5 . . ?
H9A_4 C9_4 H9B_4 109.5 . . ?
C7_4 C9_4 H9C_4 109.5 . . ?
H9A_4 C9_4 H9C_4 109.5 . . ?
H9B_4 C9_4 H9C_4 109.5 . . ?
C7_4 C10_4 H10A_4 109.5 . . ?
C7_4 C10_4 H10B_4 109.5 . . ?
H10A_4 C10_4 H10B_4 109.5 . . ?
C7_4 C10_4 H10C_4 109.5 . . ?
H10A_4 C10_4 H10C_4 109.5 . . ?
H10B_4 C10_4 H10C_4 109.5 . . ?
C14_4 C11_4 C13_4 109.3(3) . . ?
C14_4 C11_4 C12_4 107.5(3) . . ?
C13_4 C11_4 C12_4 108.9(3) . . ?
C14_4 C11_4 C3_4 112.4(3) . . ?
C13_4 C11_4 C3_4 108.9(3) . . ?
C12_4 C11_4 C3_4 109.8(3) . . ?
C11_4 C12_4 H12A_4 109.5 . . ?
C11_4 C12_4 H12B_4 109.5 . . ?
H12A_4 C12_4 H12B_4 109.5 . . ?
C11_4 C12_4 H12C_4 109.5 . . ?
H12A_4 C12_4 H12C_4 109.5 . . ?
H12B_4 C12_4 H12C_4 109.5 . . ?
C11_4 C13_4 H13A_4 109.5 . . ?
C11_4 C13_4 H13B_4 109.5 . . ?
H13A_4 C13_4 H13B_4 109.5 . . ?
C11_4 C13_4 H13C_4 109.5 . . ?
H13A_4 C13_4 H13C_4 109.5 . . ?
H13B_4 C13_4 H13C_4 109.5 . . ?
C11_4 C14_4 H14A_4 109.5 . . ?
C11_4 C14_4 H14B_4 109.5 . . ?
H14A_4 C14_4 H14B_4 109.5 . . ?
C11_4 C14_4 H14C_4 109.5 . . ?
H14A_4 C14_4 H14C_4 109.5 . . ?
H14B_4 C14_4 H14C_4 109.5 . . ?
C5_5 C1_5 C2_5 108.6(3) . . ?
C5_5 C1_5 Fe4_11 70.02(18) . . ?
C2_5 C1_5 Fe4_11 69.83(18) . . ?
C5_5 C1_5 H1_5 125.7 . . ?
C2_5 C1_5 H1_5 125.7 . . ?
Fe4_11 C1_5 H1_5 126.1 . . ?
C3_5 C2_5 C1_5 107.0(3) . . ?
C3_5 C2_5 Fe4_11 69.51(18) . . ?
C1_5 C2_5 Fe4_11 69.45(18) . . ?
C3_5 C2_5 H2_5 126.5 . . ?
C1_5 C2_5 H2_5 126.5 . . ?
Fe4_11 C2_5 H2_5 126.1 . . ?
C4_5 C3_5 C2_5 108.3(3) . . ?
C4_5 C3_5 Fe4_11 69.83(19) . . ?
C2_5 C3_5 Fe4_11 69.84(18) . . ?
C4_5 C3_5 H3_5 125.9 . . ?
C2_5 C3_5 H3_5 125.9 . . ?
Fe4_11 C3_5 H3_5 126.1 . . ?
C5_5 C4_5 C3_5 108.0(3) . . ?
C5_5 C4_5 Fe4_11 69.79(19) . . ?
C3_5 C4_5 Fe4_11 69.67(19) . . ?
C5_5 C4_5 H4_5 126.0 . . ?
C3_5 C4_5 H4_5 126.0 . . ?
Fe4_11 C4_5 H4_5 126.1 . . ?
C1_5 C5_5 C4_5 108.1(3) . . ?
C1_5 C5_5 Fe4_11 69.79(19) . . ?
C4_5 C5_5 Fe4_11 69.8(2) . . ?
C1_5 C5_5 H5_5 125.9 . . ?
C4_5 C5_5 H5_5 125.9 . . ?
Fe4_11 C5_5 H5_5 126.1 . . ?
C2_6 C1_6 C5_6 104.1(3) . . ?
C2_6 C1_6 Al2_11 128.8(2) . . ?
C5_6 C1_6 Al2_11 126.9(2) . . ?
C2_6 C1_6 Fe4_11 68.05(16) . . ?
C5_6 C1_6 Fe4_11 67.36(16) . . ?
Al2_11 C1_6 Fe4_11 132.27(15) . . ?
C3_6 C2_6 C1_6 110.2(3) . . ?
C3_6 C2_6 C1_4 120.0(3) . . ?
C1_6 C2_6 C1_4 129.7(3) . . ?
C3_6 C2_6 Fe4_11 69.18(16) . . ?
C1_6 C2_6 Fe4_11 70.94(16) . . ?
C1_4 C2_6 Fe4_11 127.6(2) . . ?
C4_6 C3_6 C2_6 107.6(3) . . ?
C4_6 C3_6 Fe4_11 69.68(17) . . ?
C2_6 C3_6 Fe4_11 70.00(17) . . ?
C4_6 C3_6 H3_6 126.2 . . ?
C2_6 C3_6 H3_6 126.2 . . ?
Fe4_11 C3_6 H3_6 125.7 . . ?
C3_6 C4_6 C5_6 108.5(3) . . ?
C3_6 C4_6 Fe4_11 69.80(17) . . ?
C5_6 C4_6 Fe4_11 69.55(17) . . ?
C3_6 C4_6 H4_6 125.7 . . ?
C5_6 C4_6 H4_6 125.7 . . ?
Fe4_11 C4_6 H4_6 126.5 . . ?
C4_6 C5_6 C1_6 109.6(3) . . ?
C4_6 C5_6 C1_2 120.4(3) . . ?
C1_6 C5_6 C1_2 129.8(3) . . ?
C4_6 C5_6 Fe4_11 69.63(17) . . ?
C1_6 C5_6 Fe4_11 71.21(16) . . ?
C1_2 C5_6 Fe4_11 121.26(19) . . ?
C5_7 C1_7 C2_7 108.1(3) . . ?
C5_7 C1_7 Fe3_11 70.03(19) . . ?
C2_7 C1_7 Fe3_11 69.74(19) . . ?
C5_7 C1_7 H1_7 125.9 . . ?
C2_7 C1_7 H1_7 125.9 . . ?
Fe3_11 C1_7 H1_7 125.9 . . ?
C3_7 C2_7 C1_7 107.4(3) . . ?
C3_7 C2_7 Fe3_11 70.11(19) . . ?
C1_7 C2_7 Fe3_11 69.3(2) . . ?
C3_7 C2_7 H2_7 126.3 . . ?
C1_7 C2_7 H2_7 126.3 . . ?
Fe3_11 C2_7 H2_7 125.9 . . ?
C4_7 C3_7 C2_7 108.1(3) . . ?
C4_7 C3_7 Fe3_11 69.55(19) . . ?
C2_7 C3_7 Fe3_11 69.31(19) . . ?
C4_7 C3_7 H3_7 125.9 . . ?
C2_7 C3_7 H3_7 125.9 . . ?
Fe3_11 C3_7 H3_7 126.8 . . ?
C3_7 C4_7 C5_7 108.1(3) . . ?
C3_7 C4_7 Fe3_11 70.12(18) . . ?
C5_7 C4_7 Fe3_11 69.60(18) . . ?
C3_7 C4_7 H4_7 126.0 . . ?
C5_7 C4_7 H4_7 126.0 . . ?
Fe3_11 C4_7 H4_7 125.9 . . ?
C1_7 C5_7 C4_7 108.2(3) . . ?
C1_7 C5_7 Fe3_11 69.6(2) . . ?
C4_7 C5_7 Fe3_11 69.86(19) . . ?
C1_7 C5_7 H5_7 125.9 . . ?
C4_7 C5_7 H5_7 125.9 . . ?
Fe3_11 C5_7 H5_7 126.2 . . ?
C2_8 C1_8 C5_8 104.6(3) . . ?
C2_8 C1_8 Al1_11 126.3(2) . . ?
C5_8 C1_8 Al1_11 128.2(2) . . ?
C2_8 C1_8 Fe3_11 68.54(17) . . ?
C5_8 C1_8 Fe3_11 67.64(17) . . ?
Al1_11 C1_8 Fe3_11 135.67(15) . . ?
C3_8 C2_8 C1_8 109.4(3) . . ?
C3_8 C2_8 C1_1 121.5(9) . . ?
C1_8 C2_8 C1_1 129.0(9) . . ?
C3_8 C2_8 C1_111 123.0(12) . . ?
C1_8 C2_8 C1_111 127.6(12) . . ?
C3_8 C2_8 Fe3_11 69.09(18) . . ?
C1_8 C2_8 Fe3_11 70.60(17) . . ?
C1_1 C2_8 Fe3_11 127.2(8) . . ?
C1_111 C2_8 Fe3_11 127.2(11) . . ?
C4_8 C3_8 C2_8 107.9(3) . . ?
C4_8 C3_8 Fe3_11 69.40(18) . . ?
C2_8 C3_8 Fe3_11 69.85(17) . . ?
C4_8 C3_8 H3_8 126.1 . . ?
C2_8 C3_8 H3_8 126.1 . . ?
Fe3_11 C3_8 H3_8 126.3 . . ?
C3_8 C4_8 C5_8 108.7(3) . . ?
C3_8 C4_8 Fe3_11 70.46(18) . . ?
C5_8 C4_8 Fe3_11 69.77(18) . . ?
C3_8 C4_8 H4_8 125.7 . . ?
C5_8 C4_8 H4_8 125.7 . . ?
Fe3_11 C4_8 H4_8 125.7 . . ?
C4_8 C5_8 C1_8 109.4(3) . . ?
C4_8 C5_8 C1_3 121.7(3) . . ?
C1_8 C5_8 C1_3 128.8(3) . . ?
C4_8 C5_8 Fe3_11 69.33(17) . . ?
C1_8 C5_8 Fe3_11 71.02(17) . . ?
C1_3 C5_8 Fe3_11 127.2(2) . . ?
N5_9 C1_9 N2_9 103.5(3) . . ?
N5_9 C1_9 Al1_11 126.2(2) . . ?
N2_9 C1_9 Al1_11 129.8(2) . . ?
C1_9 N2_9 C3_9 111.9(3) . . ?
C1_9 N2_9 C9_9 125.0(3) . . ?
C3_9 N2_9 C9_9 123.0(3) . . ?
C4_9 C3_9 N2_9 106.6(3) . . ?
C4_9 C3_9 C8_9 131.0(3) . . ?
N2_9 C3_9 C8_9 122.4(3) . . ?
C3_9 C4_9 N5_9 106.1(3) . . ?
C3_9 C4_9 C7_9 131.5(3) . . ?
N5_9 C4_9 C7_9 122.3(3) . . ?
C1_9 N5_9 C4_9 111.9(3) . . ?
C1_9 N5_9 C6_9 124.4(3) . . ?
C4_9 N5_9 C6_9 123.6(3) . . ?
N5_9 C6_9 H6A_9 109.5 . . ?
N5_9 C6_9 H6B_9 109.5 . . ?
H6A_9 C6_9 H6B_9 109.5 . . ?
N5_9 C6_9 H6C_9 109.5 . . ?
H6A_9 C6_9 H6C_9 109.5 . . ?
H6B_9 C6_9 H6C_9 109.5 . . ?
C4_9 C7_9 H7A_9 109.5 . . ?
C4_9 C7_9 H7B_9 109.5 . . ?
H7A_9 C7_9 H7B_9 109.5 . . ?
C4_9 C7_9 H7C_9 109.5 . . ?
H7A_9 C7_9 H7C_9 109.5 . . ?
H7B_9 C7_9 H7C_9 109.5 . . ?
C3_9 C8_9 H8A_9 109.5 . . ?
C3_9 C8_9 H8B_9 109.5 . . ?
H8A_9 C8_9 H8B_9 109.5 . . ?
C3_9 C8_9 H8C_9 109.5 . . ?
H8A_9 C8_9 H8C_9 109.5 . . ?
H8B_9 C8_9 H8C_9 109.5 . . ?
N2_9 C9_9 H9A_9 109.5 . . ?
N2_9 C9_9 H9B_9 109.5 . . ?
H9A_9 C9_9 H9B_9 109.5 . . ?
N2_9 C9_9 H9C_9 109.5 . . ?
H9A_9 C9_9 H9C_9 109.5 . . ?
H9B_9 C9_9 H9C_9 109.5 . . ?
N2_10 C1_10 N5_10 104.8(2) . . ?
N2_10 C1_10 Al2_11 131.3(2) . . ?
N5_10 C1_10 Al2_11 123.1(2) . . ?
C1_10 N2_10 C3_10 111.7(3) . . ?
C1_10 N2_10 C10_10 123.5(3) . . ?
C3_10 N2_10 C10_10 124.8(3) . . ?
C4_10 C3_10 N2_10 105.8(3) . . ?
C4_10 C3_10 C9_10 132.3(3) . . ?
N2_10 C3_10 C9_10 121.9(3) . . ?
C3_10 C4_10 N5_10 107.3(3) . . ?
C3_10 C4_10 C8_10 130.7(3) . . ?
N5_10 C4_10 C8_10 121.9(3) . . ?
C1_10 N5_10 C4_10 110.4(3) . . ?
C1_10 N5_10 C6_10 125.5(2) . . ?
C4_10 N5_10 C6_10 124.1(3) . . ?
N5_10 C6_10 Al1_11 113.1(2) . . ?
N5_10 C6_10 H6A_10 109.0 . . ?
Al1_11 C6_10 H6A_10 109.0 . . ?
N5_10 C6_10 H6AB_10 109.0 . . ?
Al1_11 C6_10 H6AB_10 109.0 . . ?
H6A_10 C6_10 H6AB_10 107.8 . . ?
C4_10 C8_10 H8A_10 109.5 . . ?
C4_10 C8_10 H8B_10 109.5 . . ?
H8A_10 C8_10 H8B_10 109.5 . . ?
C4_10 C8_10 H8C_10 109.5 . . ?
H8A_10 C8_10 H8C_10 109.5 . . ?
H8B_10 C8_10 H8C_10 109.5 . . ?
C3_10 C9_10 H9A_10 109.5 . . ?
C3_10 C9_10 H9B_10 109.5 . . ?
H9A_10 C9_10 H9B_10 109.5 . . ?
C3_10 C9_10 H9C_10 109.5 . . ?
H9A_10 C9_10 H9C_10 109.5 . . ?
H9B_10 C9_10 H9C_10 109.5 . . ?
N2_10 C10_10 H10A_10 109.5 . . ?
N2_10 C10_10 H10B_10 109.5 . . ?
H10A_10 C10_10 H10B_10 109.5 . . ?
N2_10 C10_10 H10C_10 109.5 . . ?
H10A_10 C10_10 H10C_10 109.5 . . ?
H10B_10 C10_10 H10C_10 109.5 . . ?
C1_8 Al1_11 C6_10 103.23(13) . . ?
C1_8 Al1_11 C1_9 102.02(12) . . ?
C6_10 Al1_11 C1_9 99.60(13) . . ?
C1_8 Al1_11 Al2_11 136.42(10) . . ?
C6_10 Al1_11 Al2_11 92.84(9) . . ?
C1_9 Al1_11 Al2_11 114.99(10) . . ?
C1_6 Al2_11 C1_10 114.86(13) . . ?
C1_6 Al2_11 Al1_11 123.30(9) . . ?
C1_10 Al2_11 Al1_11 84.30(9) . . ?
C1_6 Al2_11 H1_11 108.4(12) . . ?
C1_10 Al2_11 H1_11 99.0(11) . . ?
Al1_11 Al2_11 H1_11 121.0(12) . . ?
C4_8 Fe3_11 C1_7 125.69(15) . . ?
C4_8 Fe3_11 C5_8 40.90(12) . . ?
C1_7 Fe3_11 C5_8 106.99(14) . . ?
C4_8 Fe3_11 C5_7 106.80(15) . . ?
C1_7 Fe3_11 C5_7 40.36(15) . . ?
C5_8 Fe3_11 C5_7 118.26(14) . . ?
C4_8 Fe3_11 C2_7 164.03(14) . . ?
C1_7 Fe3_11 C2_7 40.95(15) . . ?
C5_8 Fe3_11 C2_7 126.70(13) . . ?
C5_7 Fe3_11 C2_7 68.35(15) . . ?
C4_8 Fe3_11 C4_7 118.66(14) . . ?
C1_7 Fe3_11 C4_7 68.16(14) . . ?
C5_8 Fe3_11 C4_7 152.70(14) . . ?
C5_7 Fe3_11 C4_7 40.55(14) . . ?
C2_7 Fe3_11 C4_7 68.27(14) . . ?
C4_8 Fe3_11 C3_8 40.13(13) . . ?
C1_7 Fe3_11 C3_8 162.86(15) . . ?
C5_8 Fe3_11 C3_8 68.28(13) . . ?
C5_7 Fe3_11 C3_8 126.01(14) . . ?
C2_7 Fe3_11 C3_8 154.86(14) . . ?
C4_7 Fe3_11 C3_8 108.02(14) . . ?
C4_8 Fe3_11 C3_7 153.36(14) . . ?
C1_7 Fe3_11 C3_7 68.29(15) . . ?
C5_8 Fe3_11 C3_7 165.04(13) . . ?
C5_7 Fe3_11 C3_7 68.01(14) . . ?
C2_7 Fe3_11 C3_7 40.59(14) . . ?
C4_7 Fe3_11 C3_7 40.33(14) . . ?
C3_8 Fe3_11 C3_7 120.40(14) . . ?
C4_8 Fe3_11 C2_8 68.27(13) . . ?
C1_7 Fe3_11 C2_8 154.21(14) . . ?
C5_8 Fe3_11 C2_8 68.21(13) . . ?
C5_7 Fe3_11 C2_8 164.69(13) . . ?
C2_7 Fe3_11 C2_8 120.30(14) . . ?
C4_7 Fe3_11 C2_8 127.84(13) . . ?
C3_8 Fe3_11 C2_8 41.06(13) . . ?
C3_7 Fe3_11 C2_8 109.46(13) . . ?
C4_8 Fe3_11 C1_8 69.59(13) . . ?
C1_7 Fe3_11 C1_8 118.60(13) . . ?
C5_8 Fe3_11 C1_8 41.34(12) . . ?
C5_7 Fe3_11 C1_8 152.74(13) . . ?
C2_7 Fe3_11 C1_8 107.33(13) . . ?
C4_7 Fe3_11 C1_8 165.03(13) . . ?
C3_8 Fe3_11 C1_8 69.51(12) . . ?
C3_7 Fe3_11 C1_8 127.22(13) . . ?
C2_8 Fe3_11 C1_8 40.86(12) . . ?
C5_6 Fe4_11 C4_6 40.83(12) . . ?
C5_6 Fe4_11 C3_6 68.69(12) . . ?
C4_6 Fe4_11 C3_6 40.52(12) . . ?
C5_6 Fe4_11 C1_5 154.15(13) . . ?
