#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/34/4103459.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4103459
loop_
_publ_author_name
'Chang-Zhi Li'
'Yutaka Matsuo'
'Eiichi Nakamura'
_publ_section_title
;
 Octupole-like Supramolecular Aggregates of Conical Iron Fullerene
 Complexes into a Three-Dimensional Liquid Crystalline Lattice
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15514
_journal_page_last               15515
_journal_paper_doi               10.1021/ja1073933
_journal_volume                  132
_journal_year                    2010
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C146 H111 Fe1 Si5'
_chemical_formula_sum            'C181 H198 Fe Si5'
_chemical_formula_weight         2569.69
_chemical_name_systematic
;
 CpFeMe5C60MeAr5
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      88
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2010-03-11
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   30.5806(7)
_cell_length_b                   30.5806(7)
_cell_length_c                   68.5594(15)
_cell_measurement_temperature    120(2)
_cell_volume                     64115(3)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1494
_diffrn_reflns_av_sigmaI/netI    0.0815
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       83
_diffrn_reflns_limit_l_min       -88
_diffrn_reflns_number            309237
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    0.181
_exptl_absorpt_correction_T_max  0.9647
_exptl_absorpt_correction_T_min  0.8689
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.065
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             22080
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.103
_refine_diff_density_min         -0.899
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       0.00005(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.815
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1360
_refine_ls_number_reflns         36740
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.815
_refine_ls_R_factor_all          0.2529
_refine_ls_R_factor_gt           0.1418
_refine_ls_shift/su_max          14.154
_refine_ls_shift/su_mean         0.202
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3524
_refine_ls_wR_factor_ref         0.3835
_reflns_number_gt                14703
_reflns_number_total             36740
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja1073933_si_001.cif
_cod_data_source_block           CpFedecaC12
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_original_formula_sum        'C181 H198 Fe1 Si5'
_cod_database_code               4103459
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y+1/2, z'
'-y+3/4, x+1/4, z+1/4'
'y+1/4, -x+1/4, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1, z+1/2'
'-y+5/4, x+3/4, z+3/4'
'y+3/4, -x+3/4, z+3/4'
'-x, -y, -z'
'x, y-1/2, -z'
'y-3/4, -x-1/4, -z-1/4'
'-y-1/4, x-1/4, -z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y, -z+1/2'
'y-1/4, -x+1/4, -z+1/4'
'-y+1/4, x+1/4, -z+1/4'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.169994(19) 0.856886(19) 0.338653(7) 0.07697(18) Uani 1 1 d . . .
Si1 Si 0.31969(11) 0.33897(8) 0.33370(5) 0.2650(13) Uani 1 1 d . . .
Si2 Si 0.40019(7) 0.45973(6) 0.20953(3) 0.1563(7) Uani 1 1 d . E .
Si3 Si 0.14102(7) 0.57062(8) 0.13264(2) 0.1776(8) Uani 1 1 d . . .
Si4 Si -0.12179(6) 0.51025(7) 0.20181(3) 0.1545(7) Uani 1 1 d . . .
Si5 Si -0.06719(14) 0.40146(13) 0.36933(5) 0.5019(13) Uani 1 1 d . . .
C1 C 0.20209(12) 0.79898(12) 0.33228(4) 0.0654(10) Uani 1 1 d . . .
C2 C 0.18908(12) 0.82028(11) 0.31471(5) 0.0639(10) Uani 1 1 d . . .
C3 C 0.14401(13) 0.82428(11) 0.31463(5) 0.0669(11) Uani 1 1 d . . .
C4 C 0.12772(12) 0.80558(12) 0.33258(5) 0.0675(11) Uani 1 1 d . . .
C5 C 0.16372(12) 0.79045(12) 0.34320(4) 0.0671(11) Uani 1 1 d . . .
C6 C 0.16065(12) 0.75597(12) 0.35905(4) 0.0696(11) Uani 1 1 d . . .
C7 C 0.19705(12) 0.72186(12) 0.35453(4) 0.0668(11) Uani 1 1 d . . .
C8 C 0.23343(12) 0.73132(12) 0.34372(4) 0.0650(11) Uani 1 1 d . . .
C9 C 0.24463(12) 0.77587(12) 0.33511(4) 0.0655(11) Uani 1 1 d . . .
C10 C 0.26045(11) 0.76245(12) 0.31452(4) 0.0620(10) Uani 1 1 d . . .
C11 C 0.24867(11) 0.78332(12) 0.29775(4) 0.0627(10) Uani 1 1 d . . .
C12 C 0.21713(12) 0.82317(11) 0.29652(4) 0.0648(10) Uani 1 1 d . . .
C13 C 0.18700(11) 0.80950(11) 0.27981(4) 0.0598(10) Uani 1 1 d . . .
C14 C 0.14298(12) 0.81361(11) 0.27974(4) 0.0629(10) Uani 1 1 d . . .
C15 C 0.11593(12) 0.83214(12) 0.29694(5) 0.0682(11) Uani 1 1 d . . .
C16 C 0.07866(12) 0.79831(12) 0.29792(5) 0.0661(11) Uani 1 1 d . . .
C17 C 0.06303(11) 0.78020(12) 0.31447(5) 0.0668(11) Uani 1 1 d . . .
C18 C 0.08082(12) 0.79047(12) 0.33544(5) 0.0707(11) Uani 1 1 d . . .
C19 C 0.08427(12) 0.74394(12) 0.34384(4) 0.0677(11) Uani 1 1 d . . .
C20 C 0.11933(12) 0.72829(13) 0.35417(4) 0.0696(11) Uani 1 1 d . . .
C21 C 0.13067(12) 0.68369(12) 0.35294(4) 0.0663(11) Uani 1 1 d . . .
C22 C 0.17804(13) 0.67926(12) 0.35315(4) 0.0674(11) Uani 1 1 d . . .
C23 C 0.19684(12) 0.64619(12) 0.34218(4) 0.0656(11) Uani 1 1 d . . .
C24 C 0.23562(12) 0.65507(12) 0.33147(4) 0.0635(10) Uani 1 1 d . . .
C25 C 0.25271(12) 0.69718(12) 0.33194(4) 0.0649(10) Uani 1 1 d . . .
C26 C 0.26886(11) 0.71653(12) 0.31420(4) 0.0626(10) Uani 1 1 d . . .
C27 C 0.26622(11) 0.69165(11) 0.29695(4) 0.0590(10) Uani 1 1 d . . .
C28 C 0.25333(11) 0.71372(11) 0.27936(4) 0.0588(10) Uani 1 1 d . . .
C29 C 0.24405(11) 0.75749(11) 0.27986(4) 0.0586(10) Uani 1 1 d . . .
C30 C 0.20691(11) 0.77348(11) 0.26917(4) 0.0606(10) Uani 1 1 d . . .
C31 C 0.18245(12) 0.74398(12) 0.25823(4) 0.0625(10) Uani 1 1 d . . .
C32 C 0.13518(12) 0.74821(12) 0.25811(4) 0.0644(10) Uani 1 1 d . . .
C33 C 0.11634(12) 0.78290(12) 0.26908(4) 0.0664(11) Uani 1 1 d . . .
C34 C 0.07711(12) 0.77307(12) 0.28002(5) 0.0674(11) Uani 1 1 d . . .
C35 C 0.06017(12) 0.73112(13) 0.27926(5) 0.0682(11) Uani 1 1 d . . .
C36 C 0.04454(11) 0.71142(13) 0.29698(5) 0.0671(11) Uani 1 1 d . . .
C37 C 0.04678(12) 0.73555(13) 0.31424(5) 0.0677(11) Uani 1 1 d . . .
C38 C 0.05966(12) 0.71400(12) 0.33190(5) 0.0682(11) Uani 1 1 d . . .
C39 C 0.06934(11) 0.66975(13) 0.33099(5) 0.0679(11) Uani 1 1 d . . .
C40 C 0.10625(12) 0.65441(12) 0.34182(4) 0.0675(11) Uani 1 1 d . . .
C41 C 0.12650(12) 0.61902(12) 0.33098(4) 0.0656(10) Uani 1 1 d . . .
C42 C 0.17077(12) 0.61508(11) 0.33144(4) 0.0644(10) Uani 1 1 d . . .
C43 C 0.19803(12) 0.59516(12) 0.31444(4) 0.0683(11) Uani 1 1 d . . .
C44 C 0.23536(11) 0.62941(12) 0.31352(4) 0.0636(10) Uani 1 1 d . . .
C45 C 0.25017(11) 0.64805(12) 0.29671(4) 0.0612(10) Uani 1 1 d . . .
C46 C 0.23102(11) 0.63723(11) 0.27673(4) 0.0617(10) Uani 1 1 d . . .
C47 C 0.22777(11) 0.68385(11) 0.26791(4) 0.0590(10) Uani 1 1 d . . .
C48 C 0.19315(12) 0.69888(12) 0.25738(4) 0.0615(10) Uani 1 1 d . . .
C49 C 0.15155(11) 0.67156(12) 0.25304(4) 0.0620(10) Uani 1 1 d . . .
C50 C 0.11591(12) 0.70637(12) 0.25714(4) 0.0650(10) Uani 1 1 d . . .
C51 C 0.07892(12) 0.69716(12) 0.26747(4) 0.0646(10) Uani 1 1 d . . .
C52 C 0.06761(12) 0.65193(12) 0.27576(4) 0.0665(11) Uani 1 1 d . C .
C53 C 0.05290(11) 0.66574(13) 0.29663(4) 0.0669(11) Uani 1 1 d . . .
C54 C 0.06585(12) 0.64466(12) 0.31325(5) 0.0665(10) Uani 1 1 d . . .
C55 C 0.09532(12) 0.60415(12) 0.31500(4) 0.0692(11) Uani 1 1 d . . .
C56 C 0.12159(12) 0.59605(12) 0.29492(5) 0.0671(11) Uani 1 1 d . . .
C57 C 0.17007(12) 0.60010(12) 0.29605(4) 0.0665(11) Uani 1 1 d . . .
C58 C 0.18509(12) 0.62170(11) 0.27998(4) 0.0620(10) Uani 1 1 d . . .
C59 C 0.14814(12) 0.63785(12) 0.26912(4) 0.0624(10) Uani 1 1 d . . .
C60 C 0.11068(12) 0.62738(12) 0.27848(5) 0.0679(11) Uani 1 1 d . . .
C61 C 0.19898(19) 0.88895(15) 0.36148(6) 0.1117(18) Uani 1 1 d . . .
H61 H 0.2189 0.8746 0.3711 0.134 Uiso 1 1 calc R . .
C62 C 0.21322(16) 0.90719(15) 0.34343(6) 0.0985(15) Uani 1 1 d . . .
H62 H 0.2439 0.9097 0.3385 0.118 Uiso 1 1 calc R . .
C63 C 0.17508(19) 0.92212(14) 0.33438(7) 0.1125(18) Uani 1 1 d . . .
H63 H 0.1738 0.9371 0.3214 0.135 Uiso 1 1 calc R . .
C64 C 0.13785(17) 0.91225(15) 0.34650(8) 0.1215(18) Uani 1 1 d . . .
H64 H 0.1066 0.9197 0.3439 0.146 Uiso 1 1 calc R . .
C65 C 0.15529(18) 0.89098(15) 0.36353(8) 0.1123(18) Uani 1 1 d . . .
H65 H 0.1380 0.8798 0.3749 0.135 Uiso 1 1 calc R . .
C66 C 0.27960(12) 0.80133(13) 0.34691(5) 0.0751(12) Uani 1 1 d . . .
H66 H 0.2850 0.8297 0.3407 0.090 Uiso 1 1 calc R . .
H66A H 0.3068 0.7845 0.3472 0.090 Uiso 1 1 calc R . .
H66B H 0.2691 0.8059 0.3603 0.090 Uiso 1 1 calc R . .
C67 C 0.24030(12) 0.86641(11) 0.29325(5) 0.0707(11) Uani 1 1 d . . .
H67 H 0.2186 0.8899 0.2921 0.085 Uiso 1 1 calc R . .
H67A H 0.2576 0.8648 0.2812 0.085 Uiso 1 1 calc R . .
H67B H 0.2597 0.8725 0.3043 0.085 Uiso 1 1 calc R . .