C4_6 Fe4_11 C1_5 164.46(13) . . ?
C3_6 Fe4_11 C1_5 127.93(13) . . ?
C5_6 Fe4_11 C3_5 123.84(13) . . ?
C4_6 Fe4_11 C3_5 107.48(13) . . ?
C3_6 Fe4_11 C3_5 121.39(14) . . ?
C1_5 Fe4_11 C3_5 68.05(13) . . ?
C5_6 Fe4_11 C4_5 105.28(13) . . ?
C4_6 Fe4_11 C4_5 119.15(14) . . ?
C3_6 Fe4_11 C4_5 154.92(14) . . ?
C1_5 Fe4_11 C4_5 67.84(14) . . ?
C3_5 Fe4_11 C4_5 40.50(15) . . ?
C5_6 Fe4_11 C5_5 118.47(13) . . ?
C4_6 Fe4_11 C5_5 153.60(13) . . ?
C3_6 Fe4_11 C5_5 164.03(13) . . ?
C1_5 Fe4_11 C5_5 40.20(14) . . ?
C3_5 Fe4_11 C5_5 68.04(14) . . ?
C4_5 Fe4_11 C5_5 40.42(14) . . ?
C5_6 Fe4_11 C2_5 162.07(13) . . ?
C4_6 Fe4_11 C2_5 126.31(13) . . ?
C3_6 Fe4_11 C2_5 109.55(14) . . ?
C1_5 Fe4_11 C2_5 40.72(13) . . ?
C3_5 Fe4_11 C2_5 40.66(14) . . ?
C4_5 Fe4_11 C2_5 68.34(14) . . ?
C5_5 Fe4_11 C2_5 68.28(14) . . ?
C5_6 Fe4_11 C2_6 68.32(11) . . ?
C4_6 Fe4_11 C2_6 68.14(11) . . ?
C3_6 Fe4_11 C2_6 40.82(12) . . ?
C1_5 Fe4_11 C2_6 109.88(12) . . ?
C3_5 Fe4_11 C2_6 157.37(14) . . ?
C4_5 Fe4_11 C2_6 161.48(14) . . ?
C5_5 Fe4_11 C2_6 125.96(13) . . ?
C2_5 Fe4_11 C2_6 122.83(13) . . ?
C5_6 Fe4_11 C1_6 41.44(11) . . ?
C4_6 Fe4_11 C1_6 69.55(12) . . ?
C3_6 Fe4_11 C1_6 69.70(12) . . ?
C1_5 Fe4_11 C1_6 119.82(12) . . ?
C3_5 Fe4_11 C1_6 160.41(13) . . ?
C4_5 Fe4_11 C1_6 122.80(14) . . ?
C5_5 Fe4_11 C1_6 105.56(13) . . ?
C2_5 Fe4_11 C1_6 156.12(12) . . ?
C2_6 Fe4_11 C1_6 41.01(11) . . ?
C2_12 C1_12 H1A_12 109.5 . . ?
C2_12 C1_12 H1B_12 109.5 . . ?
H1A_12 C1_12 H1B_12 109.5 . . ?
C2_12 C1_12 H1C_12 109.5 . . ?
H1A_12 C1_12 H1C_12 109.5 . . ?
H1B_12 C1_12 H1C_12 109.5 . . ?
C3_12 C2_12 C1_12 113.6(4) . . ?
C3_12 C2_12 H2A_12 108.9 . . ?
C1_12 C2_12 H2A_12 108.9 . . ?
C3_12 C2_12 H2AB_12 108.9 . . ?
C1_12 C2_12 H2AB_12 108.8 . . ?
H2A_12 C2_12 H2AB_12 107.7 . . ?
C2_12 C3_12 C4_12 115.9(4) . . ?
C2_12 C3_12 H3A_12 108.3 . . ?
C4_12 C3_12 H3A_12 108.3 . . ?
C2_12 C3_12 H3AB_12 108.3 . . ?
C4_12 C3_12 H3AB_12 108.3 . . ?
H3A_12 C3_12 H3AB_12 107.4 . . ?
C5_12 C4_12 C3_12 117.0(4) . . ?
C5_12 C4_12 H4A_12 108.0 . . ?
C3_12 C4_12 H4A_12 108.0 . . ?
C5_12 C4_12 H4AB_12 108.0 . . ?
C3_12 C4_12 H4AB_12 108.0 . . ?
H4A_12 C4_12 H4AB_12 107.3 . . ?
C4_12 C5_12 C6_12 114.3(4) . . ?
C4_12 C5_12 H5A_12 108.7 . . ?
C6_12 C5_12 H5A_12 108.7 . . ?
C4_12 C5_12 H5AB_12 108.7 . . ?
C6_12 C5_12 H5AB_12 108.7 . . ?
H5A_12 C5_12 H5AB_12 107.6 . . ?
C5_12 C6_12 H6A_12 109.5 . . ?
C5_12 C6_12 H6B_12 109.5 . . ?
H6A_12 C6_12 H6B_12 109.5 . . ?
C5_12 C6_12 H6C_12 109.5 . . ?
H6A_12 C6_12 H6C_12 109.5 . . ?
H6B_12 C6_12 H6C_12 109.5 . . ?

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
C6_1 C1_1 C2_1 C3_1 6.1(18) . . . . ?
C2_8 C1_1 C2_1 C3_1 -177.0(14) . . . . ?
C1_1 C2_1 C3_1 C4_1 -0.6(14) . . . . ?
C1_1 C2_1 C3_1 C11_1 179.3(13) . . . . ?
C2_1 C3_1 C4_1 C5_1 -0.8(14) . . . . ?
C11_1 C3_1 C4_1 C5_1 179.3(12) . . . . ?
C3_1 C4_1 C5_1 C6_1 -3.4(19) . . . . ?
C3_1 C4_1 C5_1 C7_1 174.1(10) . . . . ?
C4_1 C5_1 C6_1 C1_1 9.2(17) . . . . ?
C7_1 C5_1 C6_1 C1_1 -168.2(17) . . . . ?
C2_1 C1_1 C6_1 C5_1 -10.5(16) . . . . ?
C2_8 C1_1 C6_1 C5_1 173(2) . . . . ?
C6_1 C5_1 C7_1 C8_1 -146.1(15) . . . . ?
C4_1 C5_1 C7_1 C8_1 36.5(18) . . . . ?
C6_1 C5_1 C7_1 C10_1 -24.1(19) . . . . ?
C4_1 C5_1 C7_1 C10_1 158.5(15) . . . . ?
C6_1 C5_1 C7_1 C9_1 95.2(16) . . . . ?
C4_1 C5_1 C7_1 C9_1 -82.2(17) . . . . ?
C4_1 C3_1 C11_1 C14_1 -173.1(8) . . . . ?
C2_1 C3_1 C11_1 C14_1 7.0(10) . . . . ?
C4_1 C3_1 C11_1 C13_1 -51.7(8) . . . . ?
C2_1 C3_1 C11_1 C13_1 128.4(7) . . . . ?
C4_1 C3_1 C11_1 C12_1 68.0(9) . . . . ?
C2_1 C3_1 C11_1 C12_1 -111.9(8) . . . . ?
C6_111 C1_111 C2_111 C3_111 2(2) . . . . ?
C2_8 C1_111 C2_111 C3_111 168(3) . . . . ?
C1_111 C2_111 C3_111 C4_111 -1(2) . . . . ?
C1_111 C2_111 C3_111 C11_111 -169(2) . . . . ?
C2_111 C3_111 C4_111 C5_111 3(2) . . . . ?
C11_111 C3_111 C4_111 C5_111 169.3(16) . . . . ?
C3_111 C4_111 C5_111 C6_111 -5(2) . . . . ?
C3_111 C4_111 C5_111 C7_111 179.3(16) . . . . ?
C4_111 C5_111 C6_111 C1_111 6(2) . . . . ?
C7_111 C5_111 C6_111 C1_111 -178.6(18) . . . . ?
C2_111 C1_111 C6_111 C5_111 -4(3) . . . . ?
C2_8 C1_111 C6_111 C5_111 -172.1(17) . . . . ?
C6_111 C5_111 C7_111 C8_111 -176.7(10) . . . . ?
C4_111 C5_111 C7_111 C8_111 -1.3(13) . . . . ?
C6_111 C5_111 C7_111 C9_111 61.8(12) . . . . ?
C4_111 C5_111 C7_111 C9_111 -122.8(11) . . . . ?
C6_111 C5_111 C7_111 C10_111 -58.5(11) . . . . ?
C4_111 C5_111 C7_111 C10_111 116.9(10) . . . . ?
C2_111 C3_111 C11_111 C12_111 -155.7(18) . . . . ?
C4_111 C3_111 C11_111 C12_111 38(3) . . . . ?
C2_111 C3_111 C11_111 C14_111 -35(2) . . . . ?
C4_111 C3_111 C11_111 C14_111 159(2) . . . . ?
C2_111 C3_111 C11_111 C13_111 85(2) . . . . ?
C4_111 C3_111 C11_111 C13_111 -82(2) . . . . ?
C6_2 C1_2 C2_2 C3_2 2.7(4) . . . . ?
C5_6 C1_2 C2_2 C3_2 -170.8(3) . . . . ?
C1_2 C2_2 C3_2 C4_2 -1.6(4) . . . . ?
C1_2 C2_2 C3_2 C11_2 175.1(3) . . . . ?
C2_2 C3_2 C4_2 C5_2 0.2(5) . . . . ?
C11_2 C3_2 C4_2 C5_2 -176.5(3) . . . . ?
C3_2 C4_2 C5_2 C6_2 0.0(5) . . . . ?
C3_2 C4_2 C5_2 C7_2 177.7(3) . . . . ?
C4_2 C5_2 C6_2 C1_2 1.1(4) . . . . ?
C7_2 C5_2 C6_2 C1_2 -176.5(3) . . . . ?
C2_2 C1_2 C6_2 C5_2 -2.4(4) . . . . ?
C5_6 C1_2 C6_2 C5_2 171.2(3) . . . . ?
C6_2 C5_2 C7_2 C9_2 113.6(3) . . . . ?
C4_2 C5_2 C7_2 C9_2 -64.0(4) . . . . ?
C6_2 C5_2 C7_2 C8_2 -7.0(4) . . . . ?
C4_2 C5_2 C7_2 C8_2 175.4(3) . . . . ?
C6_2 C5_2 C7_2 C10_2 -127.7(3) . . . . ?
C4_2 C5_2 C7_2 C10_2 54.7(4) . . . . ?
C2_2 C3_2 C11_2 C14_2 7.0(4) . . . . ?
C4_2 C3_2 C11_2 C14_2 -176.4(3) . . . . ?
C2_2 C3_2 C11_2 C12_2 127.7(3) . . . . ?
C4_2 C3_2 C11_2 C12_2 -55.7(4) . . . . ?
C2_2 C3_2 C11_2 C13_2 -112.8(3) . . . . ?
C4_2 C3_2 C11_2 C13_2 63.8(4) . . . . ?
C6_3 C1_3 C2_3 C3_3 -0.6(4) . . . . ?
C5_8 C1_3 C2_3 C3_3 177.4(3) . . . . ?
C1_3 C2_3 C3_3 C4_3 -0.2(4) . . . . ?
C1_3 C2_3 C3_3 C11_3 178.8(3) . . . . ?
C2_3 C3_3 C4_3 C5_3 0.1(4) . . . . ?
C11_3 C3_3 C4_3 C5_3 -178.8(3) . . . . ?
C3_3 C4_3 C5_3 C6_3 0.7(5) . . . . ?
C3_3 C4_3 C5_3 C7_3 -179.3(3) . . . . ?
C2_3 C1_3 C6_3 C5_3 1.4(4) . . . . ?
C5_8 C1_3 C6_3 C5_3 -176.4(3) . . . . ?
C4_3 C5_3 C6_3 C1_3 -1.5(4) . . . . ?
C7_3 C5_3 C6_3 C1_3 178.5(3) . . . . ?
C6_3 C5_3 C7_3 C8_3 -26.2(4) . . . . ?
C4_3 C5_3 C7_3 C8_3 153.7(3) . . . . ?
C6_3 C5_3 C7_3 C9_3 93.2(4) . . . . ?
C4_3 C5_3 C7_3 C9_3 -86.9(4) . . . . ?
C6_3 C5_3 C7_3 C10_3 -146.0(3) . . . . ?
C4_3 C5_3 C7_3 C10_3 33.9(4) . . . . ?
C2_3 C3_3 C11_3 C13_3 54.7(4) . . . . ?
C4_3 C3_3 C11_3 C13_3 -126.4(3) . . . . ?
C2_3 C3_3 C11_3 C14_3 -65.2(4) . . . . ?
C4_3 C3_3 C11_3 C14_3 113.7(3) . . . . ?
C2_3 C3_3 C11_3 C12_3 175.1(3) . . . . ?
C4_3 C3_3 C11_3 C12_3 -6.0(4) . . . . ?
C6_4 C1_4 C2_4 C3_4 0.4(4) . . . . ?
C2_6 C1_4 C2_4 C3_4 175.0(3) . . . . ?
C1_4 C2_4 C3_4 C4_4 -1.5(5) . . . . ?
C1_4 C2_4 C3_4 C11_4 179.4(3) . . . . ?
C2_4 C3_4 C4_4 C5_4 1.2(5) . . . . ?
C11_4 C3_4 C4_4 C5_4 -179.7(3) . . . . ?
C3_4 C4_4 C5_4 C6_4 0.4(5) . . . . ?
C3_4 C4_4 C5_4 C7_4 -176.5(3) . . . . ?
C2_4 C1_4 C6_4 C5_4 1.3(4) . . . . ?
C2_6 C1_4 C6_4 C5_4 -173.4(3) . . . . ?
C4_4 C5_4 C6_4 C1_4 -1.6(4) . . . . ?
C7_4 C5_4 C6_4 C1_4 175.2(3) . . . . ?
C4_4 C5_4 C7_4 C10_4 -172.8(3) . . . . ?
C6_4 C5_4 C7_4 C10_4 10.4(4) . . . . ?
C4_4 C5_4 C7_4 C9_4 -51.8(4) . . . . ?
C6_4 C5_4 C7_4 C9_4 131.4(3) . . . . ?
C4_4 C5_4 C7_4 C8_4 68.3(4) . . . . ?
C6_4 C5_4 C7_4 C8_4 -108.5(3) . . . . ?
C2_4 C3_4 C11_4 C14_4 -8.7(5) . . . . ?
C4_4 C3_4 C11_4 C14_4 172.2(3) . . . . ?
C2_4 C3_4 C11_4 C13_4 112.5(4) . . . . ?
C4_4 C3_4 C11_4 C13_4 -66.6(4) . . . . ?
C2_4 C3_4 C11_4 C12_4 -128.4(3) . . . . ?
C4_4 C3_4 C11_4 C12_4 52.6(4) . . . . ?
C5_5 C1_5 C2_5 C3_5 -0.2(3) . . . . ?
Fe4_11 C1_5 C2_5 C3_5 -59.6(2) . . . . ?
C5_5 C1_5 C2_5 Fe4_11 59.5(2) . . . . ?
C1_5 C2_5 C3_5 C4_5 0.1(3) . . . . ?
Fe4_11 C2_5 C3_5 C4_5 -59.5(2) . . . . ?
C1_5 C2_5 C3_5 Fe4_11 59.6(2) . . . . ?
C2_5 C3_5 C4_5 C5_5 -0.1(4) . . . . ?
Fe4_11 C3_5 C4_5 C5_5 -59.5(2) . . . . ?
C2_5 C3_5 C4_5 Fe4_11 59.5(2) . . . . ?
C2_5 C1_5 C5_5 C4_5 0.1(3) . . . . ?
Fe4_11 C1_5 C5_5 C4_5 59.5(2) . . . . ?
C2_5 C1_5 C5_5 Fe4_11 -59.3(2) . . . . ?
C3_5 C4_5 C5_5 C1_5 -0.1(4) . . . . ?
Fe4_11 C4_5 C5_5 C1_5 -59.5(2) . . . . ?
C3_5 C4_5 C5_5 Fe4_11 59.4(2) . . . . ?
C5_6 C1_6 C2_6 C3_6 0.1(3) . . . . ?
Al2_11 C1_6 C2_6 C3_6 -174.5(2) . . . . ?
Fe4_11 C1_6 C2_6 C3_6 58.1(2) . . . . ?
C5_6 C1_6 C2_6 C1_4 178.4(3) . . . . ?
Al2_11 C1_6 C2_6 C1_4 3.8(4) . . . . ?
Fe4_11 C1_6 C2_6 C1_4 -123.5(3) . . . . ?
C5_6 C1_6 C2_6 Fe4_11 -58.07(18) . . . . ?
Al2_11 C1_6 C2_6 Fe4_11 127.3(2) . . . . ?
C6_4 C1_4 C2_6 C3_6 122.8(3) . . . . ?
C2_4 C1_4 C2_6 C3_6 -51.8(4) . . . . ?
C6_4 C1_4 C2_6 C1_6 -55.5(4) . . . . ?
C2_4 C1_4 C2_6 C1_6 130.0(3) . . . . ?
C6_4 C1_4 C2_6 Fe4_11 -151.4(2) . . . . ?
C2_4 C1_4 C2_6 Fe4_11 34.0(4) . . . . ?
C1_6 C2_6 C3_6 C4_6 0.6(3) . . . . ?
C1_4 C2_6 C3_6 C4_6 -177.9(2) . . . . ?
Fe4_11 C2_6 C3_6 C4_6 59.8(2) . . . . ?
C1_6 C2_6 C3_6 Fe4_11 -59.2(2) . . . . ?
C1_4 C2_6 C3_6 Fe4_11 122.3(3) . . . . ?
C2_6 C3_6 C4_6 C5_6 -1.1(3) . . . . ?
Fe4_11 C3_6 C4_6 C5_6 58.9(2) . . . . ?
C2_6 C3_6 C4_6 Fe4_11 -60.0(2) . . . . ?
C3_6 C4_6 C5_6 C1_6 1.1(3) . . . . ?
Fe4_11 C4_6 C5_6 C1_6 60.22(19) . . . . ?
C3_6 C4_6 C5_6 C1_2 -174.2(2) . . . . ?
Fe4_11 C4_6 C5_6 C1_2 -115.1(3) . . . . ?
C3_6 C4_6 C5_6 Fe4_11 -59.1(2) . . . . ?
C2_6 C1_6 C5_6 C4_6 -0.7(3) . . . . ?
Al2_11 C1_6 C5_6 C4_6 174.0(2) . . . . ?
Fe4_11 C1_6 C5_6 C4_6 -59.3(2) . . . . ?
C2_6 C1_6 C5_6 C1_2 174.0(3) . . . . ?
Al2_11 C1_6 C5_6 C1_2 -11.3(4) . . . . ?
Fe4_11 C1_6 C5_6 C1_2 115.5(3) . . . . ?
C2_6 C1_6 C5_6 Fe4_11 58.53(18) . . . . ?
Al2_11 C1_6 C5_6 Fe4_11 -126.7(2) . . . . ?
C6_2 C1_2 C5_6 C4_6 -27.8(4) . . . . ?
C2_2 C1_2 C5_6 C4_6 145.6(3) . . . . ?
C6_2 C1_2 C5_6 C1_6 158.0(3) . . . . ?
C2_2 C1_2 C5_6 C1_6 -28.6(4) . . . . ?
C6_2 C1_2 C5_6 Fe4_11 -111.1(3) . . . . ?
C2_2 C1_2 C5_6 Fe4_11 62.3(4) . . . . ?
C5_7 C1_7 C2_7 C3_7 -0.2(4) . . . . ?
Fe3_11 C1_7 C2_7 C3_7 -60.0(2) . . . . ?
C5_7 C1_7 C2_7 Fe3_11 59.8(2) . . . . ?
C1_7 C2_7 C3_7 C4_7 0.6(4) . . . . ?
Fe3_11 C2_7 C3_7 C4_7 -58.9(2) . . . . ?
C1_7 C2_7 C3_7 Fe3_11 59.5(2) . . . . ?
C2_7 C3_7 C4_7 C5_7 -0.7(4) . . . . ?
Fe3_11 C3_7 C4_7 C5_7 -59.5(2) . . . . ?
C2_7 C3_7 C4_7 Fe3_11 58.7(2) . . . . ?
C2_7 C1_7 C5_7 C4_7 -0.2(4) . . . . ?
Fe3_11 C1_7 C5_7 C4_7 59.4(2) . . . . ?
C2_7 C1_7 C5_7 Fe3_11 -59.6(2) . . . . ?
C3_7 C4_7 C5_7 C1_7 0.6(4) . . . . ?
Fe3_11 C4_7 C5_7 C1_7 -59.2(2) . . . . ?
C3_7 C4_7 C5_7 Fe3_11 59.8(2) . . . . ?
C5_8 C1_8 C2_8 C3_8 0.0(3) . . . . ?
Al1_11 C1_8 C2_8 C3_8 -170.0(2) . . . . ?
Fe3_11 C1_8 C2_8 C3_8 58.3(2) . . . . ?
C5_8 C1_8 C2_8 C1_1 179.0(10) . . . . ?
Al1_11 C1_8 C2_8 C1_1 9.0(10) . . . . ?
Fe3_11 C1_8 C2_8 C1_1 -122.7(10) . . . . ?
C5_8 C1_8 C2_8 C1_111 179.1(13) . . . . ?
Al1_11 C1_8 C2_8 C1_111 9.2(13) . . . . ?
Fe3_11 C1_8 C2_8 C1_111 -122.5(13) . . . . ?
C5_8 C1_8 C2_8 Fe3_11 -58.33(19) . . . . ?
Al1_11 C1_8 C2_8 Fe3_11 131.7(2) . . . . ?
C2_1 C1_1 C2_8 C3_8 62(2) . . . . ?
C6_1 C1_1 C2_8 C3_8 -121.7(12) . . . . ?
C2_1 C1_1 C2_8 C1_8 -117.3(15) . . . . ?
C6_1 C1_1 C2_8 C1_8 59.4(18) . . . . ?
C2_1 C1_1 C2_8 Fe3_11 148.1(13) . . . . ?
C6_1 C1_1 C2_8 Fe3_11 -35.1(19) . . . . ?
C2_111 C1_111 C2_8 C3_8 -119.8(16) . . . . ?
C6_111 C1_111 C2_8 C3_8 47(3) . . . . ?
C2_111 C1_111 C2_8 C1_8 61(3) . . . . ?
C6_111 C1_111 C2_8 C1_8 -132.0(17) . . . . ?
C2_111 C1_111 C2_8 Fe3_11 -32(3) . . . . ?
C6_111 C1_111 C2_8 Fe3_11 134.7(15) . . . . ?
C1_8 C2_8 C3_8 C4_8 0.0(3) . . . . ?
C1_1 C2_8 C3_8 C4_8 -179.1(9) . . . . ?
C1_111 C2_8 C3_8 C4_8 -179.2(12) . . . . ?
Fe3_11 C2_8 C3_8 C4_8 59.2(2) . . . . ?
C1_8 C2_8 C3_8 Fe3_11 -59.2(2) . . . . ?
C1_1 C2_8 C3_8 Fe3_11 121.7(9) . . . . ?
C1_111 C2_8 C3_8 Fe3_11 121.6(12) . . . . ?
C2_8 C3_8 C4_8 C5_8 0.1(4) . . . . ?
Fe3_11 C3_8 C4_8 C5_8 59.5(2) . . . . ?
C2_8 C3_8 C4_8 Fe3_11 -59.5(2) . . . . ?
C3_8 C4_8 C5_8 C1_8 -0.1(4) . . . . ?
Fe3_11 C4_8 C5_8 C1_8 59.9(2) . . . . ?
C3_8 C4_8 C5_8 C1_3 178.3(3) . . . . ?
Fe3_11 C4_8 C5_8 C1_3 -121.8(3) . . . . ?
C3_8 C4_8 C5_8 Fe3_11 -60.0(2) . . . . ?
C2_8 C1_8 C5_8 C4_8 0.1(3) . . . . ?
Al1_11 C1_8 C5_8 C4_8 169.8(2) . . . . ?
Fe3_11 C1_8 C5_8 C4_8 -58.9(2) . . . . ?
C2_8 C1_8 C5_8 C1_3 -178.1(3) . . . . ?
Al1_11 C1_8 C5_8 C1_3 -8.4(5) . . . . ?
Fe3_11 C1_8 C5_8 C1_3 122.9(3) . . . . ?
C2_8 C1_8 C5_8 Fe3_11 58.93(19) . . . . ?
Al1_11 C1_8 C5_8 Fe3_11 -131.3(2) . . . . ?
C2_3 C1_3 C5_8 C4_8 -40.0(4) . . . . ?
C6_3 C1_3 C5_8 C4_8 137.9(3) . . . . ?
C2_3 C1_3 C5_8 C1_8 138.0(3) . . . . ?
C6_3 C1_3 C5_8 C1_8 -44.1(5) . . . . ?
C2_3 C1_3 C5_8 Fe3_11 -127.0(3) . . . . ?
C6_3 C1_3 C5_8 Fe3_11 50.9(4) . . . . ?
N5_9 C1_9 N2_9 C3_9 0.3(3) . . . . ?
Al1_11 C1_9 N2_9 C3_9 -171.3(2) . . . . ?
N5_9 C1_9 N2_9 C9_9 -177.5(3) . . . . ?
Al1_11 C1_9 N2_9 C9_9 10.9(4) . . . . ?
C1_9 N2_9 C3_9 C4_9 0.2(4) . . . . ?
C9_9 N2_9 C3_9 C4_9 178.1(3) . . . . ?
C1_9 N2_9 C3_9 C8_9 179.5(3) . . . . ?
C9_9 N2_9 C3_9 C8_9 -2.7(5) . . . . ?
N2_9 C3_9 C4_9 N5_9 -0.6(4) . . . . ?
C8_9 C3_9 C4_9 N5_9 -179.7(4) . . . . ?
N2_9 C3_9 C4_9 C7_9 176.4(3) . . . . ?
C8_9 C3_9 C4_9 C7_9 -2.8(7) . . . . ?
N2_9 C1_9 N5_9 C4_9 -0.6(3) . . . . ?
Al1_11 C1_9 N5_9 C4_9 171.3(2) . . . . ?
N2_9 C1_9 N5_9 C6_9 175.9(3) . . . . ?
Al1_11 C1_9 N5_9 C6_9 -12.1(4) . . . . ?
C3_9 C4_9 N5_9 C1_9 0.8(4) . . . . ?
C7_9 C4_9 N5_9 C1_9 -176.5(3) . . . . ?
C3_9 C4_9 N5_9 C6_9 -175.8(3) . . . . ?
C7_9 C4_9 N5_9 C6_9 6.9(5) . . . . ?
N5_10 C1_10 N2_10 C3_10 -0.8(4) . . . . ?
Al2_11 C1_10 N2_10 C3_10 -170.5(3) . . . . ?
N5_10 C1_10 N2_10 C10_10 176.7(3) . . . . ?
Al2_11 C1_10 N2_10 C10_10 7.0(5) . . . . ?
C1_10 N2_10 C3_10 C4_10 1.1(4) . . . . ?
C10_10 N2_10 C3_10 C4_10 -176.3(3) . . . . ?
C1_10 N2_10 C3_10 C9_10 -178.8(4) . . . . ?
C10_10 N2_10 C3_10 C9_10 3.8(5) . . . . ?
N2_10 C3_10 C4_10 N5_10 -0.9(4) . . . . ?
C9_10 C3_10 C4_10 N5_10 178.9(4) . . . . ?
N2_10 C3_10 C4_10 C8_10 179.3(4) . . . . ?
C9_10 C3_10 C4_10 C8_10 -0.9(7) . . . . ?
N2_10 C1_10 N5_10 C4_10 0.2(4) . . . . ?
Al2_11 C1_10 N5_10 C4_10 171.0(2) . . . . ?
N2_10 C1_10 N5_10 C6_10 -179.8(3) . . . . ?
Al2_11 C1_10 N5_10 C6_10 -9.1(4) . . . . ?
C3_10 C4_10 N5_10 C1_10 0.4(4) . . . . ?
C8_10 C4_10 N5_10 C1_10 -179.8(3) . . . . ?
C3_10 C4_10 N5_10 C6_10 -179.5(3) . . . . ?
C8_10 C4_10 N5_10 C6_10 0.3(5) . . . . ?
C1_10 N5_10 C6_10 Al1_11 -0.6(4) . . . . ?
C4_10 N5_10 C6_10 Al1_11 179.3(3) . . . . ?
C1_12 C2_12 C3_12 C4_12 -178.3(4) . . . . ?
C2_12 C3_12 C4_12 C5_12 -177.0(4) . . . . ?
C3_12 C4_12 C5_12 C6_12 -178.5(4) . . . . ?

_refine_diff_density_max         0.605
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.075

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Test_1_a
_database_code_depnum_ccdc_archive 'CCDC 2166953'
loop_
_audit_author_name
_audit_author_address
'Debabrata Dhara'
; Institut fuer Anorganische Chemie    Universitaet Wuerzburg    Am Hubland    
Germany
;
_audit_update_record             
;
2022-04-17 deposited with the CCDC.	2022-08-01 downloaded from the CCDC.
;

_audit_creation_method           'CIF-fill 1.2x (K.Radacki, 2005-21)'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C90 H122 Al2 Fe2 N4'
_chemical_formula_sum            'C90 H122 Al2 Fe2 N4'
_chemical_formula_weight         1425.57

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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'

_cell_length_a                   19.856(8)
_cell_length_b                   14.800(4)
_cell_length_c                   29.131(10)
_cell_angle_alpha                90
_cell_angle_beta                 105.079(12)
_cell_angle_gamma                90
_cell_volume                     8266(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9492
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      30.44


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide loop and transferred to stream of cold nitrogen (Oxford Cryostream 800).
;
_diffrn_ambient_environment      N~2~
_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_F_000             3072
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.236
_exptl_crystal_size_min          0.145
_exptl_absorpt_coefficient_mu    0.417
_shelx_estimated_absorpt_T_min   0.834
_shelx_estimated_absorpt_T_max   0.942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5745
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Incoatec ImS 2.0'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8-Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 CPA
_diffrn_detector_type            'Photon II'
_diffrn_detector_area_resol_mean 7.5
_diffrn_reflns_number            221609
_diffrn_reflns_av_unetI/netI     0.0613
_diffrn_reflns_av_R_equivalents  0.0813
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         1.998
_diffrn_reflns_theta_max         32.534
_diffrn_reflns_theta_full        25.250
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             28967
_reflns_number_gt                18589
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'BIS 6.2.14 / APEX3 ver. 2019.1 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.40A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.40A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'

_refine_special_details          
;           
Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger. The structure has disordered tertiarybutyl 
moiety and Ferrocenyl moiety thus necessary restraints and constraints are applied
 to all these disordered atom. 
More specifically, the similarity restraint SIMU and the rigid bond restraint RIGU have been 
applied assuming that the atoms in these moieties move similarly both in direction and magnitude. 
The same distances restraint SAME has been used to make the similar  geometry of all disordered
 residues within their own class. After applying necessary restraints some of the 
ellipsoid are not properly shaped 
so EADP constraints has been applied to make their same ADP. There are some disagreeable
 reflections [ 0 1 1  1 0 2 -1 1 1  1 1 1 1 1 0 0 0 2 -1 0 2 -2 0 2  -6 3 15] which have
 been omitted.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0506P)²+3.5778P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         28967
_refine_ls_number_parameters     1142
_refine_ls_number_restraints     1692
_refine_ls_R_factor_all          0.0964
_refine_ls_R_factor_gt           0.0505
_refine_ls_wR_factor_ref         0.1347
_refine_ls_wR_factor_gt          0.1142
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      0.994
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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_24 Al 0.77951(2) 0.66448(3) 0.60237(2) 0.02632(10) Uani 1 1 d . . . . .
Al2_24 Al 0.69668(2) 0.78960(3) 0.55432(2) 0.02666(10) Uani 1 1 d D . . . .
H1_24 H 0.6720(10) 0.8588(12) 0.5875(6) 0.039(5) Uiso 1 1 d D . . . .
C1_1 C 0.73835(9) 0.85677(11) 0.50810(5) 0.0300(3) Uani 1 1 d . . . . .
C2_1 C 0.80267(9) 0.90900(11) 0.52149(5) 0.0299(3) Uani 1 1 d . . . . .
C3_1 C 0.82103(9) 0.93828(12) 0.47931(6) 0.0344(4) Uani 1 1 d . . . . .
H3_1 H 0.860662 0.973439 0.478327 0.041 Uiso 1 1 calc R U . . .
C4_1 C 0.77003(10) 0.90573(12) 0.43967(6) 0.0358(4) Uani 1 1 d . . . . .
H4_1 H 0.769564 0.914777 0.407299 0.043 Uiso 1 1 calc R U . . .
C5_1 C 0.71898(9) 0.85668(11) 0.45642(6) 0.0326(3) Uani 1 1 d . . . . .
Fe6_1 Fe 0.72573(2) 0.98775(2) 0.48038(2) 0.03231(6) Uani 1 1 d . . . . .
C7_1 C 0.69546(13) 1.07722(14) 0.52444(7) 0.0504(5) Uani 1 1 d . . . . .
H7_1 H 0.705178 1.072747 0.558059 0.060 Uiso 1 1 calc R U . . .
C8_1 C 0.73733(12) 1.12134(13) 0.49887(7) 0.0481(5) Uani 1 1 d . . . . .
H8_1 H 0.780175 1.151555 0.512194 0.058 Uiso 1 1 calc R U . . .
C9_1 C 0.70378(11) 1.11240(12) 0.44947(7) 0.0439(4) Uani 1 1 d . . . . .
H9_1 H 0.720413 1.135657 0.424061 0.053 Uiso 1 1 calc R U . . .
C10_1 C 0.64177(11) 1.06319(13) 0.44488(7) 0.0432(4) Uani 1 1 d . . . . .
H10_1 H 0.609122 1.047604 0.415872 0.052 Uiso 1 1 calc R U . . .
C11_1 C 0.63658(12) 1.04087(14) 0.49136(7) 0.0475(5) Uani 1 1 d . . . . .
H11_1 H 0.599989 1.007426 0.498835 0.057 Uiso 1 1 calc R U . . .
C1_3 C 0.60203(8) 0.73599(11) 0.51678(5) 0.0285(3) Uani 1 1 d . . . . .
N2_3 N 0.59035(7) 0.65794(9) 0.49137(4) 0.0295(3) Uani 1 1 d . . . . .
C3_3 C 0.51959(9) 0.63920(12) 0.47510(5) 0.0327(3) Uani 1 1 d . . . . .
C4_3 C 0.48587(9) 0.70646(12) 0.49148(6) 0.0333(3) Uani 1 1 d . . . . .
N5_3 N 0.53725(7) 0.76502(9) 0.51644(5) 0.0308(3) Uani 1 1 d . . . . .
C6_3 C 0.52174(9) 0.84956(12) 0.53727(6) 0.0373(4) Uani 1 1 d . . . . .
H6A_3 H 0.501671 0.892700 0.511876 0.056 Uiso 1 1 calc R U . . .
H6B_3 H 0.564804 0.874593 0.557811 0.056 Uiso 1 1 calc R U . . .
H6C_3 H 0.488308 0.838193 0.556129 0.056 Uiso 1 1 calc R U . . .
C7_3 C 0.41029(9) 0.72043(14) 0.48772(7) 0.0430(4) Uani 1 1 d . . . . .
H7A_3 H 0.394994 0.777509 0.471249 0.065 Uiso 1 1 calc R U . . .
H7B_3 H 0.402786 0.722520 0.519653 0.065 Uiso 1 1 calc R U . . .
H7C_3 H 0.383380 0.670439 0.469793 0.065 Uiso 1 1 calc R U . . .
C8_3 C 0.49195(11) 0.56026(13) 0.44414(6) 0.0409(4) Uani 1 1 d . . . . .
H8A_3 H 0.503696 0.566845 0.413651 0.061 Uiso 1 1 calc R U . . .
H8B_3 H 0.441162 0.557453 0.438635 0.061 Uiso 1 1 calc R U . . .
H8C_3 H 0.512832 0.504571 0.459777 0.061 Uiso 1 1 calc R U . . .
C9_3 C 0.64544(10) 0.60000(12) 0.48256(6) 0.0351(4) Uani 1 1 d . . . . .
H9A_3 H 0.637945 0.591317 0.448251 0.053 Uiso 1 1 calc R U . . .
H9B_3 H 0.644352 0.541284 0.497905 0.053 Uiso 1 1 calc R U . . .
H9C_3 H 0.690897 0.628622 0.495642 0.053 Uiso 1 1 calc R U . . .
C1_4 C 0.81778(9) 0.68729(11) 0.67535(6) 0.0313(3) Uani 1 1 d . . . . .
N2_4 N 0.82265(8) 0.70286(10) 0.72172(5) 0.0363(3) Uani 1 1 d . . . . .
C3_4 C 0.76655(11) 0.68912(14) 0.74463(6) 0.0452(5) Uani 1 1 d . . . . .
H3A_4 H 0.726690 0.660999 0.722087 0.068 Uiso 1 1 calc R U . . .
H3B_4 H 0.752351 0.747490 0.754953 0.068 Uiso 1 1 calc R U . . .
H3C_4 H 0.782798 0.649594 0.772295 0.068 Uiso 1 1 calc R U . . .
C4_4 C 0.88843(11) 0.73729(13) 0.74444(6) 0.0416(4) Uani 1 1 d . . . . .
C5_4 C 0.90633(13) 0.76722(15) 0.79532(7) 0.0546(6) Uani 1 1 d . . . . .
H5A_4 H 0.955323 0.785973 0.805102 0.082 Uiso 1 1 calc R U . . .
H5B_4 H 0.898885 0.717085 0.815423 0.082 Uiso 1 1 calc R U . . .
H5C_4 H 0.876484 0.818187 0.798718 0.082 Uiso 1 1 calc R U . . .