C68 C 0.10087(14) 0.87994(13) 0.29409(6) 0.0836(13) Uani 1 1 d . . .
H68 H 0.0839 0.8893 0.3055 0.100 Uiso 1 1 calc R . .
H68A H 0.0827 0.8820 0.2824 0.100 Uiso 1 1 calc R . .
H68B H 0.1265 0.8989 0.2926 0.100 Uiso 1 1 calc R . .
C69 C 0.05153(13) 0.82067(13) 0.34731(5) 0.0796(12) Uani 1 1 d . . .
H69 H 0.0635 0.8238 0.3605 0.096 Uiso 1 1 calc R . .
H69A H 0.0221 0.8082 0.3481 0.096 Uiso 1 1 calc R . .
H69B H 0.0502 0.8494 0.3410 0.096 Uiso 1 1 calc R . .
C70 C 0.16079(14) 0.77326(14) 0.37986(4) 0.0833(13) Uani 1 1 d . . .
H70 H 0.1880 0.7893 0.3823 0.100 Uiso 1 1 calc R . .
H70A H 0.1586 0.7487 0.3890 0.100 Uiso 1 1 calc R . .
H70B H 0.1358 0.7929 0.3817 0.100 Uiso 1 1 calc R . .
C71 C 0.11136(16) 0.54893(14) 0.28697(6) 0.0981(15) Uani 1 1 d . . .
H71 H 0.1206 0.5469 0.2733 0.118 Uiso 1 1 calc R . .
H71A H 0.0799 0.5433 0.2879 0.118 Uiso 1 1 calc R . .
H71B H 0.1273 0.5272 0.2947 0.118 Uiso 1 1 calc R . .
C72 C 0.21526(13) 0.54919(13) 0.31864(5) 0.0749(12) Uani 1 1 d . . .
C73 C 0.22932(16) 0.53755(15) 0.33689(6) 0.0994(15) Uani 1 1 d . . .
H73 H 0.2264 0.5577 0.3473 0.119 Uiso 1 1 calc R . .
C74 C 0.24760(18) 0.49709(15) 0.34039(6) 0.1111(17) Uani 1 1 d . . .
H74 H 0.2577 0.4901 0.3531 0.133 Uiso 1 1 calc R . .
C75 C 0.25140(16) 0.46681(16) 0.32571(7) 0.1068(16) Uani 1 1 d . . .
C76 C 0.23401(18) 0.47808(16) 0.30706(7) 0.1134(18) Uani 1 1 d . . .
H76 H 0.2344 0.4571 0.2968 0.136 Uiso 1 1 calc R . .
C77 C 0.21700(16) 0.51834(14) 0.30378(6) 0.0972(15) Uani 1 1 d . . .
H77 H 0.2062 0.5255 0.2912 0.117 Uiso 1 1 calc R . .
C78 C 0.27179(18) 0.42375(17) 0.32868(7) 0.1225(18) Uani 1 1 d . . .
C79 C 0.2896(2) 0.39067(19) 0.33138(9) 0.169(2) Uani 1 1 d . . .
C80 C 0.3526(8) 0.3417(6) 0.3564(3) 0.809(13) Uani 1 1 d . . .
H169 H 0.3380 0.3210 0.3654 0.971 Uiso 1 1 calc R . .
H170 H 0.3808 0.3279 0.3530 0.971 Uiso 1 1 calc R . .
C81 C 0.2827(6) 0.2977(3) 0.3376(4) 0.777(19) Uani 1 1 d . . .
H81 H 0.2773 0.2822 0.3253 0.933 Uiso 1 1 calc R . .
H81A H 0.2551 0.3102 0.3424 0.933 Uiso 1 1 calc R . .
H81B H 0.2943 0.2773 0.3473 0.933 Uiso 1 1 calc R . .
C82 C 0.3601(4) 0.3360(4) 0.3138(3) 0.642(9) Uani 1 1 d . . .
H82 H 0.3451 0.3297 0.3015 0.770 Uiso 1 1 calc R . .
H82A H 0.3812 0.3128 0.3166 0.770 Uiso 1 1 calc R . .
H82B H 0.3754 0.3640 0.3127 0.770 Uiso 1 1 calc R . .
C83 C 0.26016(12) 0.60695(12) 0.26448(5) 0.0664(11) Uani 1 1 d . . .
C84 C 0.24455(14) 0.56920(13) 0.25638(5) 0.0819(13) Uani 1 1 d . . .
H84 H 0.2146 0.5618 0.2581 0.098 Uiso 1 1 calc R . .
C85 C 0.27140(15) 0.54105(13) 0.24554(6) 0.0907(14) Uani 1 1 d . . .
H85 H 0.2597 0.5150 0.2401 0.109 Uiso 1 1 calc R . .
C86 C 0.31540(15) 0.55159(13) 0.24286(5) 0.0833(13) Uani 1 1 d . . .
C87 C 0.33116(13) 0.59015(13) 0.25097(5) 0.0774(12) Uani 1 1 d . . .
H87 H 0.3610 0.5979 0.2493 0.093 Uiso 1 1 calc R . .
C88 C 0.30387(13) 0.61745(13) 0.26151(5) 0.0727(11) Uani 1 1 d . . .
H88 H 0.3152 0.6438 0.2668 0.087 Uiso 1 1 calc R . .
C89 C 0.34295(15) 0.52241(14) 0.23190(6) 0.0939(14) Uani 1 1 d . . .
C90 C 0.36595(17) 0.49825(15) 0.22305(7) 0.1112(17) Uani 1 1 d . . .
C91 C 0.4579(2) 0.4702(3) 0.21546(10) 0.170(3) Uani 1 1 d . . .
H91 H 0.4683 0.5002 0.2120 0.203 Uiso 1 1 calc R A 3
C92 C 0.3863(4) 0.4046(3) 0.2183(2) 0.452(7) Uani 1 1 d . . .
H92 H 0.3544 0.4014 0.2188 0.543 Uiso 1 1 calc R E .
H92A H 0.3984 0.4004 0.2314 0.543 Uiso 1 1 calc R . .
H92B H 0.3986 0.3828 0.2094 0.543 Uiso 1 1 calc R . .
C93 C 0.3911(2) 0.4684(2) 0.18350(10) 0.198(3) Uani 1 1 d . . .
H93 H 0.3634 0.4547 0.1796 0.238 Uiso 1 1 calc R E .
H93A H 0.4151 0.4553 0.1761 0.238 Uiso 1 1 calc R . .
H93B H 0.3898 0.4998 0.1808 0.238 Uiso 1 1 calc R . .
C94 C 0.14935(12) 0.65345(12) 0.23224(4) 0.0666(11) Uani 1 1 d . . .
C95 C 0.14986(12) 0.68217(13) 0.21665(4) 0.0685(11) Uani 1 1 d . . .
H95 H 0.1521 0.7127 0.2190 0.082 Uiso 1 1 calc R . .
C96 C 0.14717(12) 0.66685(14) 0.19755(5) 0.0761(12) Uani 1 1 d . . .
H96 H 0.1470 0.6871 0.1870 0.091 Uiso 1 1 calc R . .
C97 C 0.14471(13) 0.62210(15) 0.19373(5) 0.0792(13) Uani 1 1 d . F .
C98 C 0.14502(14) 0.59311(15) 0.20936(5) 0.0891(14) Uani 1 1 d . . .
H98 H 0.1440 0.5625 0.2071 0.107 Uiso 1 1 calc R . .
C99 C 0.14685(14) 0.60929(14) 0.22859(5) 0.0843(13) Uani 1 1 d . . .
H99 H 0.1463 0.5894 0.2392 0.101 Uiso 1 1 calc R . .
C100 C 0.14330(14) 0.60602(16) 0.17412(5) 0.0956(15) Uani 1 1 d . . .
C101 C 0.14341(17) 0.59247(18) 0.15749(6) 0.1165(18) Uani 1 1 d . F .
C102 C 0.1870(3) 0.5919(3) 0.11890(8) 0.228(4) Uani 1 1 d . F .
H102 H 0.1860 0.5806 0.1055 0.274 Uiso 1 1 calc R . .
H103 H 0.2144 0.5828 0.1251 0.274 Uiso 1 1 calc R . .
H104 H 0.1855 0.6239 0.1186 0.274 Uiso 1 1 calc R . .
C103 C 0.1576(4) 0.5073(3) 0.13479(13) 0.427(9) Uani 1 1 d D F .
H105 H 0.1631 0.4917 0.1224 0.512 Uiso 1 1 calc R B 3
H106 H 0.1785 0.4996 0.1453 0.512 Uiso 1 1 calc R B 3
C104 C 0.0855(3) 0.5698(5) 0.12465(12) 0.410(7) Uani 1 1 d . F .
H107 H 0.0689 0.5488 0.1325 0.492 Uiso 1 1 calc R . .
H108 H 0.0843 0.5610 0.1109 0.492 Uiso 1 1 calc R . .
H109 H 0.0727 0.5990 0.1261 0.492 Uiso 1 1 calc R . .
C105 C 0.03403(12) 0.62799(14) 0.26337(5) 0.0720(11) Uani 1 1 d . . .
C106 C 0.0019(3) 0.6021(3) 0.27014(9) 0.100(3) Uani 0.60 1 d P C 1
H110 H -0.0017 0.6004 0.2839 0.120 Uiso 0.60 1 calc PR C 1
C107 C -0.0266(3) 0.5775(3) 0.25852(10) 0.098(2) Uani 0.60 1 d P C 1
H111 H -0.0464 0.5576 0.2644 0.118 Uiso 0.60 1 calc PR C 1
C108 C -0.02607(14) 0.58182(16) 0.23971(6) 0.0930(14) Uani 1 1 d . . .
C109 C 0.0074(3) 0.6071(3) 0.23125(10) 0.113(3) Uani 0.60 1 d P C 1
H112 H 0.0113 0.6072 0.2175 0.135 Uiso 0.60 1 calc PR C 1
C110 C 0.0340(2) 0.6312(3) 0.24285(9) 0.100(3) Uani 0.60 1 d P C 1
H113 H 0.0535 0.6512 0.2369 0.120 Uiso 0.60 1 calc PR C 1
C111 C -0.05623(16) 0.55875(18) 0.22784(7) 0.1118(17) Uani 1 1 d . C .
C112 C -0.0823(2) 0.5399(2) 0.21726(8) 0.135(2) Uani 1 1 d . . .
C113 C -0.16292(19) 0.5489(2) 0.19369(10) 0.201(3) Uani 1 1 d . . .
H164 H -0.1507 0.5673 0.1833 0.301 Uiso 1 1 calc R C .
H165 H -0.1719 0.5674 0.2047 0.301 Uiso 1 1 calc R . .
H166 H -0.1884 0.5330 0.1887 0.301 Uiso 1 1 calc R . .
C114 C -0.0924(3) 0.4891(3) 0.18074(12) 0.324(4) Uani 1 1 d . . .
H167 H -0.0700 0.5109 0.1770 0.389 Uiso 1 1 calc R C 3
H168 H -0.0766 0.4624 0.1849 0.389 Uiso 1 1 calc R C 3
C115 C -0.1503(2) 0.4674(2) 0.21662(11) 0.194(3) Uani 1 1 d . . .
H118 H -0.1660 0.4813 0.2274 0.233 Uiso 1 1 calc R C .
H119 H -0.1287 0.4468 0.2218 0.233 Uiso 1 1 calc R . .
H120 H -0.1712 0.4517 0.2084 0.233 Uiso 1 1 calc R . .
C116 C 0.07028(13) 0.56423(12) 0.32225(5) 0.0724(11) Uani 1 1 d . . .
C117 C 0.09097(15) 0.53114(13) 0.33155(5) 0.0866(13) Uani 1 1 d . . .
H121 H 0.1219 0.5322 0.3328 0.104 Uiso 1 1 calc R . .
C118 C 0.06889(18) 0.49591(16) 0.33933(6) 0.1066(17) Uani 1 1 d . . .
H122 H 0.0845 0.4732 0.3458 0.128 Uiso 1 1 calc R . .
C119 C 0.0238(2) 0.49395(17) 0.33768(7) 0.1242(19) Uani 1 1 d . . .