C6_4 C 0.92540(10) 0.74178(12) 0.71141(6) 0.0396(4) Uani 1 1 d . . . . .
C7_4 C 0.99744(11) 0.77229(16) 0.71366(8) 0.0532(5) Uani 1 1 d . . . . .
H7A_4 H 1.024656 0.721273 0.706700 0.080 Uiso 1 1 calc R U . . .
H7B_4 H 1.019354 0.795473 0.745567 0.080 Uiso 1 1 calc R U . . .
H7C_4 H 0.995841 0.820252 0.690212 0.080 Uiso 1 1 calc R U . . .
N8_4 N 0.88031(8) 0.71036(10) 0.66939(5) 0.0342(3) Uani 1 1 d . . . . .
C9_4 C 0.88475(9) 0.70000(12) 0.61999(6) 0.0330(3) Uani 1 1 d . . . . .
H9A_4 H 0.916178 0.650817 0.615427 0.040 Uiso 1 1 calc R U . . .
H9AB_4 H 0.894694 0.756910 0.605142 0.040 Uiso 1 1 calc R U . . .
C1_5 C 0.65895(9) 0.81193(12) 0.42214(5) 0.0342(4) Uani 1 1 d . . . . .
C2_5 C 0.67361(10) 0.74156(12) 0.39454(6) 0.0379(4) Uani 1 1 d . . . . .
H2_5 H 0.720187 0.720304 0.400153 0.045 Uiso 1 1 calc R U . . .
C3_5 C 0.62120(11) 0.70140(13) 0.35869(6) 0.0419(4) Uani 1 1 d . . . . .
C4_5 C 0.55402(11) 0.73561(14) 0.35068(6) 0.0438(5) Uani 1 1 d . . . . .
H4_5 H 0.518092 0.709574 0.326166 0.053 Uiso 1 1 calc R U . . .
C5_5 C 0.53697(10) 0.80710(13) 0.37733(6) 0.0414(4) Uani 1 1 d . . . . .
C6_5 C 0.59052(10) 0.84274(12) 0.41378(6) 0.0370(4) Uani 1 1 d . . . . .
H6_5 H 0.580048 0.889152 0.433370 0.044 Uiso 1 1 calc R U . . .
C1_6 C 0.84492(9) 0.93478(11) 0.56961(5) 0.0298(3) Uani 1 1 d . . . . .
C2_6 C 0.91654(9) 0.94801(11) 0.57719(6) 0.0325(3) Uani 1 1 d . . . . .
H2_6 H 0.937381 0.936648 0.551867 0.039 Uiso 1 1 calc R U . . .
C3_6 C 0.95846(9) 0.97738(11) 0.62074(6) 0.0336(3) Uani 1 1 d . . . . .
C4_6 C 0.92651(9) 0.99364(12) 0.65750(6) 0.0352(4) Uani 1 1 d . . . . .
H4_6 H 0.954209 1.014292 0.687335 0.042 Uiso 1 1 calc R U . . .
C5_6 C 0.85554(9) 0.98046(11) 0.65166(6) 0.0338(3) Uani 1 1 d . . . . .
C6_6 C 0.81527(9) 0.95036(11) 0.60752(6) 0.0315(3) Uani 1 1 d . . . . .
H6_6 H 0.766765 0.940289 0.603188 0.038 Uiso 1 1 calc R U . . .
C1_7 C 0.68634(8) 0.51105(12) 0.65607(5) 0.0294(3) Uani 1 1 d . . . . .
C2_7 C 0.63730(9) 0.57999(12) 0.64489(5) 0.0311(3) Uani 1 1 d . . . . .
H2_7 H 0.631965 0.612517 0.616045 0.037 Uiso 1 1 calc R U . . .
C3_7 C 0.59538(9) 0.60264(13) 0.67538(6) 0.0351(4) Uani 1 1 d . . . . .
C4_7 C 0.60576(10) 0.55488(14) 0.71794(6) 0.0379(4) Uani 1 1 d . . . . .
H4_7 H 0.578032 0.569688 0.738982 0.045 Uiso 1 1 calc R U . . .
C5_7 C 0.65516(9) 0.48637(13) 0.73082(6) 0.0369(4) Uani 1 1 d . . . . .
C6_7 C 0.69471(9) 0.46471(12) 0.69921(5) 0.0329(3) Uani 1 1 d . . . . .
H6_7 H 0.728123 0.417458 0.707063 0.039 Uiso 1 1 calc R U . . .
C1_8 C 0.80792(8) 0.48169(11) 0.51939(5) 0.0270(3) Uani 1 1 d . . . . .
C2_8 C 0.79584(9) 0.41808(11) 0.48289(6) 0.0318(3) Uani 1 1 d . . . . .
H2_8 H 0.768163 0.366571 0.484830 0.038 Uiso 1 1 calc R U . . .
C3_8 C 0.82317(11) 0.42765(12) 0.44347(6) 0.0410(4) Uani 1 1 d . . . . .
C4_8 C 0.86212(11) 0.50397(13) 0.44112(7) 0.0441(5) Uani 1 1 d . . . . .
H4_8 H 0.880768 0.511631 0.414463 0.053 Uiso 1 1 calc R U . . .
C5_8 C 0.87522(10) 0.57058(12) 0.47654(6) 0.0357(4) Uani 1 1 d . . . . .
C6_8 C 0.84767(8) 0.55826(11) 0.51557(6) 0.0290(3) Uani 1 1 d . . . . .
H6_8 H 0.856008 0.602587 0.539987 0.035 Uiso 1 1 calc R U . . .
C1_9 C 0.46279(11) 0.84606(15) 0.36352(7) 0.0479(5) Uani 1 1 d D . . . .
C2_9 C 0.40906(11) 0.77019(17) 0.36084(8) 0.0577(6) Uani 1 1 d D . . . .
H2A_9 H 0.362075 0.796188 0.353549 0.086 Uiso 1 1 calc R U . . .
H2B_9 H 0.418675 0.738661 0.391443 0.086 Uiso 1 1 calc R U . . .
H2C_9 H 0.412167 0.727354 0.335822 0.086 Uiso 1 1 calc R U . . .
C3_9 C 0.45187(12) 0.91735(17) 0.39875(8) 0.0562(6) Uani 1 1 d D . . . .
H3A_9 H 0.484502 0.967420 0.399717 0.084 Uiso 1 1 calc R U . . .
H3B_9 H 0.460172 0.890359 0.430455 0.084 Uiso 1 1 calc R U . . .
H3C_9 H 0.403905 0.940052 0.388711 0.084 Uiso 1 1 calc R U . . .
C4_9 C 0.44945(12) 0.89109(18) 0.31423(8) 0.0594(6) Uani 1 1 d D . . . .
H4A_9 H 0.452576 0.845522 0.290459 0.089 Uiso 1 1 calc R U . . .
H4B_9 H 0.484487 0.938163 0.315132 0.089 Uiso 1 1 calc R U . . .
H4C_9 H 0.402820 0.918202 0.305762 0.089 Uiso 1 1 calc R U . . .
C1_10 C 1.03591(10) 0.99649(13) 0.62622(7) 0.0406(4) Uani 1 1 d D . . . .
C2_10 C 1.07089(11) 0.91711(15) 0.60865(9) 0.0540(5) Uani 1 1 d D . . . .
H2A_10 H 1.048403 0.906412 0.574946 0.081 Uiso 1 1 calc R U . . .
H2B_10 H 1.066429 0.863019 0.627041 0.081 Uiso 1 1 calc R U . . .
H2C_10 H 1.120379 0.930708 0.612639 0.081 Uiso 1 1 calc R U . . .
C3_10 C 1.07537(11) 1.01497(17) 0.67802(8) 0.0535(5) Uani 1 1 d D . . . .
H3A_10 H 1.124598 1.026647 0.679897 0.080 Uiso 1 1 calc R U . . .
H3B_10 H 1.071627 0.962261 0.697567 0.080 Uiso 1 1 calc R U . . .
H3C_10 H 1.055117 1.067806 0.689700 0.080 Uiso 1 1 calc R U . . .
C4_10 C 1.04161(11) 1.08001(15) 0.59655(8) 0.0499(5) Uani 1 1 d D . . . .
H4A_10 H 1.018788 1.067987 0.563026 0.075 Uiso 1 1 calc R U . . .
H4B_10 H 1.090891 1.094244 0.600060 0.075 Uiso 1 1 calc R U . . .
H4C_10 H 1.018789 1.131334 0.607547 0.075 Uiso 1 1 calc R U . . .
C1_11 C 0.54171(10) 0.67887(14) 0.66173(6) 0.0423(4) Uani 1 1 d D . . . .
C2_11 C 0.49023(10) 0.65723(16) 0.61351(7) 0.0470(5) Uani 1 1 d D . . . .
H2A_11 H 0.455142 0.705215 0.605281 0.071 Uiso 1 1 calc R U . . .
H2B_11 H 0.467143 0.599454 0.615676 0.071 Uiso 1 1 calc R U . . .
H2C_11 H 0.515665 0.653258 0.588912 0.071 Uiso 1 1 calc R U . . .
C3_11 C 0.57937(12) 0.76801(15) 0.65776(7) 0.0500(5) Uani 1 1 d D . . . .
H3A_11 H 0.604575 0.762351 0.633105 0.075 Uiso 1 1 calc R U . . .
H3B_11 H 0.612477 0.781638 0.688310 0.075 Uiso 1 1 calc R U . . .
H3C_11 H 0.545099 0.816914 0.649339 0.075 Uiso 1 1 calc R U . . .
C4_11 C 0.49867(12) 0.69043(17) 0.69838(8) 0.0556(6) Uani 1 1 d D . . . .
H4A_11 H 0.465717 0.740477 0.688684 0.083 Uiso 1 1 calc R U . . .
H4B_11 H 0.530038 0.703555 0.729653 0.083 Uiso 1 1 calc R U . . .
H4C_11 H 0.472891 0.634619 0.700111 0.083 Uiso 1 1 calc R U . . .
C1_12 C 0.6407(3) 0.6197(3) 0.3281(2) 0.0377(9) Uani 0.721(3) 1 d D U P A 1
C2_12 C 0.71902(15) 0.5973(2) 0.34008(9) 0.0449(6) Uani 0.721(3) 1 d D U P A 1
H2A_12 H 0.726654 0.546420 0.320520 0.067 Uiso 0.721(3) 1 calc R U P A 1
H2B_12 H 0.735449 0.581176 0.373777 0.067 Uiso 0.721(3) 1 calc R U P A 1
H2C_12 H 0.744833 0.650158 0.333590 0.067 Uiso 0.721(3) 1 calc R U P A 1
C3_12 C 0.60094(17) 0.53482(19) 0.33664(10) 0.0469(7) Uani 0.721(3) 1 d D U P A
1
H3A_12 H 0.550722 0.547157 0.327579 0.070 Uiso 0.721(3) 1 calc R U P A 1
H3B_12 H 0.615654 0.518393 0.370368 0.070 Uiso 0.721(3) 1 calc R U P A 1
H3C_12 H 0.611115 0.484826 0.317427 0.070 Uiso 0.721(3) 1 calc R U P A 1
C4_12 C 0.61716(15) 0.6442(2) 0.27547(8) 0.0460(7) Uani 0.721(3) 1 d D U P A 1
H4A_12 H 0.630218 0.595710 0.256570 0.069 Uiso 0.721(3) 1 calc R U P A 1
H4B_12 H 0.639729 0.700624 0.269986 0.069 Uiso 0.721(3) 1 calc R U P A 1
H4C_12 H 0.566412 0.652126 0.266062 0.069 Uiso 0.721(3) 1 calc R U P A 1
C1_13 C 0.6285(7) 0.6351(10) 0.3296(6) 0.0378(16) Uani 0.279(3) 1 d D U P A 2
C2_13 C 0.6794(4) 0.6729(5) 0.3017(2) 0.0395(13) Uani 0.279(3) 1 d D U P A 2
H2A_13 H 0.688534 0.626203 0.280256 0.059 Uiso 0.279(3) 1 calc R U P A 2
H2B_13 H 0.723278 0.690542 0.324186 0.059 Uiso 0.279(3) 1 calc R U P A 2
H2C_13 H 0.658308 0.725674 0.283154 0.059 Uiso 0.279(3) 1 calc R U P A 2
C3_13 C 0.6618(4) 0.5549(5) 0.3587(2) 0.0419(14) Uani 0.279(3) 1 d D U P A 2
H3A_13 H 0.677703 0.511777 0.338237 0.063 Uiso 0.279(3) 1 calc R U P A 2
H3B_13 H 0.627602 0.525614 0.372725 0.063 Uiso 0.279(3) 1 calc R U P A 2
H3C_13 H 0.701730 0.575196 0.384087 0.063 Uiso 0.279(3) 1 calc R U P A 2
C4_13 C 0.5628(4) 0.5985(5) 0.2916(2) 0.0396(13) Uani 0.279(3) 1 d D U P A 2
H4A_13 H 0.543550 0.646465 0.268783 0.059 Uiso 0.279(3) 1 calc R U P A 2
H4B_13 H 0.527450 0.579153 0.307595 0.059 Uiso 0.279(3) 1 calc R U P A 2
H4C_13 H 0.576325 0.547022 0.274829 0.059 Uiso 0.279(3) 1 calc R U P A 2
C1_14 C 0.6688(5) 0.4445(5) 0.7788(4) 0.0390(14) Uani 0.619(3) 1 d D U P B 1
C2_14 C 0.7246(2) 0.3727(3) 0.78726(13) 0.0600(11) Uani 0.619(3) 1 d D U P B 1
H2A_14 H 0.710829 0.325062 0.763296 0.090 Uiso 0.619(3) 1 calc R U P B 1
H2B_14 H 0.730566 0.346804 0.819018 0.090 Uiso 0.619(3) 1 calc R U P B 1
H2C_14 H 0.768704 0.399676 0.784960 0.090 Uiso 0.619(3) 1 calc R U P B 1
C3_14 C 0.6864(2) 0.5148(3) 0.81855(10) 0.0585(11) Uani 0.619(3) 1 d D U P B 1
H3A_14 H 0.729399 0.546355 0.817652 0.088 Uiso 0.619(3) 1 calc R U P B 1
H3B_14 H 0.692913 0.484552 0.849331 0.088 Uiso 0.619(3) 1 calc R U P B 1
H3C_14 H 0.648128 0.558411 0.814167 0.088 Uiso 0.619(3) 1 calc R U P B 1
C4_14 C 0.59813(19) 0.3984(3) 0.78066(11) 0.0502(9) Uani 0.619(3) 1 d D U P B 1
H4A_14 H 0.561252 0.444195 0.775614 0.075 Uiso 0.619(3) 1 calc R U P B 1
H4B_14 H 0.603578 0.370060 0.811812 0.075 Uiso 0.619(3) 1 calc R U P B 1
H4C_14 H 0.585557 0.352359 0.755736 0.075 Uiso 0.619(3) 1 calc R U P B 1
C1_15 C 0.6604(7) 0.4219(8) 0.7779(5) 0.034(2) Uani 0.381(3) 1 d D U P B 2
C2_15 C 0.7389(3) 0.4347(4) 0.80770(16) 0.0451(14) Uani 0.381(3) 1 d D U P B 2
H2A_15 H 0.770245 0.413121 0.789062 0.068 Uiso 0.381(3) 1 calc R U P B 2
H2B_15 H 0.747035 0.399950 0.837289 0.068 Uiso 0.381(3) 1 calc R U P B 2
H2C_15 H 0.747869 0.498809 0.815190 0.068 Uiso 0.381(3) 1 calc R U P B 2
C3_15 C 0.6145(3) 0.4527(4) 0.80781(17) 0.0472(14) Uani 0.381(3) 1 d D U P B 2
H3A_15 H 0.565609 0.447151 0.789779 0.071 Uiso 0.381(3) 1 calc R U P B 2
H3B_15 H 0.624888 0.515897 0.816901 0.071 Uiso 0.381(3) 1 calc R U P B 2
H3C_15 H 0.622838 0.415171 0.836468 0.071 Uiso 0.381(3) 1 calc R U P B 2
C4_15 C 0.6491(3) 0.3228(4) 0.76574(16) 0.0441(13) Uani 0.381(3) 1 d D U P B 2
H4A_15 H 0.600504 0.312902 0.748054 0.066 Uiso 0.381(3) 1 calc R U P B 2
H4B_15 H 0.659515 0.287155 0.795102 0.066 Uiso 0.381(3) 1 calc R U P B 2
H4C_15 H 0.680081 0.304064 0.746204 0.066 Uiso 0.381(3) 1 calc R U P B 2
C1_16 C 0.8186(8) 0.3482(12) 0.4087(6) 0.047(2) Uani 0.45(2) 1 d D U P C 1
C2_16 C 0.7421(8) 0.3368(14) 0.3859(7) 0.054(2) Uani 0.45(2) 1 d D U P C 1
H2A_16 H 0.723505 0.392312 0.368987 0.081 Uiso 0.45(2) 1 calc R U P C 1
H2B_16 H 0.717730 0.324228 0.410471 0.081 Uiso 0.45(2) 1 calc R U P C 1
H2C_16 H 0.735066 0.286291 0.363383 0.081 Uiso 0.45(2) 1 calc R U P C 1
C3_16 C 0.8577(9) 0.3674(8) 0.3704(5) 0.063(2) Uani 0.45(2) 1 d D U P C 1
H3A_16 H 0.849817 0.317600 0.347496 0.094 Uiso 0.45(2) 1 calc R U P C 1
H3B_16 H 0.907704 0.373090 0.385539 0.094 Uiso 0.45(2) 1 calc R U P C 1
H3C_16 H 0.840319 0.423830 0.353931 0.094 Uiso 0.45(2) 1 calc R U P C 1
C4_16 C 0.8498(10) 0.2609(12) 0.4354(6) 0.052(2) Uani 0.45(2) 1 d D U P C 1
H4A_16 H 0.841880 0.209998 0.413106 0.078 Uiso 0.45(2) 1 calc R U P C 1
H4B_16 H 0.827158 0.248534 0.460901 0.078 Uiso 0.45(2) 1 calc R U P C 1
H4C_16 H 0.899994 0.268941 0.449068 0.078 Uiso 0.45(2) 1 calc R U P C 1
C1_17 C 0.8029(7) 0.3557(9) 0.4032(5) 0.0423(16) Uani 0.55(2) 1 d D U P C 2
C2_17 C 0.7247(6) 0.3332(11) 0.3882(5) 0.0472(18) Uani 0.55(2) 1 d D U P C 2
H2A_17 H 0.698120 0.387845 0.375932 0.071 Uiso 0.55(2) 1 calc R U P C 2
H2B_17 H 0.710059 0.310635 0.415697 0.071 Uiso 0.55(2) 1 calc R U P C 2
H2C_17 H 0.715887 0.286881 0.363274 0.071 Uiso 0.55(2) 1 calc R U P C 2
C3_17 C 0.8272(8) 0.3826(6) 0.3588(3) 0.062(2) Uani 0.55(2) 1 d D U P C 2
H3A_17 H 0.820075 0.331761 0.336522 0.093 Uiso 0.55(2) 1 calc R U P C 2
H3B_17 H 0.876755 0.398570 0.368349 0.093 Uiso 0.55(2) 1 calc R U P C 2
H3C_17 H 0.800003 0.434698 0.343368 0.093 Uiso 0.55(2) 1 calc R U P C 2
C4_17 C 0.8426(7) 0.2701(10) 0.4237(4) 0.0450(17) Uani 0.55(2) 1 d D U P C 2
H4A_17 H 0.832094 0.221833 0.399922 0.067 Uiso 0.55(2) 1 calc R U P C 2
H4B_17 H 0.828353 0.251296 0.452059 0.067 Uiso 0.55(2) 1 calc R U P C 2
H4C_17 H 0.892842 0.282432 0.432409 0.067 Uiso 0.55(2) 1 calc R U P C 2
C1_18 C 0.9213(10) 0.6494(13) 0.4718(6) 0.0421(13) Uani 0.55(2) 1 d D U P D 1
C2_18 C 0.9201(7) 0.7261(9) 0.5060(4) 0.0515(19) Uani 0.55(2) 1 d D U P D 1
H2A_18 H 0.949785 0.775453 0.500233 0.077 Uiso 0.55(2) 1 calc R U P D 1
H2B_18 H 0.937460 0.704507 0.538703 0.077 Uiso 0.55(2) 1 calc R U P D 1
H2C_18 H 0.872137 0.748030 0.501031 0.077 Uiso 0.55(2) 1 calc R U P D 1
C3_18 C 0.9989(5) 0.6179(7) 0.4791(4) 0.0510(15) Uani 0.55(2) 1 d D U P D 1
H3A_18 H 1.001033 0.571327 0.455555 0.076 Uiso 0.55(2) 1 calc R U P D 1
H3B_18 H 1.016434 0.592988 0.511145 0.076 Uiso 0.55(2) 1 calc R U P D 1
H3C_18 H 1.027661 0.669582 0.475070 0.076 Uiso 0.55(2) 1 calc R U P D 1
C4_18 C 0.8980(6) 0.6912(8) 0.4226(3) 0.0623(18) Uani 0.55(2) 1 d D U P D 1
H4A_18 H 0.899675 0.645522 0.398590 0.093 Uiso 0.55(2) 1 calc R U P D 1
H4B_18 H 0.929031 0.741447 0.420213 0.093 Uiso 0.55(2) 1 calc R U P D 1
H4C_18 H 0.850129 0.713689 0.417285 0.093 Uiso 0.55(2) 1 calc R U P D 1
C1_19 C 0.9183(12) 0.6558(15) 0.4709(7) 0.0416(14) Uani 0.45(2) 1 d D U P D 2
C2_19 C 0.9326(7) 0.7166(10) 0.5156(4) 0.0426(18) Uani 0.45(2) 1 d D U P D 2
H2A_19 H 0.960823 0.768603 0.511257 0.064 Uiso 0.45(2) 1 calc R U P D 2
H2B_19 H 0.957822 0.681850 0.543456 0.064 Uiso 0.45(2) 1 calc R U P D 2
H2C_19 H 0.888223 0.737767 0.520504 0.064 Uiso 0.45(2) 1 calc R U P D 2
C3_19 C 0.9865(7) 0.6248(9) 0.4634(5) 0.0525(18) Uani 0.45(2) 1 d D U P D 2
H3A_19 H 0.977894 0.587441 0.434675 0.079 Uiso 0.45(2) 1 calc R U P D 2
H3B_19 H 1.011723 0.589189 0.490887 0.079 Uiso 0.45(2) 1 calc R U P D 2
H3C_19 H 1.014571 0.677458 0.459717 0.079 Uiso 0.45(2) 1 calc R U P D 2
C4_19 C 0.8767(7) 0.7087(9) 0.4258(5) 0.064(2) Uani 0.45(2) 1 d D U P D 2
H4A_19 H 0.905461 0.758374 0.419222 0.096 Uiso 0.45(2) 1 calc R U P D 2
H4B_19 H 0.833803 0.733123 0.431597 0.096 Uiso 0.45(2) 1 calc R U P D 2
H4C_19 H 0.864969 0.667646 0.398516 0.096 Uiso 0.45(2) 1 calc R U P D 2
C1_20 C 0.81966(10) 1.00499(13) 0.69095(6) 0.0391(4) Uani 1 1 d D . . . .