C120 C 0.00155(17) 0.52629(16) 0.32800(6) 0.1067(16) Uani 1 1 d . . .
H123 H -0.0292 0.5245 0.3263 0.128 Uiso 1 1 calc R . .
C121 C 0.02529(15) 0.56210(15) 0.32068(5) 0.0903(14) Uani 1 1 d . . .
H124 H 0.0100 0.5854 0.3145 0.108 Uiso 1 1 calc R . .
C122 C -0.0026(2) 0.4584(2) 0.34687(9) 0.177(3) Uani 1 1 d . . .
C123 C -0.0237(3) 0.4302(3) 0.35412(12) 0.286(3) Uani 1 1 d . . .
C124 C -0.1276(5) 0.4365(11) 0.3703(3) 0.983(19) Uani 1 1 d . . .
H125 H -0.1262 0.4587 0.3806 1.474 Uiso 1 1 calc R . .
H126 H -0.1515 0.4161 0.3730 1.474 Uiso 1 1 calc R . .
H127 H -0.1326 0.4508 0.3577 1.474 Uiso 1 1 calc R . .
C125 C -0.0579(9) 0.3584(3) 0.35301(15) 0.67(2) Uani 1 1 d . . .
H128 H -0.0795 0.3352 0.3553 0.805 Uiso 1 1 calc R . .
H129 H -0.0284 0.3467 0.3550 0.805 Uiso 1 1 calc R . .
H130 H -0.0607 0.3691 0.3396 0.805 Uiso 1 1 calc R . .
C126 C -0.0464(4) 0.3820(3) 0.39058(13) 0.290(5) Uani 1 1 d . . .
H131 H -0.0308 0.4085 0.3955 0.348 Uiso 1 1 calc R D 3
C127 C -0.0015(4) 0.6457(3) 0.25965(13) 0.083(3) Uani 0.40 1 d P C 2
H132 H -0.0072 0.6743 0.2645 0.099 Uiso 0.40 1 calc PR C 2
C128 C -0.0341(4) 0.6239(3) 0.24827(13) 0.087(3) Uani 0.40 1 d P C 2
H133 H -0.0616 0.6376 0.2463 0.104 Uiso 0.40 1 calc PR C 2
C129 C 0.0126(5) 0.5687(4) 0.2430(3) 0.165(7) Uani 0.40 1 d P C 2
H134 H 0.0205 0.5418 0.2370 0.198 Uiso 0.40 1 calc PR C 2
C130 C 0.0452(4) 0.5887(5) 0.2542(2) 0.159(6) Uani 0.40 1 d P C 2
H135 H 0.0734 0.5762 0.2556 0.191 Uiso 0.40 1 calc PR C 2
C132 C 0.4652(6) 0.4579(6) 0.2355(3) 0.218(7) Uiso 0.50 1 d P E 3
H136 H 0.4608 0.4261 0.2376 0.262 Uiso 0.50 1 calc PR E 3
H137 H 0.4460 0.4744 0.2445 0.262 Uiso 0.50 1 calc PR E 3
C133 C 0.5183(8) 0.4722(8) 0.2382(4) 0.315(12) Uiso 0.50 1 d P E 3
H138 H 0.5198 0.5031 0.2339 0.378 Uiso 0.50 1 calc PR E 3
H139 H 0.5341 0.4552 0.2281 0.378 Uiso 0.50 1 calc PR E 3
C134 C 0.5578(9) 0.4691(10) 0.2629(4) 0.353(15) Uiso 0.50 1 d P E 3
H140 H 0.5387 0.4747 0.2744 0.423 Uiso 0.50 1 calc PR E 3
H141 H 0.5682 0.4385 0.2641 0.423 Uiso 0.50 1 calc PR E 3
C135 C 0.5899(10) 0.4929(10) 0.2645(4) 0.333(14) Uiso 0.50 1 d P E 3
C136 C 0.4880(7) 0.4300(7) 0.2064(3) 0.253(9) Uiso 0.50 1 d P E 3
H142 H 0.4812 0.4256 0.1924 0.303 Uiso 0.50 1 calc PR E 3
H143 H 0.4821 0.4024 0.2134 0.303 Uiso 0.50 1 calc PR E 3
C137 C 0.5446(9) 0.4458(9) 0.2094(4) 0.330(14) Uiso 0.50 1 d P E 3
H144 H 0.5497 0.4749 0.2035 0.396 Uiso 0.50 1 calc PR E 3
H145 H 0.5519 0.4476 0.2235 0.396 Uiso 0.50 1 calc PR E 3
C138 C 0.5760(6) 0.4083(6) 0.1985(3) 0.218(7) Uiso 0.50 1 d P E 3
H146 H 0.5695 0.3795 0.2045 0.262 Uiso 0.50 1 calc PR E 3
H147 H 0.5673 0.4067 0.1846 0.262 Uiso 0.50 1 calc PR E 3
C139 C 0.6179(5) 0.4143(5) 0.1992(2) 0.176(5) Uiso 0.50 1 d P E 3
H148 H 0.6257 0.4180 0.2131 0.211 Uiso 0.50 1 calc PR E 3
H149 H 0.6240 0.4425 0.1927 0.211 Uiso 0.50 1 calc PR E 3
C140 C 0.6481(8) 0.3829(7) 0.1912(3) 0.278(11) Uiso 0.50 1 d P E 3
H150 H 0.6381 0.3824 0.1775 0.333 Uiso 0.50 1 calc PR E 3
H151 H 0.6751 0.4007 0.1909 0.333 Uiso 0.50 1 calc PR E 3
C141 C 0.6635(19) 0.3472(19) 0.1925(8) 0.57(3) Uiso 0.50 1 d P . .
C142 C 0.1076(6) 0.5127(14) 0.1411(6) 0.76(3) Uiso 1 1 d D F 3
C145 C -0.0793(7) 0.4245(7) 0.1123(3) 0.502(12) Uiso 1 1 d . C 3
H171 H -0.0560 0.4466 0.1105 0.602 Uiso 1 1 calc R C 3
H172 H -0.0660 0.3973 0.1175 0.602 Uiso 1 1 calc R C 3
C147 C -0.0757(9) 0.3835(8) 0.0743(4) 0.601(17) Uiso 1 1 d . C 3
H173 H -0.0447 0.3859 0.0785 0.722 Uiso 1 1 calc R C 3
H174 H -0.0843 0.3527 0.0764 0.722 Uiso 1 1 calc R C 3
C148 C -0.0760(7) 0.3905(7) 0.0531(3) 0.491(13) Uiso 1 1 d . C 3
H175 H -0.0614 0.4193 0.0524 0.589 Uiso 1 1 calc R C 3
H176 H -0.1074 0.3972 0.0511 0.589 Uiso 1 1 calc R C 3
C149 C -0.0628(11) 0.3696(11) 0.0301(5) 0.631(19) Uiso 1 1 d . C 3
C151 C -0.0746(7) 0.3530(7) 0.4430(3) 0.246(9) Uiso 0.50 1 d P G 3
H177 H -0.0776 0.3829 0.4484 0.295 Uiso 0.50 1 calc PR G 3
H178 H -0.1042 0.3403 0.4446 0.295 Uiso 0.50 1 calc PR G 3
C153 C -0.0536(5) 0.3320(5) 0.4608(2) 0.164(5) Uiso 0.50 1 d P G 3
H179 H -0.0387 0.3569 0.4672 0.197 Uiso 0.50 1 calc PR G 3
H180 H -0.0789 0.3252 0.4692 0.197 Uiso 0.50 1 calc PR G 3
C154 C -0.0231(5) 0.2947(5) 0.4644(2) 0.192(6) Uiso 0.50 1 d P G 3
H181 H 0.0044 0.3113 0.4626 0.230 Uiso 0.50 1 calc PR G 3
H182 H -0.0274 0.2800 0.4517 0.230 Uiso 0.50 1 calc PR G 3
C155 C 0.0000 0.2500 0.4766(3) 0.283(7) Uiso 1 2 d S . 3
C156 C 0.0459(12) 0.3252(13) 0.3989(6) 0.47(2) Uiso 0.50 1 d P H 3
H183 H 0.0716 0.3303 0.3904 0.564 Uiso 0.50 1 calc PR H 3
H184 H 0.0476 0.3489 0.4087 0.564 Uiso 0.50 1 calc PR H 3
C157 C 0.0664(6) 0.2812(6) 0.4132(3) 0.214(7) Uiso 0.50 1 d P H 3
H185 H 0.0490 0.2827 0.4254 0.257 Uiso 0.50 1 calc PR H 3
H186 H 0.0558 0.2548 0.4063 0.257 Uiso 0.50 1 calc PR H 3
C158 C 0.1166(6) 0.2667(6) 0.4210(3) 0.241(8) Uiso 0.50 1 d P H 3
H187 H 0.1254 0.2504 0.4091 0.289 Uiso 0.50 1 calc PR H 3
H188 H 0.1070 0.2434 0.4301 0.289 Uiso 0.50 1 calc PR H 3
C159 C 0.1716(11) 0.2739(11) 0.4311(5) 0.388(16) Uiso 0.50 1 d P H 3
C160 C -0.0807(12) 0.3716(12) 0.4096(5) 0.44(2) Uiso 0.50 1 d P G 3
H160 H -0.0996 0.3480 0.4044 0.523 Uiso 0.50 1 calc PR G 3
H161 H -0.0996 0.3979 0.4099 0.523 Uiso 0.50 1 calc PR G 3
C161 C -0.0009(8) 0.3502(8) 0.3816(3) 0.279(10) Uiso 0.50 1 d P H 3
H162 H 0.0142 0.3686 0.3718 0.335 Uiso 0.50 1 calc PR H 3
H163 H -0.0137 0.3252 0.3744 0.335 Uiso 0.50 1 calc PR H 3
C162 C -0.1203(4) 0.4442(4) 0.12809(17) 0.335(6) Uiso 1 1 d . C 3
H189 H -0.1374 0.4685 0.1223 0.401 Uiso 1 1 calc R C 3
H190 H -0.1402 0.4208 0.1327 0.401 Uiso 1 1 calc R C 3
C164 C -0.1155(4) 0.4790(4) 0.16449(17) 0.317(5) Uiso 1 1 d . C 3
H191 H -0.1320 0.5050 0.1601 0.380 Uiso 1 1 calc R C 3
H192 H -0.1368 0.4557 0.1676 0.380 Uiso 1 1 calc R C 3
C163 C -0.0831(4) 0.4622(4) 0.14666(19) 0.374(6) Uiso 1 1 d . C 3
H193 H -0.0645 0.4864 0.1419 0.449 Uiso 1 1 calc R C 3
H194 H -0.0641 0.4379 0.1511 0.449 Uiso 1 1 calc R C 3
C166 C 0.3639(3) 0.3776(3) 0.36813(14) 0.256(4) Uiso 1 1 d . . .
C165 C -0.1064(3) 0.4149(3) 0.09119(13) 0.266(4) Uiso 1 1 d . C 3
H195 H -0.1141 0.4432 0.0851 0.319 Uiso 1 1 calc R C 3
H196 H -0.1340 0.3993 0.0942 0.319 Uiso 1 1 calc R C 3
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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_3
C63 Fe1 C64 41.7(2) .
C63 Fe1 C61 66.7(2) .
C64 Fe1 C61 66.9(2) .
C63 Fe1 C65 68.62(19) .
C64 Fe1 C65 41.3(2) .
C61 Fe1 C65 38.3(2) .
C63 Fe1 C62 40.1(2) .
C64 Fe1 C62 69.2(2) .
C61 Fe1 C62 40.65(18) .
C65 Fe1 C62 68.13(19) .
C63 Fe1 C5 179.0(2) .
C64 Fe1 C5 137.37(18) .
C61 Fe1 C5 113.31(16) .
C65 Fe1 C5 110.77(17) .
C62 Fe1 C5 140.58(17) .
C63 Fe1 C1 140.93(18) .
C64 Fe1 C1 176.63(19) .
C61 Fe1 C1 111.43(18) .
C65 Fe1 C1 135.61(18) .
C62 Fe1 C1 111.65(17) .
C5 Fe1 C1 40.05(13) .
C63 Fe1 C4 139.9(2) .
C64 Fe1 C4 112.46(18) .