C2_20 C 0.77761(16) 1.09203(16) 0.67635(9) 0.0663(7) Uani 1 1 d D . . . .
H2A_20 H 0.808959 1.140595 0.672045 0.099 Uiso 1 1 calc R U . . .
H2B_20 H 0.754993 1.109166 0.701223 0.099 Uiso 1 1 calc R U . . .
H2C_20 H 0.742007 1.081948 0.646446 0.099 Uiso 1 1 calc R U . . .
C3_20 C 0.87230(14) 1.0197(2) 0.73906(8) 0.0797(9) Uani 1 1 d D . . . .
H3A_20 H 0.903269 0.967210 0.746685 0.120 Uiso 1 1 calc R U . . .
H3B_20 H 0.847364 1.027452 0.763741 0.120 Uiso 1 1 calc R U . . .
H3C_20 H 0.899987 1.073940 0.737568 0.120 Uiso 1 1 calc R U . . .
C4_20 C 0.76990(12) 0.93061(15) 0.69703(7) 0.0503(5) Uani 1 1 d D . . . .
H4A_20 H 0.733970 0.922183 0.667120 0.076 Uiso 1 1 calc R U . . .
H4B_20 H 0.747773 0.947549 0.722192 0.076 Uiso 1 1 calc R U . . .
H4C_20 H 0.795864 0.874143 0.705714 0.076 Uiso 1 1 calc R U . . .
C1_2 C 0.7761(6) 0.4634(6) 0.5584(3) 0.0225(12) Uani 0.738(8) 1 d D U P E 1
C2_2 C 0.7591(6) 0.5286(5) 0.5921(4) 0.0221(6) Uani 0.738(8) 1 d D U P E 1
C3_2 C 0.7227(4) 0.4831(3) 0.6206(3) 0.0221(6) Uani 0.738(8) 1 d D U P E 1
C4_2 C 0.7192(4) 0.3833(4) 0.6058(2) 0.0250(7) Uani 0.738(8) 1 d D U P E 1
H4_2 H 0.698355 0.335861 0.619279 0.030 Uiso 0.738(8) 1 calc R U P E 1
C5_2 C 0.7517(5) 0.3746(4) 0.5696(3) 0.0238(7) Uani 0.738(8) 1 d D U P E 1
H5_2 H 0.757335 0.319534 0.554280 0.029 Uiso 0.738(8) 1 calc R U P E 1
Fe6_2 Fe 0.82145(15) 0.42982(16) 0.62839(10) 0.02628(19) Uani 0.738(8) 1 d D U
P E 1
C7_2 C 0.92470(18) 0.4066(4) 0.63923(13) 0.0477(11) Uani 0.738(8) 1 d D U P E 1
H7_2 H 0.949323 0.411301 0.615395 0.057 Uiso 0.738(8) 1 calc R U P E 1
C8_2 C 0.9135(5) 0.4786(6) 0.6690(3) 0.0462(16) Uani 0.738(8) 1 d D U P E 1
H8_2 H 0.929348 0.539130 0.668810 0.055 Uiso 0.738(8) 1 calc R U P E 1
C9_2 C 0.8743(3) 0.4422(3) 0.69871(18) 0.0438(10) Uani 0.738(8) 1 d D U P E 1
H9_2 H 0.858792 0.474747 0.722135 0.053 Uiso 0.738(8) 1 calc R U P E 1
C10_2 C 0.86202(19) 0.3496(3) 0.68796(13) 0.0441(9) Uani 0.738(8) 1 d D U P E 1
H10_2 H 0.837121 0.309450 0.702990 0.053 Uiso 0.738(8) 1 calc R U P E 1
C11_2 C 0.8932(3) 0.3270(3) 0.65093(17) 0.0463(12) Uani 0.738(8) 1 d D U P E 1
H11_2 H 0.892938 0.269278 0.636624 0.056 Uiso 0.738(8) 1 calc R U P E 1
C1_22 C 0.7770(15) 0.4736(15) 0.5639(9) 0.018(2) Uani 0.262(8) 1 d D U P E 2
C2_22 C 0.7586(19) 0.5396(16) 0.5923(12) 0.0221(6) Uani 0.262(8) 1 d D U P E 2
C3_22 C 0.7246(13) 0.4677(12) 0.6208(9) 0.0221(6) Uani 0.262(8) 1 d D U P E 2
C4_22 C 0.7253(13) 0.3959(14) 0.6113(8) 0.0250(7) Uani 0.262(8) 1 d D U P E 2
H4_22 H 0.708512 0.347034 0.626390 0.030 Uiso 0.262(8) 1 calc R U P E 2
C5_22 C 0.7580(14) 0.3888(14) 0.5695(10) 0.0238(7) Uani 0.262(8) 1 d D U P E 2
H5_22 H 0.763523 0.336677 0.551741 0.029 Uiso 0.262(8) 1 calc R U P E 2
Fe6_22 Fe 0.8213(4) 0.4172(4) 0.6302(3) 0.02628(19) Uani 0.262(8) 1 d D U P E 2
C7_22 C 0.9306(5) 0.4515(8) 0.6389(4) 0.037(2) Uani 0.262(8) 1 d D U P E 2
H7_22 H 0.951573 0.488683 0.619936 0.044 Uiso 0.262(8) 1 calc R U P E 2
C8_22 C 0.9079(15) 0.4763(15) 0.6790(8) 0.038(3) Uani 0.262(8) 1 d D U P E 2
H8_22 H 0.913063 0.535506 0.692062 0.046 Uiso 0.262(8) 1 calc R U P E 2
C9_22 C 0.8777(8) 0.4073(10) 0.6974(5) 0.038(3) Uani 0.262(8) 1 d D U P E 2
H9_22 H 0.857384 0.408990 0.723553 0.046 Uiso 0.262(8) 1 calc R U P E 2
C10_22 C 0.8837(7) 0.3319(8) 0.6682(5) 0.039(3) Uani 0.262(8) 1 d D U P E 2
H10_22 H 0.868156 0.272432 0.672315 0.047 Uiso 0.262(8) 1 calc R U P E 2
C11_22 C 0.9148(5) 0.3569(8) 0.6334(4) 0.040(2) Uani 0.262(8) 1 d D U P E 2
H11_22 H 0.924262 0.318421 0.609746 0.048 Uiso 0.262(8) 1 calc R U P E 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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_24 C2_22 1.90(2) . ?
Al1_24 C2_2 2.057(8) . ?
Al1_24 C9_4 2.0853(19) . ?
Al1_24 C1_4 2.0908(17) . ?
Al1_24 Al2_24 2.6259(8) . ?
Al2_24 C1_1 2.0162(17) . ?
Al2_24 C1_3 2.0708(17) . ?
Al2_24 H1_24 1.571(14) . ?
C1_1 C5_1 1.454(2) . ?
C1_1 C2_1 1.457(2) . ?
C1_1 Fe6_1 2.0899(17) . ?
C2_1 C3_1 1.437(2) . ?
C2_1 C1_6 1.484(2) . ?
C2_1 Fe6_1 2.0431(17) . ?
C3_1 C4_1 1.408(2) . ?
C3_1 Fe6_1 2.0369(19) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.432(2) . ?
C4_1 Fe6_1 2.0487(18) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C1_5 1.496(2) . ?
C5_1 Fe6_1 2.0542(17) . ?
Fe6_1 C11_1 2.037(2) . ?
Fe6_1 C7_1 2.040(2) . ?
Fe6_1 C8_1 2.046(2) . ?
Fe6_1 C10_1 2.049(2) . ?
Fe6_1 C9_1 2.0495(19) . ?
C7_1 C8_1 1.412(3) . ?
C7_1 C11_1 1.414(3) . ?
C7_1 H7_1 0.9500 . ?
C8_1 C9_1 1.426(3) . ?
C8_1 H8_1 0.9500 . ?
C9_1 C10_1 1.407(3) . ?
C9_1 H9_1 0.9500 . ?
C10_1 C11_1 1.423(3) . ?
C10_1 H10_1 0.9500 . ?
C11_1 H11_1 0.9500 . ?
C1_3 N5_3 1.354(2) . ?
C1_3 N2_3 1.359(2) . ?
N2_3 C3_3 1.389(2) . ?
N2_3 C9_3 1.464(2) . ?
C3_3 C4_3 1.354(3) . ?
C3_3 C8_3 1.491(2) . ?
C4_3 N5_3 1.391(2) . ?
C4_3 C7_3 1.491(3) . ?
N5_3 C6_3 1.458(2) . ?
C6_3 H6A_3 0.9800 . ?
C6_3 H6B_3 0.9800 . ?
C6_3 H6C_3 0.9800 . ?
C7_3 H7A_3 0.9800 . ?
C7_3 H7B_3 0.9800 . ?
C7_3 H7C_3 0.9800 . ?
C8_3 H8A_3 0.9800 . ?
C8_3 H8B_3 0.9800 . ?
C8_3 H8C_3 0.9800 . ?
C9_3 H9A_3 0.9800 . ?
C9_3 H9B_3 0.9800 . ?
C9_3 H9C_3 0.9800 . ?
C1_4 N8_4 1.342(2) . ?
C1_4 N2_4 1.349(2) . ?
N2_4 C4_4 1.398(2) . ?
N2_4 C3_4 1.454(3) . ?
C3_4 H3A_4 0.9800 . ?
C3_4 H3B_4 0.9800 . ?
C3_4 H3C_4 0.9800 . ?
C4_4 C6_4 1.355(3) . ?
C4_4 C5_4 1.499(3) . ?
C5_4 H5A_4 0.9800 . ?
C5_4 H5B_4 0.9800 . ?
C5_4 H5C_4 0.9800 . ?
C6_4 N8_4 1.395(2) . ?
C6_4 C7_4 1.485(3) . ?
C7_4 H7A_4 0.9800 . ?
C7_4 H7B_4 0.9800 . ?
C7_4 H7C_4 0.9800 . ?
N8_4 C9_4 1.472(2) . ?
C9_4 H9A_4 0.9900 . ?
C9_4 H9AB_4 0.9900 . ?
C1_5 C2_5 1.392(3) . ?
C1_5 C6_5 1.393(3) . ?
C2_5 C3_5 1.401(2) . ?
C2_5 H2_5 0.9500 . ?
C3_5 C1_13 1.330(15) . ?
C3_5 C4_5 1.389(3) . ?
C3_5 C1_12 1.608(5) . ?
C4_5 C5_5 1.405(3) . ?
C4_5 H4_5 0.9500 . ?
C5_5 C6_5 1.396(2) . ?
C5_5 C1_9 1.535(3) . ?
C6_5 H6_5 0.9500 . ?
C1_6 C2_6 1.395(2) . ?
C1_6 C6_6 1.399(2) . ?
C2_6 C3_6 1.394(2) . ?
C2_6 H2_6 0.9500 . ?
C3_6 C4_6 1.400(2) . ?
C3_6 C1_10 1.531(3) . ?
C4_6 C5_6 1.388(3) . ?
C4_6 H4_6 0.9500 . ?
C5_6 C6_6 1.399(2) . ?
C5_6 C1_20 1.541(2) . ?
C6_6 H6_6 0.9500 . ?
C1_7 C2_7 1.389(2) . ?
C1_7 C6_7 1.403(2) . ?
C1_7 C3_2 1.466(8) . ?
C1_7 C3_22 1.56(2) . ?
C2_7 C3_7 1.407(2) . ?
C2_7 H2_7 0.9500 . ?
C3_7 C4_7 1.395(2) . ?
C3_7 C1_11 1.532(3) . ?
C4_7 C5_7 1.393(3) . ?
C4_7 H4_7 0.9500 . ?
C5_7 C6_7 1.394(2) . ?
C5_7 C1_14 1.487(10) . ?
C5_7 C1_15 1.651(13) . ?
C6_7 H6_7 0.9500 . ?
C1_8 C2_8 1.394(2) . ?
C1_8 C6_8 1.402(2) . ?
C1_8 C1_2 1.461(8) . ?
C1_8 C1_22 1.58(2) . ?
C2_8 C3_8 1.399(2) . ?
C2_8 H2_8 0.9500 . ?
C3_8 C4_8 1.381(3) . ?
C3_8 C1_16 1.539(18) . ?
C3_8 C1_17 1.559(15) . ?
C4_8 C5_8 1.402(3) . ?
C4_8 H4_8 0.9500 . ?
C5_8 C6_8 1.396(2) . ?
C5_8 C1_18 1.51(2) . ?
C5_8 C1_19 1.56(3) . ?
C6_8 H6_8 0.9500 . ?
C1_9 C3_9 1.526(3) . ?
C1_9 C2_9 1.537(3) . ?
C1_9 C4_9 1.542(3) . ?
C2_9 H2A_9 0.9800 . ?
C2_9 H2B_9 0.9800 . ?
C2_9 H2C_9 0.9800 . ?
C3_9 H3A_9 0.9800 . ?
C3_9 H3B_9 0.9800 . ?
C3_9 H3C_9 0.9800 . ?
C4_9 H4A_9 0.9800 . ?
C4_9 H4B_9 0.9800 . ?
C4_9 H4C_9 0.9800 . ?
C1_10 C2_10 1.520(3) . ?
C1_10 C4_10 1.529(3) . ?
C1_10 C3_10 1.533(3) . ?
C2_10 H2A_10 0.9800 . ?
C2_10 H2B_10 0.9800 . ?
C2_10 H2C_10 0.9800 . ?
C3_10 H3A_10 0.9800 . ?
C3_10 H3B_10 0.9800 . ?
C3_10 H3C_10 0.9800 . ?
C4_10 H4A_10 0.9800 . ?
C4_10 H4B_10 0.9800 . ?
C4_10 H4C_10 0.9800 . ?
C1_11 C3_11 1.536(3) . ?
C1_11 C2_11 1.540(3) . ?
C1_11 C4_11 1.541(2) . ?
C2_11 H2A_11 0.9800 . ?
C2_11 H2B_11 0.9800 . ?
C2_11 H2C_11 0.9800 . ?
C3_11 H3A_11 0.9800 . ?
C3_11 H3B_11 0.9800 . ?
C3_11 H3C_11 0.9800 . ?
C4_11 H4A_11 0.9800 . ?
C4_11 H4B_11 0.9800 . ?
C4_11 H4C_11 0.9800 . ?
C1_12 C4_12 1.526(6) . ?
C1_12 C3_12 1.538(6) . ?
C1_12 C2_12 1.539(6) . ?
C2_12 H2A_12 0.9800 . ?
C2_12 H2B_12 0.9800 . ?
C2_12 H2C_12 0.9800 . ?
C3_12 H3A_12 0.9800 . ?
C3_12 H3B_12 0.9800 . ?
C3_12 H3C_12 0.9800 . ?
C4_12 H4A_12 0.9800 . ?
C4_12 H4B_12 0.9800 . ?
C4_12 H4C_12 0.9800 . ?
C1_13 C3_13 1.508(15) . ?
C1_13 C2_13 1.554(16) . ?
C1_13 C4_13 1.571(16) . ?
C2_13 H2A_13 0.9800 . ?
C2_13 H2B_13 0.9800 . ?
C2_13 H2C_13 0.9800 . ?
C3_13 H3A_13 0.9800 . ?
C3_13 H3B_13 0.9800 . ?
C3_13 H3C_13 0.9800 . ?
C4_13 H4A_13 0.9800 . ?
C4_13 H4B_13 0.9800 . ?
C4_13 H4C_13 0.9800 . ?
C1_14 C2_14 1.509(11) . ?
C1_14 C3_14 1.528(9) . ?
C1_14 C4_14 1.574(8) . ?
C2_14 H2A_14 0.9800 . ?
C2_14 H2B_14 0.9800 . ?
C2_14 H2C_14 0.9800 . ?
C3_14 H3A_14 0.9800 . ?
C3_14 H3B_14 0.9800 . ?
C3_14 H3C_14 0.9800 . ?
C4_14 H4A_14 0.9800 . ?
C4_14 H4B_14 0.9800 . ?
C4_14 H4C_14 0.9800 . ?
C1_15 C3_15 1.486(15) . ?
C1_15 C4_15 1.512(12) . ?
C1_15 C2_15 1.586(13) . ?
C2_15 H2A_15 0.9800 . ?
C2_15 H2B_15 0.9800 . ?
C2_15 H2C_15 0.9800 . ?
C3_15 H3A_15 0.9800 . ?
C3_15 H3B_15 0.9800 . ?
C3_15 H3C_15 0.9800 . ?
C4_15 H4A_15 0.9800 . ?
C4_15 H4B_15 0.9800 . ?
C4_15 H4C_15 0.9800 . ?
C1_16 C2_16 1.501(13) . ?
C1_16 C3_16 1.541(15) . ?
C1_16 C4_16 1.552(14) . ?
C2_16 H2A_16 0.9800 . ?
C2_16 H2B_16 0.9800 . ?
C2_16 H2C_16 0.9800 . ?
C3_16 H3A_16 0.9800 . ?
C3_16 H3B_16 0.9800 . ?
C3_16 H3C_16 0.9800 . ?
C4_16 H4A_16 0.9800 . ?
C4_16 H4B_16 0.9800 . ?
C4_16 H4C_16 0.9800 . ?
C1_17 C4_17 1.528(11) . ?
C1_17 C2_17 1.538(10) . ?
C1_17 C3_17 1.544(12) . ?
C2_17 H2A_17 0.9800 . ?
C2_17 H2B_17 0.9800 . ?
C2_17 H2C_17 0.9800 . ?
C3_17 H3A_17 0.9800 . ?
C3_17 H3B_17 0.9800 . ?
C3_17 H3C_17 0.9800 . ?
C4_17 H4A_17 0.9800 . ?
C4_17 H4B_17 0.9800 . ?
C4_17 H4C_17 0.9800 . ?
C1_18 C2_18 1.515(16) . ?
C1_18 C4_18 1.518(16) . ?
C1_18 C3_18 1.570(16) . ?
C2_18 H2A_18 0.9800 . ?
C2_18 H2B_18 0.9800 . ?
C2_18 H2C_18 0.9800 . ?
C3_18 H3A_18 0.9800 . ?
C3_18 H3B_18 0.9800 . ?
C3_18 H3C_18 0.9800 . ?
C4_18 H4A_18 0.9800 . ?
C4_18 H4B_18 0.9800 . ?
C4_18 H4C_18 0.9800 . ?
C1_19 C3_19 1.499(18) . ?
C1_19 C2_19 1.547(19) . ?
C1_19 C4_19 1.567(18) . ?
C2_19 H2A_19 0.9800 . ?
C2_19 H2B_19 0.9800 . ?
C2_19 H2C_19 0.9800 . ?
C3_19 H3A_19 0.9800 . ?
C3_19 H3B_19 0.9800 . ?
C3_19 H3C_19 0.9800 . ?
C4_19 H4A_19 0.9800 . ?
C4_19 H4B_19 0.9800 . ?
C4_19 H4C_19 0.9800 . ?
C1_20 C4_20 1.520(3) . ?
C1_20 C3_20 1.530(3) . ?
C1_20 C2_20 1.534(3) . ?
C2_20 H2A_20 0.9800 . ?
C2_20 H2B_20 0.9800 . ?
C2_20 H2C_20 0.9800 . ?
C3_20 H3A_20 0.9800 . ?
C3_20 H3B_20 0.9800 . ?
C3_20 H3C_20 0.9800 . ?
C4_20 H4A_20 0.9800 . ?
C4_20 H4B_20 0.9800 . ?
C4_20 H4C_20 0.9800 . ?
C1_2 C5_2 1.468(9) . ?
C1_2 C2_2 1.478(11) . ?
C1_2 Fe6_2 2.064(10) . ?
C2_2 C3_2 1.405(19) . ?
C2_2 Fe6_2 2.027(10) . ?
C3_2 C4_2 1.535(9) . ?
C3_2 Fe6_2 2.071(8) . ?
C4_2 C5_2 1.377(12) . ?
C4_2 Fe6_2 2.082(7) . ?
C4_2 H4_2 0.9500 . ?
C5_2 Fe6_2 2.070(9) . ?
C5_2 H5_2 0.9500 . ?
Fe6_2 C7_2 2.021(4) . ?
Fe6_2 C8_2 2.034(9) . ?
Fe6_2 C9_2 2.052(6) . ?
Fe6_2 C11_2 2.071(5) . ?
Fe6_2 C10_2 2.083(4) . ?
C7_2 C11_2 1.417(7) . ?
C7_2 C8_2 1.426(9) . ?
C7_2 H7_2 0.9500 . ?
C8_2 C9_2 1.413(8) . ?
C8_2 H8_2 0.9500 . ?
C9_2 C10_2 1.413(5) . ?
C9_2 H9_2 0.9500 . ?
C10_2 C11_2 1.416(5) . ?
C10_2 H10_2 0.9500 . ?
C11_2 H11_2 0.9500 . ?
C1_22 C5_22 1.33(3) . ?
C1_22 C2_22 1.39(3) . ?
C1_22 Fe6_22 2.08(3) . ?
C2_22 C3_22 1.60(5) . ?
C2_22 Fe6_22 2.31(3) . ?
C3_22 C4_22 1.10(3) . ?
C3_22 Fe6_22 2.01(2) . ?
C4_22 C5_22 1.53(4) . ?
C4_22 Fe6_22 1.87(3) . ?
C4_22 H4_22 0.9500 . ?
C5_22 Fe6_22 1.93(3) . ?
C5_22 H5_22 0.9500 . ?
Fe6_22 C10_22 1.907(13) . ?
Fe6_22 C9_22 1.992(15) . ?
Fe6_22 C11_22 2.039(13) . ?
Fe6_22 C8_22 2.11(3) . ?
Fe6_22 C7_22 2.178(13) . ?
C7_22 C8_22 1.41(2) . ?
C7_22 C11_22 1.434(13) . ?
C7_22 H7_22 0.9500 . ?
C8_22 C9_22 1.36(2) . ?
C8_22 H8_22 0.9500 . ?
C9_22 C10_22 1.428(17) . ?
C9_22 H9_22 0.9500 . ?
C10_22 C11_22 1.368(15) . ?
C10_22 H10_22 0.9500 . ?
C11_22 H11_22 0.9500 . ?

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
C2_22 Al1_24 C9_4 116.6(11) . . ?
C2_2 Al1_24 C9_4 115.4(3) . . ?
C2_22 Al1_24 C1_4 108.7(11) . . ?
C2_2 Al1_24 C1_4 108.1(3) . . ?
C9_4 Al1_24 C1_4 68.47(7) . . ?
C2_22 Al1_24 Al2_24 121.5(11) . . ?
C2_2 Al1_24 Al2_24 122.6(3) . . ?
C9_4 Al1_24 Al2_24 113.70(6) . . ?
C1_4 Al1_24 Al2_24 116.09(5) . . ?
C1_1 Al2_24 C1_3 108.06(7) . . ?
C1_1 Al2_24 Al1_24 113.25(6) . . ?
C1_3 Al2_24 Al1_24 111.58(5) . . ?
C1_1 Al2_24 H1_24 109.7(7) . . ?
C1_3 Al2_24 H1_24 100.9(7) . . ?
Al1_24 Al2_24 H1_24 112.6(7) . . ?
C5_1 C1_1 C2_1 104.78(14) . . ?
C5_1 C1_1 Al2_24 130.33(12) . . ?
C2_1 C1_1 Al2_24 124.50(11) . . ?
C5_1 C1_1 Fe6_1 68.15(9) . . ?
C2_1 C1_1 Fe6_1 67.65(9) . . ?
Al2_24 C1_1 Fe6_1 133.36(9) . . ?
C3_1 C2_1 C1_1 109.33(14) . . ?
C3_1 C2_1 C1_6 121.56(15) . . ?
C1_1 C2_1 C1_6 129.07(14) . . ?
C3_1 C2_1 Fe6_1 69.15(10) . . ?
C1_1 C2_1 Fe6_1 71.10(9) . . ?
C1_6 C2_1 Fe6_1 124.04(11) . . ?
C4_1 C3_1 C2_1 108.05(15) . . ?
C4_1 C3_1 Fe6_1 70.29(11) . . ?
C2_1 C3_1 Fe6_1 69.62(10) . . ?
C4_1 C3_1 H3_1 126.0 . . ?
C2_1 C3_1 H3_1 126.0 . . ?
Fe6_1 C3_1 H3_1 125.7 . . ?
C3_1 C4_1 C5_1 108.41(14) . . ?
C3_1 C4_1 Fe6_1 69.39(10) . . ?
C5_1 C4_1 Fe6_1 69.78(10) . . ?
C3_1 C4_1 H4_1 125.8 . . ?
C5_1 C4_1 H4_1 125.8 . . ?
Fe6_1 C4_1 H4_1 126.6 . . ?
C4_1 C5_1 C1_1 109.43(15) . . ?
C4_1 C5_1 C1_5 120.59(14) . . ?
C1_1 C5_1 C1_5 129.93(15) . . ?
C4_1 C5_1 Fe6_1 69.37(10) . . ?
C1_1 C5_1 Fe6_1 70.79(9) . . ?
C1_5 C5_1 Fe6_1 127.97(13) . . ?
C11_1 Fe6_1 C3_1 171.90(8) . . ?
C11_1 Fe6_1 C7_1 40.58(9) . . ?
C3_1 Fe6_1 C7_1 132.06(8) . . ?
C11_1 Fe6_1 C2_1 132.53(7) . . ?
C3_1 Fe6_1 C2_1 41.23(7) . . ?
C7_1 Fe6_1 C2_1 107.41(8) . . ?
C11_1 Fe6_1 C8_1 68.21(9) . . ?
C3_1 Fe6_1 C8_1 108.06(8) . . ?
C7_1 Fe6_1 C8_1 40.43(9) . . ?
C2_1 Fe6_1 C8_1 112.40(8) . . ?
C11_1 Fe6_1 C4_1 147.27(8) . . ?
C3_1 Fe6_1 C4_1 40.32(7) . . ?
C7_1 Fe6_1 C4_1 171.82(9) . . ?
C2_1 Fe6_1 C4_1 68.48(7) . . ?
C8_1 Fe6_1 C4_1 133.55(8) . . ?
C11_1 Fe6_1 C10_1 40.77(8) . . ?
C3_1 Fe6_1 C10_1 145.62(8) . . ?
C7_1 Fe6_1 C10_1 68.27(8) . . ?
C2_1 Fe6_1 C10_1 173.12(7) . . ?
C8_1 Fe6_1 C10_1 68.13(8) . . ?
C4_1 Fe6_1 C10_1 116.50(8) . . ?
C11_1 Fe6_1 C9_1 68.12(8) . . ?
C3_1 Fe6_1 C9_1 114.15(8) . . ?
C7_1 Fe6_1 C9_1 68.19(8) . . ?
C2_1 Fe6_1 C9_1 144.31(8) . . ?
C8_1 Fe6_1 C9_1 40.75(8) . . ?
C4_1 Fe6_1 C9_1 110.69(8) . . ?
C10_1 Fe6_1 C9_1 40.14(8) . . ?
C11_1 Fe6_1 C5_1 115.80(8) . . ?
C3_1 Fe6_1 C5_1 68.53(7) . . ?
C7_1 Fe6_1 C5_1 145.36(8) . . ?
C2_1 Fe6_1 C5_1 68.48(7) . . ?
C8_1 Fe6_1 C5_1 174.14(8) . . ?
C4_1 Fe6_1 C5_1 40.85(7) . . ?
C10_1 Fe6_1 C5_1 111.75(8) . . ?
C9_1 Fe6_1 C5_1 135.49(7) . . ?
C11_1 Fe6_1 C1_1 108.61(7) . . ?
C3_1 Fe6_1 C1_1 69.76(7) . . ?
C7_1 Fe6_1 C1_1 112.60(8) . . ?
C2_1 Fe6_1 C1_1 41.25(6) . . ?
C8_1 Fe6_1 C1_1 143.18(7) . . ?
C4_1 Fe6_1 C1_1 69.37(7) . . ?
C10_1 Fe6_1 C1_1 134.47(7) . . ?
C9_1 Fe6_1 C1_1 174.38(7) . . ?
C5_1 Fe6_1 C1_1 41.06(6) . . ?
C8_1 C7_1 C11_1 108.20(18) . . ?
C8_1 C7_1 Fe6_1 70.01(12) . . ?
C11_1 C7_1 Fe6_1 69.57(12) . . ?
C8_1 C7_1 H7_1 125.9 . . ?
C11_1 C7_1 H7_1 125.9 . . ?
Fe6_1 C7_1 H7_1 126.1 . . ?
C7_1 C8_1 C9_1 107.74(19) . . ?
C7_1 C8_1 Fe6_1 69.56(11) . . ?
C9_1 C8_1 Fe6_1 69.74(10) . . ?
C7_1 C8_1 H8_1 126.1 . . ?
C9_1 C8_1 H8_1 126.1 . . ?
Fe6_1 C8_1 H8_1 126.1 . . ?
C10_1 C9_1 C8_1 108.15(18) . . ?
C10_1 C9_1 Fe6_1 69.91(11) . . ?
C8_1 C9_1 Fe6_1 69.51(10) . . ?
C10_1 C9_1 H9_1 125.9 . . ?
C8_1 C9_1 H9_1 125.9 . . ?
Fe6_1 C9_1 H9_1 126.2 . . ?
C9_1 C10_1 C11_1 107.94(18) . . ?
C9_1 C10_1 Fe6_1 69.95(11) . . ?
C11_1 C10_1 Fe6_1 69.15(11) . . ?
C9_1 C10_1 H10_1 126.0 . . ?
C11_1 C10_1 H10_1 126.0 . . ?
Fe6_1 C10_1 H10_1 126.4 . . ?
C7_1 C11_1 C10_1 107.96(19) . . ?
C7_1 C11_1 Fe6_1 69.85(12) . . ?
C10_1 C11_1 Fe6_1 70.07(12) . . ?
C7_1 C11_1 H11_1 126.0 . . ?
C10_1 C11_1 H11_1 126.0 . . ?
Fe6_1 C11_1 H11_1 125.6 . . ?
N5_3 C1_3 N2_3 103.80(13) . . ?
N5_3 C1_3 Al2_24 127.76(12) . . ?
N2_3 C1_3 Al2_24 128.04(12) . . ?
C1_3 N2_3 C3_3 111.70(14) . . ?
C1_3 N2_3 C9_3 124.31(14) . . ?
C3_3 N2_3 C9_3 123.98(14) . . ?
C4_3 C3_3 N2_3 106.38(14) . . ?
C4_3 C3_3 C8_3 130.66(17) . . ?
N2_3 C3_3 C8_3 122.91(17) . . ?
C3_3 C4_3 N5_3 106.24(15) . . ?
C3_3 C4_3 C7_3 131.06(16) . . ?
N5_3 C4_3 C7_3 122.65(16) . . ?
C1_3 N5_3 C4_3 111.86(14) . . ?
C1_3 N5_3 C6_3 124.93(14) . . ?
C4_3 N5_3 C6_3 123.14(15) . . ?
N5_3 C6_3 H6A_3 109.5 . . ?
N5_3 C6_3 H6B_3 109.5 . . ?
H6A_3 C6_3 H6B_3 109.5 . . ?
N5_3 C6_3 H6C_3 109.5 . . ?
H6A_3 C6_3 H6C_3 109.5 . . ?
H6B_3 C6_3 H6C_3 109.5 . . ?
C4_3 C7_3 H7A_3 109.5 . . ?
C4_3 C7_3 H7B_3 109.5 . . ?
H7A_3 C7_3 H7B_3 109.5 . . ?
C4_3 C7_3 H7C_3 109.5 . . ?
H7A_3 C7_3 H7C_3 109.5 . . ?
H7B_3 C7_3 H7C_3 109.5 . . ?
C3_3 C8_3 H8A_3 109.5 . . ?
C3_3 C8_3 H8B_3 109.5 . . ?
H8A_3 C8_3 H8B_3 109.5 . . ?
C3_3 C8_3 H8C_3 109.5 . . ?
H8A_3 C8_3 H8C_3 109.5 . . ?
H8B_3 C8_3 H8C_3 109.5 . . ?
N2_3 C9_3 H9A_3 109.5 . . ?
N2_3 C9_3 H9B_3 109.5 . . ?
H9A_3 C9_3 H9B_3 109.5 . . ?
N2_3 C9_3 H9C_3 109.5 . . ?
H9A_3 C9_3 H9C_3 109.5 . . ?
H9B_3 C9_3 H9C_3 109.5 . . ?
N8_4 C1_4 N2_4 104.99(14) . . ?
N8_4 C1_4 Al1_24 90.75(10) . . ?
N2_4 C1_4 Al1_24 163.42(14) . . ?
C1_4 N2_4 C4_4 110.56(16) . . ?
C1_4 N2_4 C3_4 124.88(15) . . ?
C4_4 N2_4 C3_4 124.52(15) . . ?
N2_4 C3_4 H3A_4 109.5 . . ?
N2_4 C3_4 H3B_4 109.5 . . ?
H3A_4 C3_4 H3B_4 109.5 . . ?
N2_4 C3_4 H3C_4 109.5 . . ?
H3A_4 C3_4 H3C_4 109.5 . . ?
H3B_4 C3_4 H3C_4 109.5 . . ?
C6_4 C4_4 N2_4 107.08(15) . . ?
C6_4 C4_4 C5_4 130.91(19) . . ?
N2_4 C4_4 C5_4 121.88(19) . . ?
C4_4 C5_4 H5A_4 109.5 . . ?
C4_4 C5_4 H5B_4 109.5 . . ?
H5A_4 C5_4 H5B_4 109.5 . . ?
C4_4 C5_4 H5C_4 109.5 . . ?
H5A_4 C5_4 H5C_4 109.5 . . ?
H5B_4 C5_4 H5C_4 109.5 . . ?