C61 Fe1 C4 141.69(17) .
C65 Fe1 C4 114.52(17) .
C62 Fe1 C4 177.34(15) .
C5 Fe1 C4 39.50(14) .
C1 Fe1 C4 66.82(14) .
C63 Fe1 C2 113.38(16) .
C64 Fe1 C2 142.86(19) .
C61 Fe1 C2 137.94(19) .
C65 Fe1 C2 175.39(19) .
C62 Fe1 C2 110.48(16) .
C5 Fe1 C2 67.29(13) .
C1 Fe1 C2 40.28(13) .
C4 Fe1 C2 66.91(13) .
C63 Fe1 C3 112.77(17) .
C64 Fe1 C3 115.08(19) .
C61 Fe1 C3 176.69(19) .
C65 Fe1 C3 144.89(19) .
C62 Fe1 C3 136.89(15) .
C5 Fe1 C3 67.23(13) .
C1 Fe1 C3 66.72(14) .
C4 Fe1 C3 40.70(13) .
C2 Fe1 C3 38.91(14) .
C81 Si1 C79 108.4(6) .
C81 Si1 C82 121.4(10) .
C79 Si1 C82 108.3(4) .
C81 Si1 C80 105.1(12) .
C79 Si1 C80 107.8(6) .
C82 Si1 C80 105.1(9) .
C93 Si2 C90 108.4(3) .
C93 Si2 C91 109.7(3) .
C90 Si2 C91 109.0(3) .
C93 Si2 C92 114.6(5) .
C90 Si2 C92 107.0(4) .
C91 Si2 C92 108.0(5) .
C104 Si3 C102 125.7(4) .
C104 Si3 C101 109.2(3) .
C102 Si3 C101 108.8(3) .
C104 Si3 C103 104.4(6) .
C102 Si3 C103 100.9(4) .
C101 Si3 C103 105.9(3) .
C104 Si3 C142 67.3(8) .
C102 Si3 C142 144.5(9) .
C101 Si3 C142 94.0(11) .
C103 Si3 C142 45.4(7) .
C114 Si4 C113 109.3(4) .
C114 Si4 C112 107.9(3) .
C113 Si4 C112 108.0(3) .
C114 Si4 C115 114.3(4) .
C113 Si4 C115 107.4(3) .
C112 Si4 C115 109.7(3) .
C126 Si5 C125 103.0(7) .
C126 Si5 C123 111.7(5) .
C125 Si5 C123 83.4(7) .
C126 Si5 C124 118.3(7) .
C125 Si5 C124 122.4(11) .
C123 Si5 C124 112.8(8) .
C5 C1 C2 107.4(3) .
C5 C1 C9 124.5(3) .
C2 C1 C9 124.7(3) .
C5 C1 Fe1 69.7(2) .
C2 C1 Fe1 69.9(2) .
C9 C1 Fe1 142.2(3) .
C3 C2 C1 108.8(3) .
C3 C2 C12 123.7(3) .
C1 C2 C12 124.3(3) .
C3 C2 Fe1 71.01(19) .
C1 C2 Fe1 69.86(19) .
C12 C2 Fe1 141.2(3) .
C2 C3 C4 107.7(3) .
C2 C3 C15 125.8(3) .
C4 C3 C15 123.6(3) .
C2 C3 Fe1 70.1(2) .
C4 C3 Fe1 69.35(19) .
C15 C3 Fe1 141.1(3) .
C5 C4 C3 107.6(3) .
C5 C4 C18 125.1(3) .
C3 C4 C18 123.7(3) .
C5 C4 Fe1 69.8(2) .
C3 C4 Fe1 70.0(2) .
C18 C4 Fe1 142.4(3) .
C4 C5 C1 108.4(3) .
C4 C5 C6 123.6(3) .
C1 C5 C6 123.9(3) .
C4 C5 Fe1 70.7(2) .
C1 C5 Fe1 70.2(2) .
C6 C5 Fe1 143.0(2) .
C5 C6 C70 115.5(3) .
C5 C6 C7 106.2(3) .
C70 C6 C7 114.7(3) .
C5 C6 C20 105.9(3) .
C70 C6 C20 113.1(3) .
C7 C6 C20 100.0(3) .
C8 C7 C22 119.2(3) .
C8 C7 C6 123.2(3) .
C22 C7 C6 109.5(3) .
C7 C8 C25 118.8(3) .
C7 C8 C9 125.6(3) .
C25 C8 C9 109.7(3) .
C1 C9 C8 106.1(3) .
C1 C9 C10 106.2(3) .
C8 C9 C10 100.8(3) .
C1 C9 C66 115.5(3) .
C8 C9 C66 113.7(3) .
C10 C9 C66 113.2(3) .
C11 C10 C26 119.7(3) .
C11 C10 C9 124.2(3) .
C26 C10 C9 109.3(3) .
C10 C11 C29 118.6(3) .
C10 C11 C12 125.1(3) .
C29 C11 C12 108.5(3) .
C2 C12 C67 115.9(3) .
C2 C12 C13 105.0(3) .
C67 C12 C13 114.1(3) .
C2 C12 C11 105.1(3) .
C67 C12 C11 113.7(3) .
C13 C12 C11 101.5(3) .
C14 C13 C30 119.0(3) .
C14 C13 C12 125.2(3) .
C30 C13 C12 109.3(3) .
C13 C14 C33 120.2(3) .
C13 C14 C15 124.3(3) .
C33 C14 C15 108.8(3) .
C3 C15 C16 106.2(3) .
C3 C15 C68 115.0(3) .
C16 C15 C68 114.9(3) .
C3 C15 C14 104.5(3) .
C16 C15 C14 100.6(3) .
C68 C15 C14 114.2(3) .
C17 C16 C34 118.8(3) .
C17 C16 C15 125.1(3) .
C34 C16 C15 110.1(3) .
C16 C17 C37 119.8(3) .
C16 C17 C18 124.4(3) .
C37 C17 C18 108.4(3) .
C4 C18 C69 116.1(3) .
C4 C18 C19 105.4(3) .
C69 C18 C19 113.7(3) .
C4 C18 C17 105.7(3) .
C69 C18 C17 114.0(3) .
C19 C18 C17 100.5(3) .
C20 C19 C38 118.7(3) .
C20 C19 C18 124.7(3) .
C38 C19 C18 109.8(3) .
C19 C20 C21 119.9(3) .
C19 C20 C6 123.8(3) .
C21 C20 C6 109.8(3) .
C40 C21 C20 121.5(3) .
C40 C21 C22 118.6(3) .
C20 C21 C22 109.5(3) .
C23 C22 C7 122.2(3) .
C23 C22 C21 118.4(3) .
C7 C22 C21 108.7(3) .
C22 C23 C24 119.2(3) .
C22 C23 C42 121.9(3) .
C24 C23 C42 108.9(3) .
C25 C24 C23 118.6(3) .
C25 C24 C44 121.3(3) .
C23 C24 C44 109.2(3) .
C24 C25 C26 119.3(3) .
C24 C25 C8 121.9(3) .
C26 C25 C8 108.4(3) .
C27 C26 C10 122.3(3) .
C27 C26 C25 117.9(3) .
C10 C26 C25 109.2(3) .
C26 C27 C45 122.4(3) .
C26 C27 C28 117.8(3) .
C45 C27 C28 109.7(3) .
C29 C28 C27 119.7(3) .
C29 C28 C47 121.5(3) .
C27 C28 C47 108.0(3) .
C28 C29 C30 118.9(3) .
C28 C29 C11 121.9(3) .
C30 C29 C11 108.6(3) .
C31 C30 C29 118.6(3) .
C31 C30 C13 122.4(3) .
C29 C30 C13 109.4(3) .
C30 C31 C48 121.9(3) .
C30 C31 C32 118.7(3) .
C48 C31 C32 108.4(3) .
C50 C32 C33 122.2(3) .
C50 C32 C31 109.6(3) .
C33 C32 C31 117.8(3) .
C32 C33 C34 117.1(3) .
C32 C33 C14 121.7(3) .
C34 C33 C14 109.9(3) .
C35 C34 C33 118.9(3) .
C35 C34 C16 122.5(3) .
C33 C34 C16 107.5(3) .
C34 C35 C51 122.8(3) .
C34 C35 C36 118.7(3) .
C51 C35 C36 107.8(3) .
C37 C36 C53 121.7(3) .
C37 C36 C35 118.6(3) .
C53 C36 C35 109.8(3) .
C36 C37 C38 119.1(3) .
C36 C37 C17 121.5(3) .
C38 C37 C17 109.2(3) .
C39 C38 C37 118.0(3) .
C39 C38 C19 122.3(3) .
C37 C38 C19 109.3(3) .
C38 C39 C40 117.7(3) .
C38 C39 C54 122.8(3) .
C40 C39 C54 108.8(3) .
C21 C40 C39 119.8(3) .
C21 C40 C41 122.0(3) .
C39 C40 C41 108.4(3) .
C42 C41 C40 118.6(3) .
C42 C41 C55 127.9(3) .
C40 C41 C55 108.9(3) .
C41 C42 C23 120.2(3) .
C41 C42 C43 123.4(3) .
C23 C42 C43 110.1(3) .
C57 C43 C72 116.0(3) .
C57 C43 C44 108.1(3) .
C72 C43 C44 112.0(3) .
C57 C43 C42 106.2(3) .
C72 C43 C42 113.8(3) .
C44 C43 C42 99.2(3) .
C45 C44 C24 119.1(3) .
C45 C44 C43 124.2(3) .
C24 C44 C43 109.4(3) .
C44 C45 C27 119.8(3) .
C44 C45 C46 122.7(3) .
C27 C45 C46 110.2(3) .
C58 C46 C45 107.1(3) .
C58 C46 C83 115.7(3) .
C45 C46 C83 113.5(3) .
C58 C46 C47 106.8(3) .
C45 C46 C47 100.1(3) .
C83 C46 C47 112.2(3) .
C48 C47 C28 119.9(3) .
C48 C47 C46 124.5(3) .
C28 C47 C46 109.7(3) .
C47 C48 C31 119.1(3) .
C47 C48 C49 123.9(3) .
C31 C48 C49 110.0(3) .
C59 C49 C94 115.4(3) .
C59 C49 C48 106.5(3) .
C94 C49 C48 114.2(3) .
C59 C49 C50 106.7(3) .
C94 C49 C50 112.7(3) .
C48 C49 C50 99.9(3) .
C51 C50 C32 120.6(3) .
C51 C50 C49 122.4(3) .
C32 C50 C49 109.8(3) .
C50 C51 C35 118.3(3) .
C50 C51 C52 124.4(3) .
C35 C51 C52 110.7(3) .
C105 C52 C60 114.4(3) .
C105 C52 C51 112.3(3) .
C60 C52 C51 107.1(3) .
C105 C52 C53 116.7(3) .
C60 C52 C53 105.7(3) .
C51 C52 C53 99.3(3) .
C54 C53 C36 120.1(3) .
C54 C53 C52 123.6(3) .
C36 C53 C52 109.5(3) .
C53 C54 C39 118.2(3) .
C53 C54 C55 127.9(3) .
C39 C54 C55 108.6(3) .
C116 C55 C41 108.6(3) .
C116 C55 C54 112.1(3) .
C41 C55 C54 100.5(3) .
C116 C55 C56 113.9(3) .
C41 C55 C56 110.4(3) .
C54 C55 C56 110.4(3) .
C57 C56 C60 101.8(3) .
C57 C56 C71 107.0(3) .
C60 C56 C71 106.1(3) .
C57 C56 C55 116.0(3) .
C60 C56 C55 115.3(3) .
C71 C56 C55 109.7(3) .
C58 C57 C56 109.5(3) .
C58 C57 C43 121.7(3) .
C56 C57 C43 126.2(3) .
C57 C58 C59 108.6(3) .
C57 C58 C46 126.1(3) .
C59 C58 C46 123.3(3) .
C60 C59 C58 109.8(3) .
C60 C59 C49 124.5(3) .
C58 C59 C49 123.8(3) .
C59 C60 C56 108.4(3) .
C59 C60 C52 123.8(3) .
C56 C60 C52 126.2(3) .
C65 C61 C62 112.1(5) .
C65 C61 Fe1 70.9(3) .