C4_4 C6_4 N8_4 105.32(16) . . ?
C4_4 C6_4 C7_4 132.61(17) . . ?
N8_4 C6_4 C7_4 122.07(18) . . ?
C6_4 C7_4 H7A_4 109.5 . . ?
C6_4 C7_4 H7B_4 109.5 . . ?
H7A_4 C7_4 H7B_4 109.5 . . ?
C6_4 C7_4 H7C_4 109.5 . . ?
H7A_4 C7_4 H7C_4 109.5 . . ?
H7B_4 C7_4 H7C_4 109.5 . . ?
C1_4 N8_4 C6_4 112.04(15) . . ?
C1_4 N8_4 C9_4 113.12(13) . . ?
C6_4 N8_4 C9_4 134.78(16) . . ?
N8_4 C9_4 Al1_24 87.48(10) . . ?
N8_4 C9_4 H9A_4 114.1 . . ?
Al1_24 C9_4 H9A_4 114.1 . . ?
N8_4 C9_4 H9AB_4 114.1 . . ?
Al1_24 C9_4 H9AB_4 114.1 . . ?
H9A_4 C9_4 H9AB_4 111.3 . . ?
C2_5 C1_5 C6_5 119.00(16) . . ?
C2_5 C1_5 C5_1 117.83(17) . . ?
C6_5 C1_5 C5_1 122.91(16) . . ?
C1_5 C2_5 C3_5 121.46(19) . . ?
C1_5 C2_5 H2_5 119.3 . . ?
C3_5 C2_5 H2_5 119.3 . . ?
C1_13 C3_5 C4_5 115.0(6) . . ?
C1_13 C3_5 C2_5 127.3(6) . . ?
C4_5 C3_5 C2_5 117.73(18) . . ?
C4_5 C3_5 C1_12 122.7(2) . . ?
C2_5 C3_5 C1_12 119.6(3) . . ?
C3_5 C4_5 C5_5 122.75(17) . . ?
C3_5 C4_5 H4_5 118.6 . . ?
C5_5 C4_5 H4_5 118.6 . . ?
C6_5 C5_5 C4_5 117.35(19) . . ?
C6_5 C5_5 C1_9 123.13(19) . . ?
C4_5 C5_5 C1_9 119.41(17) . . ?
C1_5 C6_5 C5_5 121.64(18) . . ?
C1_5 C6_5 H6_5 119.2 . . ?
C5_5 C6_5 H6_5 119.2 . . ?
C2_6 C1_6 C6_6 118.22(15) . . ?
C2_6 C1_6 C2_1 119.22(14) . . ?
C6_6 C1_6 C2_1 122.50(15) . . ?
C3_6 C2_6 C1_6 122.06(16) . . ?
C3_6 C2_6 H2_6 119.0 . . ?
C1_6 C2_6 H2_6 119.0 . . ?
C2_6 C3_6 C4_6 117.88(16) . . ?
C2_6 C3_6 C1_10 119.91(16) . . ?
C4_6 C3_6 C1_10 122.10(15) . . ?
C5_6 C4_6 C3_6 121.96(16) . . ?
C5_6 C4_6 H4_6 119.0 . . ?
C3_6 C4_6 H4_6 119.0 . . ?
C4_6 C5_6 C6_6 118.48(16) . . ?
C4_6 C5_6 C1_20 121.76(15) . . ?
C6_6 C5_6 C1_20 119.58(16) . . ?
C5_6 C6_6 C1_6 121.38(16) . . ?
C5_6 C6_6 H6_6 119.3 . . ?
C1_6 C6_6 H6_6 119.3 . . ?
C2_7 C1_7 C6_7 118.78(15) . . ?
C2_7 C1_7 C3_2 119.0(3) . . ?
C6_7 C1_7 C3_2 121.9(3) . . ?
C2_7 C1_7 C3_22 125.3(8) . . ?
C6_7 C1_7 C3_22 115.0(8) . . ?
C1_7 C2_7 C3_7 121.38(15) . . ?
C1_7 C2_7 H2_7 119.3 . . ?
C3_7 C2_7 H2_7 119.3 . . ?
C4_7 C3_7 C2_7 117.74(17) . . ?
C4_7 C3_7 C1_11 122.40(15) . . ?
C2_7 C3_7 C1_11 119.84(15) . . ?
C5_7 C4_7 C3_7 122.63(16) . . ?
C5_7 C4_7 H4_7 118.7 . . ?
C3_7 C4_7 H4_7 118.7 . . ?
C4_7 C5_7 C6_7 117.89(15) . . ?
C4_7 C5_7 C1_14 120.0(4) . . ?
C6_7 C5_7 C1_14 121.9(4) . . ?
C4_7 C5_7 C1_15 122.1(5) . . ?
C6_7 C5_7 C1_15 119.4(5) . . ?
C5_7 C6_7 C1_7 121.56(17) . . ?
C5_7 C6_7 H6_7 119.2 . . ?
C1_7 C6_7 H6_7 119.2 . . ?
C2_8 C1_8 C6_8 118.31(14) . . ?
C2_8 C1_8 C1_2 116.4(4) . . ?
C6_8 C1_8 C1_2 125.3(4) . . ?
C2_8 C1_8 C1_22 123.3(8) . . ?
C6_8 C1_8 C1_22 118.3(8) . . ?
C1_8 C2_8 C3_8 122.10(16) . . ?
C1_8 C2_8 H2_8 119.0 . . ?
C3_8 C2_8 H2_8 119.0 . . ?
C4_8 C3_8 C2_8 117.74(16) . . ?
C4_8 C3_8 C1_16 122.0(6) . . ?
C2_8 C3_8 C1_16 119.6(6) . . ?
C4_8 C3_8 C1_17 124.0(5) . . ?
C2_8 C3_8 C1_17 118.0(5) . . ?
C3_8 C4_8 C5_8 122.55(16) . . ?
C3_8 C4_8 H4_8 118.7 . . ?
C5_8 C4_8 H4_8 118.7 . . ?
C6_8 C5_8 C4_8 118.08(16) . . ?
C6_8 C5_8 C1_18 123.4(6) . . ?
C4_8 C5_8 C1_18 118.4(6) . . ?
C6_8 C5_8 C1_19 122.3(7) . . ?
C4_8 C5_8 C1_19 119.6(7) . . ?
C5_8 C6_8 C1_8 121.22(15) . . ?
C5_8 C6_8 H6_8 119.4 . . ?
C1_8 C6_8 H6_8 119.4 . . ?
C3_9 C1_9 C5_5 112.22(16) . . ?
C3_9 C1_9 C2_9 108.72(19) . . ?
C5_5 C1_9 C2_9 110.18(18) . . ?
C3_9 C1_9 C4_9 107.9(2) . . ?
C5_5 C1_9 C4_9 109.08(17) . . ?
C2_9 C1_9 C4_9 108.64(17) . . ?
C1_9 C2_9 H2A_9 109.5 . . ?
C1_9 C2_9 H2B_9 109.5 . . ?
H2A_9 C2_9 H2B_9 109.5 . . ?
C1_9 C2_9 H2C_9 109.5 . . ?
H2A_9 C2_9 H2C_9 109.5 . . ?
H2B_9 C2_9 H2C_9 109.5 . . ?
C1_9 C3_9 H3A_9 109.5 . . ?
C1_9 C3_9 H3B_9 109.5 . . ?
H3A_9 C3_9 H3B_9 109.5 . . ?
C1_9 C3_9 H3C_9 109.5 . . ?
H3A_9 C3_9 H3C_9 109.5 . . ?
H3B_9 C3_9 H3C_9 109.5 . . ?
C1_9 C4_9 H4A_9 109.5 . . ?
C1_9 C4_9 H4B_9 109.5 . . ?
H4A_9 C4_9 H4B_9 109.5 . . ?
C1_9 C4_9 H4C_9 109.5 . . ?
H4A_9 C4_9 H4C_9 109.5 . . ?
H4B_9 C4_9 H4C_9 109.5 . . ?
C2_10 C1_10 C4_10 109.10(18) . . ?
C2_10 C1_10 C3_6 110.91(16) . . ?
C4_10 C1_10 C3_6 108.08(16) . . ?
C2_10 C1_10 C3_10 107.94(18) . . ?
C4_10 C1_10 C3_10 108.54(17) . . ?
C3_6 C1_10 C3_10 112.20(16) . . ?
C1_10 C2_10 H2A_10 109.5 . . ?
C1_10 C2_10 H2B_10 109.5 . . ?
H2A_10 C2_10 H2B_10 109.5 . . ?
C1_10 C2_10 H2C_10 109.5 . . ?
H2A_10 C2_10 H2C_10 109.5 . . ?
H2B_10 C2_10 H2C_10 109.5 . . ?
C1_10 C3_10 H3A_10 109.5 . . ?
C1_10 C3_10 H3B_10 109.5 . . ?
H3A_10 C3_10 H3B_10 109.5 . . ?
C1_10 C3_10 H3C_10 109.5 . . ?
H3A_10 C3_10 H3C_10 109.5 . . ?
H3B_10 C3_10 H3C_10 109.5 . . ?
C1_10 C4_10 H4A_10 109.5 . . ?
C1_10 C4_10 H4B_10 109.5 . . ?
H4A_10 C4_10 H4B_10 109.5 . . ?
C1_10 C4_10 H4C_10 109.5 . . ?
H4A_10 C4_10 H4C_10 109.5 . . ?
H4B_10 C4_10 H4C_10 109.5 . . ?
C3_7 C1_11 C3_11 109.43(16) . . ?
C3_7 C1_11 C2_11 109.60(16) . . ?
C3_11 C1_11 C2_11 109.31(17) . . ?
C3_7 C1_11 C4_11 112.07(16) . . ?
C3_11 C1_11 C4_11 108.99(17) . . ?
C2_11 C1_11 C4_11 107.39(17) . . ?
C1_11 C2_11 H2A_11 109.5 . . ?
C1_11 C2_11 H2B_11 109.5 . . ?
H2A_11 C2_11 H2B_11 109.5 . . ?
C1_11 C2_11 H2C_11 109.5 . . ?
H2A_11 C2_11 H2C_11 109.5 . . ?
H2B_11 C2_11 H2C_11 109.5 . . ?
C1_11 C3_11 H3A_11 109.5 . . ?
C1_11 C3_11 H3B_11 109.5 . . ?
H3A_11 C3_11 H3B_11 109.5 . . ?
C1_11 C3_11 H3C_11 109.5 . . ?
H3A_11 C3_11 H3C_11 109.5 . . ?
H3B_11 C3_11 H3C_11 109.5 . . ?
C1_11 C4_11 H4A_11 109.5 . . ?
C1_11 C4_11 H4B_11 109.5 . . ?
H4A_11 C4_11 H4B_11 109.5 . . ?
C1_11 C4_11 H4C_11 109.5 . . ?
H4A_11 C4_11 H4C_11 109.5 . . ?
H4B_11 C4_11 H4C_11 109.5 . . ?
C4_12 C1_12 C3_12 108.8(4) . . ?
C4_12 C1_12 C2_12 107.9(3) . . ?
C3_12 C1_12 C2_12 108.6(3) . . ?
C4_12 C1_12 C3_5 108.8(3) . . ?
C3_12 C1_12 C3_5 108.5(3) . . ?
C2_12 C1_12 C3_5 114.2(4) . . ?
C1_12 C2_12 H2A_12 109.5 . . ?
C1_12 C2_12 H2B_12 109.5 . . ?
H2A_12 C2_12 H2B_12 109.5 . . ?
C1_12 C2_12 H2C_12 109.5 . . ?
H2A_12 C2_12 H2C_12 109.5 . . ?
H2B_12 C2_12 H2C_12 109.5 . . ?
C1_12 C3_12 H3A_12 109.5 . . ?
C1_12 C3_12 H3B_12 109.5 . . ?
H3A_12 C3_12 H3B_12 109.5 . . ?
C1_12 C3_12 H3C_12 109.5 . . ?
H3A_12 C3_12 H3C_12 109.5 . . ?
H3B_12 C3_12 H3C_12 109.5 . . ?
C1_12 C4_12 H4A_12 109.5 . . ?
C1_12 C4_12 H4B_12 109.5 . . ?
H4A_12 C4_12 H4B_12 109.5 . . ?
C1_12 C4_12 H4C_12 109.5 . . ?
H4A_12 C4_12 H4C_12 109.5 . . ?
H4B_12 C4_12 H4C_12 109.5 . . ?
C3_5 C1_13 C3_13 109.0(11) . . ?
C3_5 C1_13 C2_13 105.2(10) . . ?
C3_13 C1_13 C2_13 109.2(9) . . ?
C3_5 C1_13 C4_13 119.6(10) . . ?
C3_13 C1_13 C4_13 106.7(10) . . ?
C2_13 C1_13 C4_13 106.9(10) . . ?
C1_13 C2_13 H2A_13 109.5 . . ?
C1_13 C2_13 H2B_13 109.5 . . ?
H2A_13 C2_13 H2B_13 109.5 . . ?
C1_13 C2_13 H2C_13 109.5 . . ?
H2A_13 C2_13 H2C_13 109.5 . . ?
H2B_13 C2_13 H2C_13 109.5 . . ?
C1_13 C3_13 H3A_13 109.5 . . ?
C1_13 C3_13 H3B_13 109.5 . . ?
H3A_13 C3_13 H3B_13 109.5 . . ?
C1_13 C3_13 H3C_13 109.5 . . ?
H3A_13 C3_13 H3C_13 109.5 . . ?
H3B_13 C3_13 H3C_13 109.5 . . ?
C1_13 C4_13 H4A_13 109.5 . . ?
C1_13 C4_13 H4B_13 109.5 . . ?
H4A_13 C4_13 H4B_13 109.5 . . ?
C1_13 C4_13 H4C_13 109.5 . . ?
H4A_13 C4_13 H4C_13 109.5 . . ?
H4B_13 C4_13 H4C_13 109.5 . . ?
C5_7 C1_14 C2_14 113.2(7) . . ?
C5_7 C1_14 C3_14 112.3(5) . . ?
C2_14 C1_14 C3_14 110.0(7) . . ?
C5_7 C1_14 C4_14 105.5(6) . . ?
C2_14 C1_14 C4_14 108.2(5) . . ?
C3_14 C1_14 C4_14 107.4(6) . . ?
C1_14 C2_14 H2A_14 109.5 . . ?
C1_14 C2_14 H2B_14 109.5 . . ?
H2A_14 C2_14 H2B_14 109.5 . . ?
C1_14 C2_14 H2C_14 109.5 . . ?
H2A_14 C2_14 H2C_14 109.5 . . ?
H2B_14 C2_14 H2C_14 109.5 . . ?
C1_14 C3_14 H3A_14 109.5 . . ?
C1_14 C3_14 H3B_14 109.5 . . ?
H3A_14 C3_14 H3B_14 109.5 . . ?
C1_14 C3_14 H3C_14 109.5 . . ?
H3A_14 C3_14 H3C_14 109.5 . . ?
H3B_14 C3_14 H3C_14 109.5 . . ?
C1_14 C4_14 H4A_14 109.5 . . ?
C1_14 C4_14 H4B_14 109.5 . . ?
H4A_14 C4_14 H4B_14 109.5 . . ?
C1_14 C4_14 H4C_14 109.5 . . ?
H4A_14 C4_14 H4C_14 109.5 . . ?
H4B_14 C4_14 H4C_14 109.5 . . ?
C3_15 C1_15 C4_15 111.0(7) . . ?
C3_15 C1_15 C2_15 107.9(9) . . ?
C4_15 C1_15 C2_15 107.9(9) . . ?
C3_15 C1_15 C5_7 113.2(9) . . ?
C4_15 C1_15 C5_7 113.1(8) . . ?
C2_15 C1_15 C5_7 103.1(6) . . ?
C1_15 C2_15 H2A_15 109.5 . . ?
C1_15 C2_15 H2B_15 109.5 . . ?
H2A_15 C2_15 H2B_15 109.5 . . ?
C1_15 C2_15 H2C_15 109.5 . . ?
H2A_15 C2_15 H2C_15 109.5 . . ?
H2B_15 C2_15 H2C_15 109.5 . . ?
C1_15 C3_15 H3A_15 109.5 . . ?
C1_15 C3_15 H3B_15 109.5 . . ?
H3A_15 C3_15 H3B_15 109.5 . . ?
C1_15 C3_15 H3C_15 109.5 . . ?
H3A_15 C3_15 H3C_15 109.5 . . ?
H3B_15 C3_15 H3C_15 109.5 . . ?
C1_15 C4_15 H4A_15 109.5 . . ?
C1_15 C4_15 H4B_15 109.5 . . ?
H4A_15 C4_15 H4B_15 109.5 . . ?
C1_15 C4_15 H4C_15 109.5 . . ?
H4A_15 C4_15 H4C_15 109.5 . . ?
H4B_15 C4_15 H4C_15 109.5 . . ?
C2_16 C1_16 C3_8 104.9(12) . . ?
C2_16 C1_16 C3_16 110.1(11) . . ?
C3_8 C1_16 C3_16 112.3(11) . . ?
C2_16 C1_16 C4_16 110.7(13) . . ?
C3_8 C1_16 C4_16 111.0(11) . . ?
C3_16 C1_16 C4_16 107.8(10) . . ?
C1_16 C2_16 H2A_16 109.5 . . ?
C1_16 C2_16 H2B_16 109.5 . . ?
H2A_16 C2_16 H2B_16 109.5 . . ?
C1_16 C2_16 H2C_16 109.5 . . ?
H2A_16 C2_16 H2C_16 109.5 . . ?
H2B_16 C2_16 H2C_16 109.5 . . ?
C1_16 C3_16 H3A_16 109.5 . . ?
C1_16 C3_16 H3B_16 109.5 . . ?
H3A_16 C3_16 H3B_16 109.5 . . ?
C1_16 C3_16 H3C_16 109.5 . . ?
H3A_16 C3_16 H3C_16 109.5 . . ?
H3B_16 C3_16 H3C_16 109.5 . . ?
C1_16 C4_16 H4A_16 109.5 . . ?
C1_16 C4_16 H4B_16 109.5 . . ?
H4A_16 C4_16 H4B_16 109.5 . . ?
C1_16 C4_16 H4C_16 109.5 . . ?
H4A_16 C4_16 H4C_16 109.5 . . ?
H4B_16 C4_16 H4C_16 109.5 . . ?
C4_17 C1_17 C2_17 108.2(10) . . ?
C4_17 C1_17 C3_17 107.5(8) . . ?
C2_17 C1_17 C3_17 109.3(8) . . ?
C4_17 C1_17 C3_8 105.4(8) . . ?
C2_17 C1_17 C3_8 113.9(10) . . ?
C3_17 C1_17 C3_8 112.2(8) . . ?
C1_17 C2_17 H2A_17 109.5 . . ?
C1_17 C2_17 H2B_17 109.5 . . ?
H2A_17 C2_17 H2B_17 109.5 . . ?
C1_17 C2_17 H2C_17 109.5 . . ?
H2A_17 C2_17 H2C_17 109.5 . . ?
H2B_17 C2_17 H2C_17 109.5 . . ?
C1_17 C3_17 H3A_17 109.5 . . ?
C1_17 C3_17 H3B_17 109.5 . . ?
H3A_17 C3_17 H3B_17 109.5 . . ?
C1_17 C3_17 H3C_17 109.5 . . ?
H3A_17 C3_17 H3C_17 109.5 . . ?
H3B_17 C3_17 H3C_17 109.5 . . ?
C1_17 C4_17 H4A_17 109.5 . . ?
C1_17 C4_17 H4B_17 109.5 . . ?
H4A_17 C4_17 H4B_17 109.5 . . ?
C1_17 C4_17 H4C_17 109.5 . . ?
H4A_17 C4_17 H4C_17 109.5 . . ?
H4B_17 C4_17 H4C_17 109.5 . . ?
C5_8 C1_18 C2_18 113.9(14) . . ?
C5_8 C1_18 C4_18 111.0(12) . . ?
C2_18 C1_18 C4_18 105.1(12) . . ?
C5_8 C1_18 C3_18 110.8(11) . . ?
C2_18 C1_18 C3_18 108.5(14) . . ?
C4_18 C1_18 C3_18 107.3(12) . . ?
C1_18 C2_18 H2A_18 109.5 . . ?
C1_18 C2_18 H2B_18 109.5 . . ?
H2A_18 C2_18 H2B_18 109.5 . . ?
C1_18 C2_18 H2C_18 109.5 . . ?
H2A_18 C2_18 H2C_18 109.5 . . ?
H2B_18 C2_18 H2C_18 109.5 . . ?
C1_18 C3_18 H3A_18 109.5 . . ?
C1_18 C3_18 H3B_18 109.5 . . ?
H3A_18 C3_18 H3B_18 109.5 . . ?
C1_18 C3_18 H3C_18 109.5 . . ?
H3A_18 C3_18 H3C_18 109.5 . . ?
H3B_18 C3_18 H3C_18 109.5 . . ?
C1_18 C4_18 H4A_18 109.5 . . ?
C1_18 C4_18 H4B_18 109.5 . . ?
H4A_18 C4_18 H4B_18 109.5 . . ?
C1_18 C4_18 H4C_18 109.5 . . ?
H4A_18 C4_18 H4C_18 109.5 . . ?
H4B_18 C4_18 H4C_18 109.5 . . ?
C3_19 C1_19 C2_19 109.1(16) . . ?
C3_19 C1_19 C5_8 108.1(13) . . ?
C2_19 C1_19 C5_8 111.6(15) . . ?
C3_19 C1_19 C4_19 109.2(13) . . ?
C2_19 C1_19 C4_19 110.8(14) . . ?
C5_8 C1_19 C4_19 108.0(14) . . ?
C1_19 C2_19 H2A_19 109.5 . . ?
C1_19 C2_19 H2B_19 109.5 . . ?
H2A_19 C2_19 H2B_19 109.5 . . ?
C1_19 C2_19 H2C_19 109.5 . . ?
H2A_19 C2_19 H2C_19 109.5 . . ?
H2B_19 C2_19 H2C_19 109.5 . . ?
C1_19 C3_19 H3A_19 109.5 . . ?
C1_19 C3_19 H3B_19 109.5 . . ?
H3A_19 C3_19 H3B_19 109.5 . . ?
C1_19 C3_19 H3C_19 109.5 . . ?
H3A_19 C3_19 H3C_19 109.5 . . ?
H3B_19 C3_19 H3C_19 109.5 . . ?
C1_19 C4_19 H4A_19 109.5 . . ?
C1_19 C4_19 H4B_19 109.5 . . ?
H4A_19 C4_19 H4B_19 109.5 . . ?
C1_19 C4_19 H4C_19 109.5 . . ?
H4A_19 C4_19 H4C_19 109.5 . . ?
H4B_19 C4_19 H4C_19 109.5 . . ?
C4_20 C1_20 C3_20 107.83(19) . . ?
C4_20 C1_20 C2_20 108.49(19) . . ?
C3_20 C1_20 C2_20 109.1(2) . . ?
C4_20 C1_20 C5_6 110.87(15) . . ?
C3_20 C1_20 C5_6 112.10(17) . . ?
C2_20 C1_20 C5_6 108.39(16) . . ?
C1_20 C2_20 H2A_20 109.5 . . ?
C1_20 C2_20 H2B_20 109.5 . . ?
H2A_20 C2_20 H2B_20 109.5 . . ?
C1_20 C2_20 H2C_20 109.5 . . ?
H2A_20 C2_20 H2C_20 109.5 . . ?
H2B_20 C2_20 H2C_20 109.5 . . ?
C1_20 C3_20 H3A_20 109.5 . . ?
C1_20 C3_20 H3B_20 109.5 . . ?
H3A_20 C3_20 H3B_20 109.5 . . ?
C1_20 C3_20 H3C_20 109.5 . . ?
H3A_20 C3_20 H3C_20 109.5 . . ?
H3B_20 C3_20 H3C_20 109.5 . . ?
C1_20 C4_20 H4A_20 109.5 . . ?
C1_20 C4_20 H4B_20 109.5 . . ?
H4A_20 C4_20 H4B_20 109.5 . . ?
C1_20 C4_20 H4C_20 109.5 . . ?
H4A_20 C4_20 H4C_20 109.5 . . ?
H4B_20 C4_20 H4C_20 109.5 . . ?
C1_8 C1_2 C5_2 125.0(6) . . ?
C1_8 C1_2 C2_2 128.0(7) . . ?
C5_2 C1_2 C2_2 106.9(7) . . ?
C1_8 C1_2 Fe6_2 130.3(7) . . ?
C5_2 C1_2 Fe6_2 69.4(5) . . ?
C2_2 C1_2 Fe6_2 67.5(5) . . ?
C3_2 C2_2 C1_2 108.7(7) . . ?
C3_2 C2_2 Fe6_2 71.6(6) . . ?
C1_2 C2_2 Fe6_2 70.2(5) . . ?
C3_2 C2_2 Al1_24 119.7(8) . . ?
C1_2 C2_2 Al1_24 131.6(8) . . ?
Fe6_2 C2_2 Al1_24 124.0(6) . . ?
C2_2 C3_2 C1_7 134.7(7) . . ?
C2_2 C3_2 C4_2 106.8(8) . . ?
C1_7 C3_2 C4_2 118.3(6) . . ?
C2_2 C3_2 Fe6_2 68.3(7) . . ?
C1_7 C3_2 Fe6_2 130.9(5) . . ?
C4_2 C3_2 Fe6_2 68.7(4) . . ?
C5_2 C4_2 C3_2 108.0(6) . . ?
C5_2 C4_2 Fe6_2 70.2(5) . . ?
C3_2 C4_2 Fe6_2 67.9(4) . . ?
C5_2 C4_2 H4_2 126.0 . . ?
C3_2 C4_2 H4_2 126.0 . . ?
Fe6_2 C4_2 H4_2 127.4 . . ?
C4_2 C5_2 C1_2 109.6(6) . . ?
C4_2 C5_2 Fe6_2 71.1(4) . . ?
C1_2 C5_2 Fe6_2 69.0(5) . . ?
C4_2 C5_2 H5_2 125.2 . . ?
C1_2 C5_2 H5_2 125.2 . . ?
Fe6_2 C5_2 H5_2 126.3 . . ?
C7_2 Fe6_2 C2_2 131.4(4) . . ?
C7_2 Fe6_2 C8_2 41.2(3) . . ?
C2_2 Fe6_2 C8_2 112.5(4) . . ?
C7_2 Fe6_2 C9_2 67.9(2) . . ?
C2_2 Fe6_2 C9_2 122.7(3) . . ?
C8_2 Fe6_2 C9_2 40.5(2) . . ?
C7_2 Fe6_2 C1_2 111.0(3) . . ?
C2_2 Fe6_2 C1_2 42.4(3) . . ?
C8_2 Fe6_2 C1_2 125.7(4) . . ?
C9_2 Fe6_2 C1_2 160.5(3) . . ?
C7_2 Fe6_2 C5_2 119.7(3) . . ?
C2_2 Fe6_2 C5_2 70.5(4) . . ?
C8_2 Fe6_2 C5_2 158.1(4) . . ?
C9_2 Fe6_2 C5_2 156.8(3) . . ?
C1_2 Fe6_2 C5_2 41.6(3) . . ?
C7_2 Fe6_2 C3_2 167.2(3) . . ?
C2_2 Fe6_2 C3_2 40.1(5) . . ?
C8_2 Fe6_2 C3_2 127.7(3) . . ?
C9_2 Fe6_2 C3_2 107.5(3) . . ?
C1_2 Fe6_2 C3_2 69.0(4) . . ?
C5_2 Fe6_2 C3_2 69.4(4) . . ?
C7_2 Fe6_2 C11_2 40.5(2) . . ?
C2_2 Fe6_2 C11_2 166.4(4) . . ?
C8_2 Fe6_2 C11_2 68.7(3) . . ?
C9_2 Fe6_2 C11_2 67.56(19) . . ?
C1_2 Fe6_2 C11_2 125.3(3) . . ?
C5_2 Fe6_2 C11_2 103.2(3) . . ?
C3_2 Fe6_2 C11_2 150.3(3) . . ?
C7_2 Fe6_2 C4_2 149.3(3) . . ?
C2_2 Fe6_2 C4_2 70.2(4) . . ?
C8_2 Fe6_2 C4_2 163.0(3) . . ?
C9_2 Fe6_2 C4_2 123.3(3) . . ?
C1_2 Fe6_2 C4_2 68.2(4) . . ?
C5_2 Fe6_2 C4_2 38.7(3) . . ?
C3_2 Fe6_2 C4_2 43.4(3) . . ?
C11_2 Fe6_2 C4_2 113.0(3) . . ?
C7_2 Fe6_2 C10_2 67.45(17) . . ?
C2_2 Fe6_2 C10_2 153.7(4) . . ?
C8_2 Fe6_2 C10_2 67.9(3) . . ?
C9_2 Fe6_2 C10_2 39.94(14) . . ?
C1_2 Fe6_2 C10_2 159.2(3) . . ?
C5_2 Fe6_2 C10_2 119.6(3) . . ?
C3_2 Fe6_2 C10_2 117.3(3) . . ?
C11_2 Fe6_2 C10_2 39.85(14) . . ?
C4_2 Fe6_2 C10_2 102.0(3) . . ?
C11_2 C7_2 C8_2 109.1(4) . . ?
C11_2 C7_2 Fe6_2 71.6(2) . . ?
C8_2 C7_2 Fe6_2 69.9(4) . . ?
C11_2 C7_2 H7_2 125.5 . . ?
C8_2 C7_2 H7_2 125.5 . . ?
Fe6_2 C7_2 H7_2 124.6 . . ?
C9_2 C8_2 C7_2 106.6(6) . . ?
C9_2 C8_2 Fe6_2 70.5(4) . . ?
C7_2 C8_2 Fe6_2 68.9(4) . . ?
C9_2 C8_2 H8_2 126.7 . . ?
C7_2 C8_2 H8_2 126.7 . . ?
Fe6_2 C8_2 H8_2 125.5 . . ?
C10_2 C9_2 C8_2 108.9(6) . . ?
C10_2 C9_2 Fe6_2 71.2(2) . . ?
C8_2 C9_2 Fe6_2 69.1(4) . . ?
C10_2 C9_2 H9_2 125.5 . . ?
C8_2 C9_2 H9_2 125.5 . . ?
Fe6_2 C9_2 H9_2 125.8 . . ?
C9_2 C10_2 C11_2 108.3(5) . . ?
C9_2 C10_2 Fe6_2 68.9(3) . . ?
C11_2 C10_2 Fe6_2 69.6(3) . . ?
C9_2 C10_2 H10_2 125.9 . . ?
C11_2 C10_2 H10_2 125.9 . . ?
Fe6_2 C10_2 H10_2 127.3 . . ?
C10_2 C11_2 C7_2 107.1(4) . . ?
C10_2 C11_2 Fe6_2 70.6(2) . . ?
C7_2 C11_2 Fe6_2 67.9(2) . . ?
C10_2 C11_2 H11_2 126.4 . . ?
C7_2 C11_2 H11_2 126.4 . . ?
Fe6_2 C11_2 H11_2 126.7 . . ?
C5_22 C1_22 C2_22 118(2) . . ?
C5_22 C1_22 C1_8 110.7(19) . . ?
C2_22 C1_22 C1_8 131(2) . . ?
C5_22 C1_22 Fe6_22 64.8(16) . . ?
C2_22 C1_22 Fe6_22 81.0(17) . . ?
C1_8 C1_22 Fe6_22 129.3(17) . . ?
C1_22 C2_22 C3_22 93.0(19) . . ?
C1_22 C2_22 Al1_24 134(2) . . ?
C3_22 C2_22 Al1_24 132(3) . . ?
C1_22 C2_22 Fe6_22 62.6(15) . . ?
C3_22 C2_22 Fe6_22 58.6(15) . . ?
Al1_24 C2_22 Fe6_22 128.3(18) . . ?
C4_22 C3_22 C1_7 127(2) . . ?
C4_22 C3_22 C2_22 118(3) . . ?
C1_7 C3_22 C2_22 114.2(18) . . ?
C4_22 C3_22 Fe6_22 66.5(17) . . ?
C1_7 C3_22 Fe6_22 132.3(15) . . ?
C2_22 C3_22 Fe6_22 79(2) . . ?
C3_22 C4_22 C5_22 108(2) . . ?
C3_22 C4_22 Fe6_22 80.9(18) . . ?
C5_22 C4_22 Fe6_22 68.4(14) . . ?
C3_22 C4_22 H4_22 126.2 . . ?
C5_22 C4_22 H4_22 126.2 . . ?
Fe6_22 C4_22 H4_22 116.5 . . ?
C1_22 C5_22 C4_22 103(2) . . ?
C1_22 C5_22 Fe6_22 76.6(16) . . ?
C4_22 C5_22 Fe6_22 64.2(13) . . ?
C1_22 C5_22 H5_22 128.5 . . ?
C4_22 C5_22 H5_22 128.5 . . ?
Fe6_22 C5_22 H5_22 122.3 . . ?
C4_22 Fe6_22 C10_22 121.2(9) . . ?
C4_22 Fe6_22 C5_22 47.3(11) . . ?
C10_22 Fe6_22 C5_22 123.9(9) . . ?
C4_22 Fe6_22 C9_22 123.1(10) . . ?
C10_22 Fe6_22 C9_22 42.9(5) . . ?
C5_22 Fe6_22 C9_22 161.8(8) . . ?
C4_22 Fe6_22 C3_22 32.6(9) . . ?
C10_22 Fe6_22 C3_22 141.0(9) . . ?
C5_22 Fe6_22 C3_22 65.5(12) . . ?
C9_22 Fe6_22 C3_22 115.6(9) . . ?
C4_22 Fe6_22 C11_22 141.9(8) . . ?
C10_22 Fe6_22 C11_22 40.4(5) . . ?
C5_22 Fe6_22 C11_22 108.4(10) . . ?
C9_22 Fe6_22 C11_22 69.6(6) . . ?
C3_22 Fe6_22 C11_22 173.7(8) . . ?
C4_22 Fe6_22 C1_22 69.0(11) . . ?
C10_22 Fe6_22 C1_22 149.3(9) . . ?
C5_22 Fe6_22 C1_22 38.6(8) . . ?
C9_22 Fe6_22 C1_22 159.6(8) . . ?
C3_22 Fe6_22 C1_22 64.3(10) . . ?
C11_22 Fe6_22 C1_22 112.3(9) . . ?
C4_22 Fe6_22 C8_22 148.9(10) . . ?
C10_22 Fe6_22 C8_22 65.9(8) . . ?
C5_22 Fe6_22 C8_22 158.1(10) . . ?
C9_22 Fe6_22 C8_22 38.6(7) . . ?
C3_22 Fe6_22 C8_22 121.1(10) . . ?
C11_22 Fe6_22 C8_22 65.1(7) . . ?
C1_22 Fe6_22 C8_22 122.2(9) . . ?
C4_22 Fe6_22 C7_22 169.5(9) . . ?
C10_22 Fe6_22 C7_22 67.1(5) . . ?
C5_22 Fe6_22 C7_22 123.3(10) . . ?
C9_22 Fe6_22 C7_22 67.3(6) . . ?
C3_22 Fe6_22 C7_22 144.7(7) . . ?
C11_22 Fe6_22 C7_22 39.6(4) . . ?
C1_22 Fe6_22 C7_22 100.6(8) . . ?
C8_22 Fe6_22 C7_22 38.2(6) . . ?
C4_22 Fe6_22 C2_22 67.0(11) . . ?
C10_22 Fe6_22 C2_22 169.8(10) . . ?
C5_22 Fe6_22 C2_22 65.9(10) . . ?
C9_22 Fe6_22 C2_22 128.5(10) . . ?
C3_22 Fe6_22 C2_22 42.8(14) . . ?
C11_22 Fe6_22 C2_22 137.4(11) . . ?
C1_22 Fe6_22 C2_22 36.4(9) . . ?
C8_22 Fe6_22 C2_22 103.9(11) . . ?
C7_22 Fe6_22 C2_22 105.7(10) . . ?
C8_22 C7_22 C11_22 103.9(13) . . ?
C8_22 C7_22 Fe6_22 68.5(12) . . ?
C11_22 C7_22 Fe6_22 65.0(6) . . ?
C8_22 C7_22 H7_22 128.1 . . ?
C11_22 C7_22 H7_22 128.1 . . ?
Fe6_22 C7_22 H7_22 129.9 . . ?
C9_22 C8_22 C7_22 113.6(17) . . ?
C9_22 C8_22 Fe6_22 65.8(11) . . ?
C7_22 C8_22 Fe6_22 73.3(11) . . ?
C9_22 C8_22 H8_22 123.2 . . ?
C7_22 C8_22 H8_22 123.2 . . ?
Fe6_22 C8_22 H8_22 129.5 . . ?
C8_22 C9_22 C10_22 103.8(13) . . ?
C8_22 C9_22 Fe6_22 75.6(12) . . ?
C10_22 C9_22 Fe6_22 65.4(7) . . ?
C8_22 C9_22 H9_22 128.1 . . ?
C10_22 C9_22 H9_22 128.1 . . ?
Fe6_22 C9_22 H9_22 122.7 . . ?
C11_22 C10_22 C9_22 110.7(10) . . ?
C11_22 C10_22 Fe6_22 75.0(7) . . ?
C9_22 C10_22 Fe6_22 71.7(7) . . ?
C11_22 C10_22 H10_22 124.6 . . ?
C9_22 C10_22 H10_22 124.6 . . ?
Fe6_22 C10_22 H10_22 120.3 . . ?
C10_22 C11_22 C7_22 108.0(10) . . ?
C10_22 C11_22 Fe6_22 64.6(7) . . ?
C7_22 C11_22 Fe6_22 75.4(7) . . ?
C10_22 C11_22 H11_22 126.0 . . ?
C7_22 C11_22 H11_22 126.0 . . ?
Fe6_22 C11_22 H11_22 125.3 . . ?

_refine_diff_density_max         0.552
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.062