C62 C61 Fe1 69.9(3) .
C63 C62 C61 105.0(4) .
C63 C62 Fe1 68.7(3) .
C61 C62 Fe1 69.4(3) .
C62 C63 C64 109.6(4) .
C62 C63 Fe1 71.2(3) .
C64 C63 Fe1 69.5(3) .
C65 C64 C63 105.6(5) .
C65 C64 Fe1 70.0(3) .
C63 C64 Fe1 68.9(3) .
C61 C65 C64 107.7(5) .
C61 C65 Fe1 70.8(3) .
C64 C65 Fe1 68.6(3) .
C73 C72 C77 118.8(4) .
C73 C72 C43 121.3(3) .
C77 C72 C43 120.0(3) .
C72 C73 C74 121.3(4) .
C75 C74 C73 120.8(4) .
C74 C75 C76 117.5(4) .
C74 C75 C78 122.6(5) .
C76 C75 C78 119.9(4) .
C77 C76 C75 120.7(4) .
C76 C77 C72 120.6(4) .
C79 C78 C75 176.9(7) .
C78 C79 Si1 175.4(6) .
C166 C80 Si1 130.5(12) .
C84 C83 C88 118.1(3) .
C84 C83 C46 121.9(3) .
C88 C83 C46 119.9(3) .
C83 C84 C85 121.9(4) .
C86 C85 C84 119.5(4) .
C87 C86 C85 118.5(4) .
C87 C86 C89 122.1(4) .
C85 C86 C89 119.3(4) .
C88 C87 C86 120.7(4) .
C87 C88 C83 121.1(4) .
C90 C89 C86 179.2(6) .
C89 C90 Si2 178.3(5) .
C132 C91 C136 94.5(11) .
C132 C91 Si2 108.3(8) .
C136 C91 Si2 108.7(8) .
C99 C94 C95 118.9(3) .
C99 C94 C49 121.8(3) .
C95 C94 C49 119.3(3) .
C94 C95 C96 120.8(4) .
C95 C96 C97 120.6(3) .
C96 C97 C98 118.7(3) .
C96 C97 C100 121.0(4) .
C98 C97 C100 120.3(4) .
C97 C98 C99 119.8(4) .
C94 C99 C98 121.1(4) .
C101 C100 C97 178.1(5) .
C100 C101 Si3 177.2(5) .
C142 C103 Si3 71.3(16) .
C127 C105 C106 71.8(6) .
C127 C105 C130 119.7(8) .
C106 C105 C130 80.1(8) .
C127 C105 C110 76.3(6) .
C106 C105 C110 112.6(5) .
C130 C105 C110 67.2(8) .
C127 C105 C52 119.8(6) .
C106 C105 C52 125.7(4) .
C130 C105 C52 120.0(6) .
C110 C105 C52 121.7(4) .
C105 C106 C107 125.1(6) .
C108 C107 C106 120.2(7) .
C129 C108 C107 78.7(9) .
C129 C108 C109 64.5(8) .
C107 C108 C109 118.4(5) .
C129 C108 C111 123.4(8) .
C107 C108 C111 120.8(5) .
C109 C108 C111 120.6(5) .
C129 C108 C128 111.7(8) .
C107 C108 C128 71.5(5) .
C109 C108 C128 78.5(6) .
C111 C108 C128 124.7(6) .
C110 C109 C108 119.5(6) .
C109 C110 C105 123.3(7) .
C112 C111 C108 178.2(6) .
C111 C112 Si4 178.5(6) .
C164 C114 Si4 118.4(7) .
C117 C116 C121 117.9(4) .
C117 C116 C55 121.2(4) .
C121 C116 C55 120.8(4) .
C116 C117 C118 122.5(4) .
C117 C118 C119 119.3(5) .
C120 C119 C118 120.2(5) .
C120 C119 C122 117.4(6) .
C118 C119 C122 122.4(5) .
C119 C120 C121 118.5(5) .
C116 C121 C120 121.5(4) .
C123 C122 C119 179.8(9) .
C122 C123 Si5 160.9(9) .
C160 C126 Si5 119.4(14) .
C160 C126 C161 129.3(16) .
Si5 C126 C161 100.7(9) .
C105 C127 C128 121.3(9) .
C127 C128 C108 121.4(9) .
C108 C129 C130 128.5(13) .
C105 C130 C129 116.7(12) .
C91 C132 C133 100.5(14) .
C132 C133 C134 129.1(17) .
C135 C134 C133 120(3) .
C91 C136 C137 106.9(15) .
C138 C137 C136 108.4(18) .
C139 C138 C137 117.1(17) .
C138 C139 C140 121.7(17) .
C141 C140 C139 147(4) .
C103 C142 Si3 63.3(12) .
C165 C145 C162 103.6(12) .
C148 C147 C165 124(2) .
C147 C148 C149 147(2) .
C153 C151 C160 155.5(17) .
C154 C153 C151 136.2(15) .
C153 C154 C155 158.3(13) .
C154 C155 C154 123.3(15) 2
C157 C156 C161 150(2) .
C158 C157 C156 134.1(18) .
C157 C158 C159 157.5(18) .
C126 C160 C151 137(2) .
C126 C161 C156 123.6(17) .
C163 C162 C145 95.0(10) .
C114 C164 C163 111.5(10) .
C162 C163 C164 103.9(9) .
C145 C165 C147 113.1(12) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C63 2.022(4) .
Fe1 C64 2.030(5) .
Fe1 C61 2.048(5) .
Fe1 C65 2.049(5) .
Fe1 C62 2.055(5) .
Fe1 C5 2.065(4) .
Fe1 C1 2.071(4) .
Fe1 C4 2.075(4) .
Fe1 C2 2.071(3) .
Fe1 C3 2.083(3) .
Si1 C81 1.716(15) .
Si1 C79 1.837(6) .
Si1 C82 1.843(14) .
Si1 C80 1.856(19) .
Si2 C93 1.826(7) .
Si2 C90 1.829(5) .
Si2 C91 1.839(7) .
Si2 C92 1.838(9) .
Si3 C104 1.785(10) .
Si3 C102 1.814(7) .
Si3 C101 1.831(4) .
Si3 C103 2.006(10) .
Si3 C142 2.13(4) .
Si4 C114 1.821(8) .
Si4 C113 1.815(7) .
Si4 C112 1.844(6) .
Si4 C115 1.874(7) .
Si5 C126 1.697(10) .
Si5 C125 1.751(11) .
Si5 C123 1.905(8) .
Si5 C124 2.13(2) .
C1 C5 1.416(5) .
C1 C2 1.426(5) .
C1 C9 1.493(5) .
C2 C3 1.384(5) .
C2 C12 1.516(4) .
C3 C4 1.446(5) .
C3 C15 1.505(5) .
C4 C5 1.399(5) .
C4 C18 1.520(5) .
C5 C6 1.517(5) .
C6 C70 1.522(4) .
C6 C7 1.557(5) .
C6 C20 1.557(5) .
C7 C8 1.368(5) .
C7 C22 1.430(5) .
C8 C25 1.445(5) .
C8 C9 1.524(5) .
C9 C10 1.547(4) .
C9 C66 1.551(5) .
C10 C11 1.364(4) .
C10 C26 1.428(5) .
C11 C29 1.466(4) .
C11 C12 1.556(5) .
C12 C67 1.517(5) .
C12 C13 1.529(5) .
C13 C14 1.352(5) .
C13 C30 1.454(5) .
C14 C33 1.442(5) .
C14 C15 1.548(5) .
C15 C16 1.541(5) .
C15 C68 1.545(5) .
C16 C17 1.350(5) .
C16 C34 1.451(5) .
C17 C37 1.453(5) .
C17 C18 1.569(5) .
C18 C69 1.522(5) .
C18 C19 1.539(5) .
C19 C20 1.371(5) .
C19 C38 1.440(5) .
C20 C21 1.410(5) .
C21 C40 1.393(5) .
C21 C22 1.455(5) .
C22 C23 1.385(5) .
C23 C24 1.421(5) .
C23 C42 1.443(5) .
C24 C25 1.390(5) .
C24 C44 1.460(5) .
C25 C26 1.440(4) .
C26 C27 1.409(4) .
C27 C45 1.421(5) .
C27 C28 1.437(4) .
C28 C29 1.369(5) .
C28 C47 1.436(5) .
C29 C30 1.437(5) .
C30 C31 1.391(5) .
C31 C48 1.419(5) .
C31 C32 1.451(5) .
C32 C50 1.410(5) .
C32 C33 1.422(5) .
C33 C34 1.446(5) .
C34 C35 1.385(5) .
C35 C51 1.435(5) .
C35 C36 1.438(5) .
C36 C37 1.396(5) .
C36 C53 1.420(5) .
C37 C38 1.434(5) .
C38 C39 1.387(5) .
C39 C40 1.430(5) .
C39 C54 1.442(5) .
C40 C41 1.452(5) .
C41 C42 1.359(5) .
C41 C55 1.522(5) .
C42 C43 1.557(5) .
C43 C57 1.531(5) .
C43 C72 1.529(5) .
C43 C44 1.551(5) .
C44 C45 1.363(4) .
C45 C46 1.526(4) .
C46 C58 1.499(5) .
C46 C83 1.535(5) .
C46 C47 1.552(5) .
C47 C48 1.361(5) .
C48 C49 1.551(5) .
C49 C59 1.513(4) .
C49 C94 1.532(4) .
C49 C50 1.549(5) .
C50 C51 1.364(5) .
C51 C52 1.535(5) .
C52 C105 1.520(5) .
C52 C60 1.528(5) .
C52 C53 1.558(4) .
C53 C54 1.368(5) .
C54 C55 1.537(5) .
C55 C116 1.524(5) .
C55 C56 1.613(5) .
C56 C57 1.490(5) .
C56 C60 1.517(5) .
C56 C71 1.572(5) .
C57 C58 1.364(4) .
C58 C59 1.441(5) .
C59 C60 1.351(5) .
C61 C65 1.345(7) .
C61 C62 1.425(6) .
C62 C63 1.398(7) .
C63 C64 1.441(7) .
C64 C65 1.439(7) .
C72 C73 1.370(5) .
C72 C77 1.389(5) .
C73 C74 1.379(6) .
C74 C75 1.373(6) .
C75 C76 1.427(7) .
C75 C78 1.471(7) .
C76 C77 1.355(6) .
C78 C79 1.163(7) .
C80 C166 1.40(2) .
C83 C84 1.367(5) .
C83 C88 1.390(5) .
C84 C85 1.402(6) .
C85 C86 1.396(6) .
C86 C87 1.390(6) .
C86 C89 1.440(6) .
C87 C88 1.384(5) .
C89 C90 1.187(6) .
C91 C132 1.443(18) .
C91 C136 1.66(2) .
C94 C99 1.375(5) .
C94 C95 1.383(5) .
C95 C96 1.393(4) .
C96 C97 1.395(6) .
C97 C98 1.391(5) .
C97 C100 1.432(5) .
C98 C99 1.410(5) .
C100 C101 1.213(5) .
C103 C142 1.598(16) .
C105 C127 1.241(11) .
C105 C106 1.343(8) .
C105 C130 1.397(14) .
C105 C110 1.410(7) .
C106 C107 1.402(10) .
C107 C108 1.296(8) .
C108 C129 1.268(16) .
C108 C109 1.407(9) .
C108 C111 1.418(6) .
C108 C128 1.436(10) .
C109 C110 1.356(10) .
C111 C112 1.223(7) .
C114 C164 1.355(12) .
C116 C117 1.353(5) .
C116 C121 1.382(6) .
C117 C118 1.379(6) .
C118 C119 1.384(7) .
C119 C120 1.372(7) .
C119 C122 1.494(8) .
C120 C121 1.407(6) .
C122 C123 1.186(8) .
C126 C160 1.70(4) .
C126 C161 1.80(2) .
C127 C128 1.430(14) .
C129 C130 1.400(19) .
C132 C133 1.69(3) .
C133 C134 2.09(4) .
C134 C135 1.23(4) .
C136 C137 1.81(3) .
C137 C138 1.67(3) .
C138 C139 1.29(2) .
C139 C140 1.44(2) .
C140 C141 1.19(6) .
C145 C165 1.70(2) .
C145 C162 1.76(2) .
C147 C148 1.47(3) .
C147 C165 1.77(3) .
C148 C149 1.75(4) .
C151 C153 1.52(2) .
C151 C160 2.37(4) .
C153 C154 1.49(2) .
C154 C155 1.750(18) .
C155 C154 1.750(18) 2
C156 C157 1.78(4) .
C156 C161 2.01(4) .
C157 C158 1.68(2) .
C158 C159 1.83(4) .
C162 C163 1.794(16) .
C164 C163 1.655(16) .
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_4
C63 Fe1 C1 C5 -180(11) .
C64 Fe1 C1 C5 41(3) .
C61 Fe1 C1 C5 101.2(2) .
C65 Fe1 C1 C5 64.7(3) .
C62 Fe1 C1 C5 145.0(2) .
C4 Fe1 C1 C5 -37.32(19) .
C2 Fe1 C1 C5 -118.4(3) .
C3 Fe1 C1 C5 -81.8(2) .
C63 Fe1 C1 C2 -61.3(3) .
C64 Fe1 C1 C2 160(3) .
C61 Fe1 C1 C2 -140.4(2) .
C65 Fe1 C1 C2 -176.9(3) .
C62 Fe1 C1 C2 -96.5(2) .
C5 Fe1 C1 C2 118.4(3) .
C4 Fe1 C1 C2 81.1(2) .
C3 Fe1 C1 C2 36.6(2) .
C63 Fe1 C1 C9 59.7(5) .
C64 Fe1 C1 C9 -79(3) .
C61 Fe1 C1 C9 -19.4(4) .
C65 Fe1 C1 C9 -55.9(5) .
C62 Fe1 C1 C9 24.5(4) .
C5 Fe1 C1 C9 -120.5(4) .
C4 Fe1 C1 C9 -157.9(4) .
C2 Fe1 C1 C9 121.0(5) .
C3 Fe1 C1 C9 157.7(4) .
C5 C1 C2 C3 -0.8(4) .
C9 C1 C2 C3 159.0(3) .
Fe1 C1 C2 C3 -60.6(2) .
C5 C1 C2 C12 -161.1(3) .
C9 C1 C2 C12 -1.3(6) .
Fe1 C1 C2 C12 139.0(3) .
C5 C1 C2 Fe1 59.9(2) .
C9 C1 C2 Fe1 -140.3(4) .
C63 Fe1 C2 C3 -97.8(3) .
C64 Fe1 C2 C3 -58.8(4) .
C61 Fe1 C2 C3 -178.4(3) .
C65 Fe1 C2 C3 147(2) .
C62 Fe1 C2 C3 -141.1(2) .
C5 Fe1 C2 C3 81.4(2) .
C1 Fe1 C2 C3 119.2(3) .
C4 Fe1 C2 C3 38.4(2) .
C63 Fe1 C2 C1 143.0(3) .
C64 Fe1 C2 C1 -178.0(3) .
C61 Fe1 C2 C1 62.3(3) .
C65 Fe1 C2 C1 28(2) .
C62 Fe1 C2 C1 99.7(2) .
C5 Fe1 C2 C1 -37.8(2) .
C4 Fe1 C2 C1 -80.9(2) .
C3 Fe1 C2 C1 -119.2(3) .
C63 Fe1 C2 C12 22.8(5) .
C64 Fe1 C2 C12 61.8(5) .
C61 Fe1 C2 C12 -57.8(5) .
C65 Fe1 C2 C12 -92(2) .
C62 Fe1 C2 C12 -20.4(5) .
C5 Fe1 C2 C12 -158.0(5) .
C1 Fe1 C2 C12 -120.1(5) .
C4 Fe1 C2 C12 159.0(4) .
C3 Fe1 C2 C12 120.6(5) .
C1 C2 C3 C4 0.6(4) .
C12 C2 C3 C4 161.0(3) .
Fe1 C2 C3 C4 -59.4(2) .
C1 C2 C3 C15 -160.7(3) .
C12 C2 C3 C15 -0.2(6) .
Fe1 C2 C3 C15 139.4(4) .
C1 C2 C3 Fe1 59.9(2) .
C12 C2 C3 Fe1 -139.6(3) .
C63 Fe1 C3 C2 99.5(3) .
C64 Fe1 C3 C2 145.2(2) .
C61 Fe1 C3 C2 19(3) .
C65 Fe1 C3 C2 -175.7(3) .
C62 Fe1 C3 C2 59.5(3) .
C5 Fe1 C3 C2 -81.6(2) .
C1 Fe1 C3 C2 -37.9(2) .
C4 Fe1 C3 C2 -118.9(3) .
C63 Fe1 C3 C4 -141.6(3) .
C64 Fe1 C3 C4 -95.9(3) .
C61 Fe1 C3 C4 138(3) .
C65 Fe1 C3 C4 -56.8(4) .
C62 Fe1 C3 C4 178.3(3) .
C5 Fe1 C3 C4 37.3(2) .
C1 Fe1 C3 C4 81.0(2) .
C2 Fe1 C3 C4 118.9(3) .
C63 Fe1 C3 C15 -23.4(5) .
C64 Fe1 C3 C15 22.4(5) .
C61 Fe1 C3 C15 -104(3) .
C65 Fe1 C3 C15 61.5(5) .
C62 Fe1 C3 C15 -63.4(5) .
C5 Fe1 C3 C15 155.6(4) .
C1 Fe1 C3 C15 -160.8(4) .
C4 Fe1 C3 C15 118.3(5) .
C2 Fe1 C3 C15 -122.9(5) .
C2 C3 C4 C5 -0.1(4) .
C15 C3 C4 C5 161.6(3) .
Fe1 C3 C4 C5 -59.9(3) .
C2 C3 C4 C18 -159.8(3) .
C15 C3 C4 C18 1.9(5) .
Fe1 C3 C4 C18 140.4(3) .
C2 C3 C4 Fe1 59.8(2) .
C15 C3 C4 Fe1 -138.4(3) .
C63 Fe1 C4 C5 -179(11) .
C64 Fe1 C4 C5 -138.6(2) .
C61 Fe1 C4 C5 -57.9(4) .
C65 Fe1 C4 C5 -93.4(3) .
C62 Fe1 C4 C5 93(4) .
C1 Fe1 C4 C5 37.83(19) .
C2 Fe1 C4 C5 81.8(2) .
C3 Fe1 C4 C5 118.5(3) .
C63 Fe1 C4 C3 62.7(3) .
C64 Fe1 C4 C3 102.9(3) .
C61 Fe1 C4 C3 -176.4(3) .
C65 Fe1 C4 C3 148.1(2) .
C62 Fe1 C4 C3 -25(4) .
C5 Fe1 C4 C3 -118.5(3) .
C1 Fe1 C4 C3 -80.7(2) .
C2 Fe1 C4 C3 -36.7(2) .
C63 Fe1 C4 C18 -57.0(5) .
C64 Fe1 C4 C18 -16.8(5) .
C61 Fe1 C4 C18 64.0(5) .
C65 Fe1 C4 C18 28.4(5) .
C62 Fe1 C4 C18 -145(4) .
C5 Fe1 C4 C18 121.8(5) .
C1 Fe1 C4 C18 159.7(4) .
C2 Fe1 C4 C18 -156.4(4) .
C3 Fe1 C4 C18 -119.6(5) .
C3 C4 C5 C1 -0.3(4) .
C18 C4 C5 C1 159.0(3) .
Fe1 C4 C5 C1 -60.3(3) .
C3 C4 C5 C6 -158.5(3) .
C18 C4 C5 C6 0.8(5) .
Fe1 C4 C5 C6 141.5(3) .
C3 C4 C5 Fe1 60.0(2) .
C18 C4 C5 Fe1 -140.7(3) .
C2 C1 C5 C4 0.7(4) .
C9 C1 C5 C4 -159.2(3) .
Fe1 C1 C5 C4 60.6(3) .
C2 C1 C5 C6 158.8(3) .
C9 C1 C5 C6 -1.1(5) .
Fe1 C1 C5 C6 -141.3(3) .
C2 C1 C5 Fe1 -59.9(2) .
C9 C1 C5 Fe1 140.2(3) .
C63 Fe1 C5 C4 52(11) .
C64 Fe1 C5 C4 64.5(3) .
C61 Fe1 C5 C4 145.1(2) .
C65 Fe1 C5 C4 103.7(2) .
C62 Fe1 C5 C4 -175.8(2) .
C1 Fe1 C5 C4 -118.8(3) .
C2 Fe1 C5 C4 -80.8(2) .
C3 Fe1 C5 C4 -38.41(19) .
C63 Fe1 C5 C1 171(100) .
C64 Fe1 C5 C1 -176.7(3) .
C61 Fe1 C5 C1 -96.1(2) .
C65 Fe1 C5 C1 -137.4(2) .
C62 Fe1 C5 C1 -57.0(3) .
C4 Fe1 C5 C1 118.8(3) .
C2 Fe1 C5 C1 38.05(19) .
C3 Fe1 C5 C1 80.4(2) .
C63 Fe1 C5 C6 -69(11) .
C64 Fe1 C5 C6 -56.2(6) .
C61 Fe1 C5 C6 24.5(5) .
C65 Fe1 C5 C6 -16.9(5) .
C62 Fe1 C5 C6 63.6(5) .
C1 Fe1 C5 C6 120.6(5) .
C4 Fe1 C5 C6 -120.6(5) .
C2 Fe1 C5 C6 158.6(5) .
C3 Fe1 C5 C6 -159.0(5) .
C4 C5 C6 C70 -100.5(4) .
C1 C5 C6 C70 104.7(4) .
Fe1 C5 C6 C70 2.3(6) .
C4 C5 C6 C7 131.2(3) .
C1 C5 C6 C7 -23.6(4) .
Fe1 C5 C6 C7 -126.0(4) .
C4 C5 C6 C20 25.5(4) .
C1 C5 C6 C20 -129.3(3) .
Fe1 C5 C6 C20 128.3(4) .
C5 C6 C7 C8 23.2(4) .
C70 C6 C7 C8 -105.6(4) .
C20 C6 C7 C8 133.2(3) .
C5 C6 C7 C22 -124.9(3) .
C70 C6 C7 C22 106.3(3) .
C20 C6 C7 C22 -14.9(3) .
C22 C7 C8 C25 -3.0(5) .
C6 C7 C8 C25 -148.2(3) .
C22 C7 C8 C9 147.2(3) .
C6 C7 C8 C9 2.0(5) .
C5 C1 C9 C8 25.8(4) .
C2 C1 C9 C8 -130.7(3) .
Fe1 C1 C9 C8 127.3(3) .
C5 C1 C9 C10 132.4(3) .
C2 C1 C9 C10 -24.0(5) .
Fe1 C1 C9 C10 -126.1(3) .
C5 C1 C9 C66 -101.2(4) .
C2 C1 C9 C66 102.4(4) .
Fe1 C1 C9 C66 0.3(5) .
C7 C8 C9 C1 -26.4(4) .
C25 C8 C9 C1 126.0(3) .
C7 C8 C9 C10 -137.0(3) .
C25 C8 C9 C10 15.4(4) .
C7 C8 C9 C66 101.7(4) .
C25 C8 C9 C66 -106.0(3) .
C1 C9 C10 C11 25.2(5) .
C8 C9 C10 C11 135.6(4) .
C66 C9 C10 C11 -102.6(4) .
C1 C9 C10 C26 -125.6(3) .
C8 C9 C10 C26 -15.2(4) .
C66 C9 C10 C26 106.6(3) .
C26 C10 C11 C29 1.3(5) .
C9 C10 C11 C29 -146.7(3) .
C26 C10 C11 C12 147.0(3) .
C9 C10 C11 C12 -1.0(6) .
C3 C2 C12 C67 101.2(4) .
C1 C2 C12 C67 -101.4(4) .
Fe1 C2 C12 C67 -0.8(6) .
C3 C2 C12 C13 -25.8(4) .
C1 C2 C12 C13 131.7(3) .
Fe1 C2 C12 C13 -127.7(4) .
C3 C2 C12 C11 -132.5(3) .
C1 C2 C12 C11 25.0(4) .
Fe1 C2 C12 C11 125.6(4) .
C10 C11 C12 C2 -24.0(5) .
C29 C11 C12 C2 124.6(3) .
C10 C11 C12 C67 103.8(4) .
C29 C11 C12 C67 -107.7(3) .
C10 C11 C12 C13 -133.2(3) .
C29 C11 C12 C13 15.3(3) .
C2 C12 C13 C14 26.6(4) .
C67 C12 C13 C14 -101.4(4) .
C11 C12 C13 C14 135.9(3) .
C2 C12 C13 C30 -124.7(3) .
C67 C12 C13 C30 107.2(3) .
C11 C12 C13 C30 -15.4(3) .
C30 C13 C14 C33 -0.7(5) .
C12 C13 C14 C33 -149.5(3) .
C30 C13 C14 C15 147.5(3) .
C12 C13 C14 C15 -1.3(5) .
C2 C3 C15 C16 131.3(4) .
C4 C3 C15 C16 -27.1(4) .
Fe1 C3 C15 C16 -125.7(4) .
C2 C3 C15 C68 -100.5(4) .
C4 C3 C15 C68 101.1(4) .
Fe1 C3 C15 C68 2.6(6) .
C2 C3 C15 C14 25.5(5) .
C4 C3 C15 C14 -132.9(3) .
Fe1 C3 C15 C14 128.5(4) .
C13 C14 C15 C3 -24.7(5) .
C33 C14 C15 C3 126.6(3) .
C13 C14 C15 C16 -134.7(3) .
C33 C14 C15 C16 16.6(4) .
C13 C14 C15 C68 101.8(4) .
C33 C14 C15 C68 -107.0(4) .
C3 C15 C16 C17 26.9(5) .
C68 C15 C16 C17 -101.4(4) .
C14 C15 C16 C17 135.5(4) .
C3 C15 C16 C34 -125.2(3) .
C68 C15 C16 C34 106.5(3) .
C14 C15 C16 C34 -16.5(4) .
C34 C16 C17 C37 2.6(5) .
C15 C16 C17 C37 -147.3(4) .
C34 C16 C17 C18 149.2(3) .
C15 C16 C17 C18 -0.7(6) .
C5 C4 C18 C69 100.4(4) .
C3 C4 C18 C69 -103.4(4) .
Fe1 C4 C18 C69 -2.4(6) .
C5 C4 C18 C19 -26.3(4) .
C3 C4 C18 C19 129.8(3) .
Fe1 C4 C18 C19 -129.2(4) .
C5 C4 C18 C17 -132.1(3) .
C3 C4 C18 C17 24.0(5) .
Fe1 C4 C18 C17 125.0(4) .
C16 C17 C18 C4 -25.0(5) .
C37 C17 C18 C4 124.8(3) .
C16 C17 C18 C69 103.7(4) .
C37 C17 C18 C69 -106.5(3) .
C16 C17 C18 C19 -134.3(4) .
C37 C17 C18 C19 15.5(3) .
C4 C18 C19 C20 25.4(4) .
C69 C18 C19 C20 -102.8(4) .
C17 C18 C19 C20 135.0(3) .
C4 C18 C19 C38 -125.2(3) .
C69 C18 C19 C38 106.6(3) .
C17 C18 C19 C38 -15.6(3) .
C38 C19 C20 C21 0.1(5) .
C18 C19 C20 C21 -148.1(3) .
C38 C19 C20 C6 148.9(3) .
C18 C19 C20 C6 0.7(5) .
C5 C6 C20 C19 -26.3(4) .
C70 C6 C20 C19 101.1(4) .
C7 C6 C20 C19 -136.5(3) .
C5 C6 C20 C21 125.2(3) .
C70 C6 C20 C21 -107.4(3) .
C7 C6 C20 C21 15.0(3) .
C19 C20 C21 C40 -1.8(5) .
C6 C20 C21 C40 -154.6(3) .
C19 C20 C21 C22 142.6(3) .
C6 C20 C21 C22 -10.1(3) .
C8 C7 C22 C23 4.3(5) .
C6 C7 C22 C23 153.9(3) .
C8 C7 C22 C21 -139.5(3) .
C6 C7 C22 C21 10.1(3) .
C40 C21 C22 C23 0.3(5) .
C20 C21 C22 C23 -145.3(3) .
C40 C21 C22 C7 145.6(3) .
C20 C21 C22 C7 0.0(3) .
C7 C22 C23 C24 -1.9(5) .
C21 C22 C23 C24 138.6(3) .
C7 C22 C23 C42 -143.5(3) .
C21 C22 C23 C42 -3.0(5) .
C22 C23 C24 C25 -1.8(5) .
C42 C23 C24 C25 144.4(3) .
C22 C23 C24 C44 -146.5(3) .
C42 C23 C24 C44 -0.3(4) .
C23 C24 C25 C26 -137.8(3) .
C44 C24 C25 C26 2.6(5) .
C23 C24 C25 C8 3.1(5) .
C44 C24 C25 C8 143.4(3) .
C7 C8 C25 C24 -0.7(5) .
C9 C8 C25 C24 -155.2(3) .
C7 C8 C25 C26 143.9(3) .
C9 C8 C25 C26 -10.6(4) .
C11 C10 C26 C27 1.2(5) .
C9 C10 C26 C27 153.5(3) .
C11 C10 C26 C25 -142.5(3) .
C9 C10 C26 C25 9.8(4) .
C24 C25 C26 C27 0.5(5) .
C8 C25 C26 C27 -145.1(3) .
C24 C25 C26 C10 146.0(3) .
C8 C25 C26 C10 0.4(4) .
C10 C26 C27 C45 -143.6(3) .
C25 C26 C27 C45 -2.9(5) .
C10 C26 C27 C28 -1.8(5) .
C25 C26 C27 C28 138.9(3) .
C26 C27 C28 C29 -0.1(5) .
C45 C27 C28 C29 146.2(3) .
C26 C27 C28 C47 -145.1(3) .
C45 C27 C28 C47 1.3(4) .
C27 C28 C29 C30 -138.0(3) .
C47 C28 C29 C30 2.2(4) .
C27 C28 C29 C11 2.7(5) .
C47 C28 C29 C11 142.8(3) .
C10 C11 C29 C28 -3.3(5) .
C12 C11 C29 C28 -154.2(3) .
C10 C11 C29 C30 140.8(3) .
C12 C11 C29 C30 -10.1(4) .
C28 C29 C30 C31 -1.9(4) .
C11 C29 C30 C31 -147.2(3) .
C28 C29 C30 C13 145.3(3) .
C11 C29 C30 C13 0.0(4) .
C14 C13 C30 C31 2.7(5) .
C12 C13 C30 C31 156.1(3) .
C14 C13 C30 C29 -143.0(3) .
C12 C13 C30 C29 10.4(4) .
C29 C30 C31 C48 0.0(4) .
C13 C30 C31 C48 -142.7(3) .
C29 C30 C31 C32 140.1(3) .
C13 C30 C31 C32 -2.7(5) .
C30 C31 C32 C50 -145.0(3) .
C48 C31 C32 C50 -0.1(3) .
C30 C31 C32 C33 0.7(4) .
C48 C31 C32 C33 145.6(3) .
C50 C32 C33 C34 2.5(5) .
C31 C32 C33 C34 -138.7(3) .
C50 C32 C33 C14 142.4(3) .
C31 C32 C33 C14 1.2(5) .
C13 C14 C33 C32 -1.2(5) .
C15 C14 C33 C32 -153.9(3) .
C13 C14 C33 C34 141.2(3) .
C15 C14 C33 C34 -11.4(4) .
C32 C33 C34 C35 0.0(5) .
C14 C33 C34 C35 -144.4(3) .
C32 C33 C34 C16 144.8(3) .
C14 C33 C34 C16 0.5(4) .
C17 C16 C34 C35 0.1(5) .
C15 C16 C34 C35 154.1(3) .
C17 C16 C34 C33 -143.3(3) .
C15 C16 C34 C33 10.8(4) .
C33 C34 C35 C51 -2.4(5) .
C16 C34 C35 C51 -141.8(4) .
C33 C34 C35 C36 137.8(3) .
C16 C34 C35 C36 -1.6(5) .
C34 C35 C36 C37 0.5(5) .
C51 C35 C36 C37 146.1(3) .
C34 C35 C36 C53 -145.7(3) .
C51 C35 C36 C53 -0.1(4) .
C53 C36 C37 C38 2.7(5) .
C35 C36 C37 C38 -139.3(4) .
C53 C36 C37 C17 144.2(4) .
C35 C36 C37 C17 2.1(5) .
C16 C17 C37 C36 -3.7(5) .
C18 C17 C37 C36 -155.2(3) .
C16 C17 C37 C38 141.1(3) .
C18 C17 C37 C38 -10.3(4) .
C36 C37 C38 C39 -0.1(5) .
C17 C37 C38 C39 -145.9(3) .
C36 C37 C38 C19 145.8(3) .
C17 C37 C38 C19 0.0(4) .
C20 C19 C38 C39 2.1(5) .
C18 C19 C38 C39 154.7(3) .
C20 C19 C38 C37 -142.0(3) .
C18 C19 C38 C37 10.6(4) .
C37 C38 C39 C40 138.8(3) .
C19 C38 C39 C40 -2.5(5) .
C37 C38 C39 C54 -1.7(5) .
C19 C38 C39 C54 -142.9(3) .
C20 C21 C40 C39 1.4(5) .
C22 C21 C40 C39 -140.0(3) .
C20 C21 C40 C41 143.3(3) .
C22 C21 C40 C41 1.9(5) .
C38 C39 C40 C21 0.7(5) .
C54 C39 C40 C21 146.3(3) .
C38 C39 C40 C41 -145.8(3) .
C54 C39 C40 C41 -0.3(4) .
C21 C40 C41 C42 -1.4(5) .
C39 C40 C41 C42 144.3(3) .
C21 C40 C41 C55 -159.3(3) .
C39 C40 C41 C55 -13.7(4) .
C40 C41 C42 C23 -1.4(5) .
C55 C41 C42 C23 151.8(3) .
C40 C41 C42 C43 -150.8(3) .
C55 C41 C42 C43 2.4(6) .
C22 C23 C42 C41 3.6(5) .
C24 C23 C42 C41 -141.4(3) .
C22 C23 C42 C43 156.8(3) .
C24 C23 C42 C43 11.7(4) .
C41 C42 C43 C57 23.1(4) .
C23 C42 C43 C57 -129.0(3) .
C41 C42 C43 C72 -105.7(4) .
C23 C42 C43 C72 102.2(4) .
C41 C42 C43 C44 135.1(3) .
C23 C42 C43 C44 -17.0(3) .
C25 C24 C44 C45 -3.4(5) .
C23 C24 C44 C45 140.2(3) .
C25 C24 C44 C43 -154.8(3) .
C23 C24 C44 C43 -11.1(4) .
C57 C43 C44 C45 -22.5(5) .
C72 C43 C44 C45 106.6(4) .
C42 C43 C44 C45 -133.0(4) .
C57 C43 C44 C24 127.1(3) .
C72 C43 C44 C24 -103.8(3) .
C42 C43 C44 C24 16.6(3) .
C24 C44 C45 C27 1.0(5) .
C43 C44 C45 C27 147.9(3) .
C24 C44 C45 C46 -146.4(3) .
C43 C44 C45 C46 0.5(6) .
C26 C27 C45 C44 2.1(5) .
C28 C27 C45 C44 -142.4(3) .
C26 C27 C45 C46 153.3(3) .
C28 C27 C45 C46 8.8(4) .
C44 C45 C46 C58 25.0(5) .
C27 C45 C46 C58 -125.2(3) .
C44 C45 C46 C83 -104.1(4) .
C27 C45 C46 C83 105.8(3) .
C44 C45 C46 C47 136.2(3) .
C27 C45 C46 C47 -14.0(3) .
C29 C28 C47 C48 -0.6(4) .
C27 C28 C47 C48 143.5(3) .
C29 C28 C47 C46 -154.8(3) .
C27 C28 C47 C46 -10.6(4) .
C58 C46 C47 C48 -26.4(4) .
C45 C46 C47 C48 -137.9(3) .
C83 C46 C47 C48 101.4(4) .
C58 C46 C47 C28 126.2(3) .
C45 C46 C47 C28 14.8(3) .
C83 C46 C47 C28 -105.9(3) .
C28 C47 C48 C31 -1.2(4) .
C46 C47 C48 C31 148.9(3) .
C28 C47 C48 C49 -148.9(3) .
C46 C47 C48 C49 1.2(5) .
C30 C31 C48 C47 1.5(5) .
C32 C31 C48 C47 -142.1(3) .
C30 C31 C48 C49 153.3(3) .
C32 C31 C48 C49 9.8(3) .
C47 C48 C49 C59 25.0(4) .
C31 C48 C49 C59 -125.2(3) .
C47 C48 C49 C94 -103.6(4) .
C31 C48 C49 C94 106.2(3) .
C47 C48 C49 C50 135.8(3) .
C31 C48 C49 C50 -14.3(3) .
C33 C32 C50 C51 -2.6(5) .
C31 C32 C50 C51 141.4(3) .
C33 C32 C50 C49 -153.6(3) .
C31 C32 C50 C49 -9.6(3) .
C59 C49 C50 C51 -25.5(4) .
C94 C49 C50 C51 102.2(4) .
C48 C49 C50 C51 -136.2(3) .
C59 C49 C50 C32 124.9(3) .
C94 C49 C50 C32 -107.4(3) .
C48 C49 C50 C32 14.2(3) .
C32 C50 C51 C35 0.1(5) .
C49 C50 C51 C35 147.4(3) .
C32 C50 C51 C52 -148.7(3) .
C49 C50 C51 C52 -1.4(5) .
C34 C35 C51 C50 2.4(5) .
C36 C35 C51 C50 -141.5(3) .
C34 C35 C51 C52 155.2(3) .
C36 C35 C51 C52 11.3(4) .
C50 C51 C52 C105 -101.7(4) .
C35 C51 C52 C105 107.4(3) .
C50 C51 C52 C60 24.7(4) .
C35 C51 C52 C60 -126.1(3) .
C50 C51 C52 C53 134.3(3) .
C35 C51 C52 C53 -16.5(4) .
C37 C36 C53 C54 -3.6(5) .
C35 C36 C53 C54 141.3(3) .
C37 C36 C53 C52 -155.9(3) .
C35 C36 C53 C52 -10.9(4) .
C105 C52 C53 C54 104.4(4) .
C60 C52 C53 C54 -24.0(5) .
C51 C52 C53 C54 -134.8(4) .
C105 C52 C53 C36 -104.5(4) .
C60 C52 C53 C36 127.0(3) .
C51 C52 C53 C36 16.2(4) .
C36 C53 C54 C39 1.9(5) .
C52 C53 C54 C39 150.0(3) .
C36 C53 C54 C55 -149.6(4) .
C52 C53 C54 C55 -1.5(6) .
C38 C39 C54 C53 0.8(5) .
C40 C39 C54 C53 -142.7(3) .
C38 C39 C54 C55 157.4(3) .
C40 C39 C54 C55 13.9(4) .
C42 C41 C55 C116 107.5(4) .
C40 C41 C55 C116 -97.2(3) .
C42 C41 C55 C54 -134.7(4) .
C40 C41 C55 C54 20.6(3) .
C42 C41 C55 C56 -18.0(5) .
C40 C41 C55 C56 137.3(3) .
C53 C54 C55 C116 -111.9(4) .
C39 C54 C55 C116 94.4(3) .
C53 C54 C55 C41 132.9(4) .
C39 C54 C55 C41 -20.8(3) .
C53 C54 C55 C56 16.3(5) .
C39 C54 C55 C56 -137.3(3) .
C116 C55 C56 C57 -116.9(4) .
C41 C55 C56 C57 5.6(4) .
C54 C55 C56 C57 115.9(3) .
C116 C55 C56 C60 124.2(3) .
C41 C55 C56 C60 -113.3(3) .
C54 C55 C56 C60 -3.0(4) .
C116 C55 C56 C71 4.5(4) .
C41 C55 C56 C71 127.0(3) .
C54 C55 C56 C71 -122.7(3) .
C60 C56 C57 C58 -12.6(4) .
C71 C56 C57 C58 98.5(3) .
C55 C56 C57 C58 -138.7(3) .
C60 C56 C57 C43 148.9(3) .
C71 C56 C57 C43 -100.0(4) .
C55 C56 C57 C43 22.8(5) .
C72 C43 C57 C58 -109.2(4) .
C44 C43 C57 C58 17.6(5) .
C42 C43 C57 C58 123.3(4) .
C72 C43 C57 C56 91.4(4) .
C44 C43 C57 C56 -141.8(3) .
C42 C43 C57 C56 -36.1(5) .
C56 C57 C58 C59 7.7(4) .
C43 C57 C58 C59 -154.8(3) .
C56 C57 C58 C46 172.0(3) .
C43 C57 C58 C46 9.5(5) .
C45 C46 C58 C57 -30.7(5) .
C83 C46 C58 C57 97.1(4) .
C47 C46 C58 C57 -137.2(3) .
C45 C46 C58 C59 131.5(3) .
C83 C46 C58 C59 -100.8(4) .
C47 C46 C58 C59 24.9(4) .
C57 C58 C59 C60 1.3(4) .
C46 C58 C59 C60 -163.5(3) .
C57 C58 C59 C49 166.0(3) .
C46 C58 C59 C49 1.1(5) .
C94 C49 C59 C60 -95.9(4) .
C48 C49 C59 C60 136.3(3) .
C50 C49 C59 C60 30.2(4) .
C94 C49 C59 C58 101.8(4) .
C48 C49 C59 C58 -26.1(4) .
C50 C49 C59 C58 -132.1(3) .
C58 C59 C60 C56 -9.6(4) .
C49 C59 C60 C56 -174.1(3) .
C58 C59 C60 C52 157.0(3) .
C49 C59 C60 C52 -7.5(5) .
C57 C56 C60 C59 13.4(4) .
C71 C56 C60 C59 -98.4(4) .
C55 C56 C60 C59 139.9(3) .
C57 C56 C60 C52 -152.8(3) .
C71 C56 C60 C52 95.4(4) .
C55 C56 C60 C52 -26.3(5) .
C105 C52 C60 C59 104.6(4) .
C51 C52 C60 C59 -20.5(4) .
C53 C52 C60 C59 -125.6(3) .
C105 C52 C60 C56 -91.2(4) .
C51 C52 C60 C56 143.7(3) .
C53 C52 C60 C56 38.6(5) .
C63 Fe1 C61 C65 84.5(3) .
C64 Fe1 C61 C65 39.0(3) .
C62 Fe1 C61 C65 123.4(4) .
C5 Fe1 C61 C65 -94.4(3) .
C1 Fe1 C61 C65 -137.9(3) .
C4 Fe1 C61 C65 -58.5(4) .
C2 Fe1 C61 C65 -175.8(3) .
C3 Fe1 C61 C65 167(3) .
C63 Fe1 C61 C62 -39.0(3) .
C64 Fe1 C61 C62 -84.5(3) .
C65 Fe1 C61 C62 -123.4(4) .
C5 Fe1 C61 C62 142.1(3) .
C1 Fe1 C61 C62 98.7(3) .
C4 Fe1 C61 C62 178.0(3) .
C2 Fe1 C61 C62 60.7(4) .
C3 Fe1 C61 C62 43(3) .
C65 C61 C62 C63 1.6(5) .
Fe1 C61 C62 C63 59.9(3) .
C65 C61 C62 Fe1 -58.3(4) .
C64 Fe1 C62 C63 -37.9(3) .
C61 Fe1 C62 C63 -116.2(4) .
C65 Fe1 C62 C63 -82.4(3) .
C5 Fe1 C62 C63 -179(11) .
C1 Fe1 C62 C63 145.6(3) .
C4 Fe1 C62 C63 91(4) .
C2 Fe1 C62 C63 102.4(3) .
C3 Fe1 C62 C63 67.1(4) .
C63 Fe1 C62 C61 116.2(4) .
C64 Fe1 C62 C61 78.4(3) .
C65 Fe1 C62 C61 33.9(3) .
C5 Fe1 C62 C61 -62.6(4) .
C1 Fe1 C62 C61 -98.1(3) .
C4 Fe1 C62 C61 -153(4) .
C2 Fe1 C62 C61 -141.4(3) .
C3 Fe1 C62 C61 -176.7(3) .
C61 C62 C63 C64 -1.3(5) .
Fe1 C62 C63 C64 59.1(3) .
C61 C62 C63 Fe1 -60.4(3) .
C64 Fe1 C63 C62 120.4(4) .
C61 Fe1 C63 C62 39.5(3) .
C65 Fe1 C63 C62 81.0(3) .
C5 Fe1 C63 C62 133(14) .
C1 Fe1 C63 C62 -56.3(4) .
C4 Fe1 C63 C62 -175.9(2) .
C2 Fe1 C63 C62 -94.5(3) .
C3 Fe1 C63 C62 -136.9(3) .
C61 Fe1 C63 C64 -80.9(3) .
C65 Fe1 C63 C64 -39.3(3) .
C62 Fe1 C63 C64 -120.4(4) .
C5 Fe1 C63 C64 13(11) .
C1 Fe1 C63 C64 -176.7(3) .
C4 Fe1 C63 C64 63.8(4) .
C2 Fe1 C63 C64 145.1(3) .
C3 Fe1 C63 C64 102.7(3) .
C62 C63 C64 C65 0.7(5) .
Fe1 C63 C64 C65 60.8(3) .
C62 C63 C64 Fe1 -60.1(3) .
C63 Fe1 C64 C65 -116.6(4) .
C61 Fe1 C64 C65 -36.2(3) .
C62 Fe1 C64 C65 -80.1(3) .
C5 Fe1 C64 C65 63.7(4) .
C1 Fe1 C64 C65 25(3) .
C4 Fe1 C64 C65 102.1(3) .
C2 Fe1 C64 C65 -176.9(3) .
C3 Fe1 C64 C65 146.7(3) .
C61 Fe1 C64 C63 80.4(3) .
C65 Fe1 C64 C63 116.6(4) .
C62 Fe1 C64 C63 36.5(3) .
C5 Fe1 C64 C63 -180(11) .
C1 Fe1 C64 C63 142(3) .
C4 Fe1 C64 C63 -141.3(3) .
C2 Fe1 C64 C63 -60.3(4) .
C3 Fe1 C64 C63 -96.7(3) .
C62 C61 C65 C64 -1.2(6) .
Fe1 C61 C65 C64 -59.0(3) .
C62 C61 C65 Fe1 57.8(3) .
C63 C64 C65 C61 0.3(5) .
Fe1 C64 C65 C61 60.3(3) .
C63 C64 C65 Fe1 -60.0(3) .
C63 Fe1 C65 C61 -79.1(3) .
C64 Fe1 C65 C61 -118.8(4) .
C62 Fe1 C65 C61 -35.9(3) .
C5 Fe1 C65 C61 101.7(3) .
C1 Fe1 C65 C61 63.2(4) .
C4 Fe1 C65 C61 144.5(3) .
C2 Fe1 C65 C61 37(2) .
C3 Fe1 C65 C61 -178.7(3) .
C63 Fe1 C65 C64 39.7(3) .
C61 Fe1 C65 C64 118.8(4) .
C62 Fe1 C65 C64 82.9(3) .
C5 Fe1 C65 C64 -139.5(3) .
C1 Fe1 C65 C64 -178.0(3) .
C4 Fe1 C65 C64 -96.7(3) .
C2 Fe1 C65 C64 156(2) .
C3 Fe1 C65 C64 -59.9(4) .
C57 C43 C72 C73 -160.8(4) .
C44 C43 C72 C73 74.4(4) .
C42 C43 C72 C73 -37.2(5) .
C57 C43 C72 C77 19.4(5) .
C44 C43 C72 C77 -105.4(4) .
C42 C43 C72 C77 143.0(4) .
C77 C72 C73 C74 4.2(7) .
C43 C72 C73 C74 -175.6(4) .
C72 C73 C74 C75 -1.4(8) .
C73 C74 C75 C76 -2.8(8) .
C73 C74 C75 C78 178.3(5) .
C74 C75 C76 C77 4.2(8) .
C78 C75 C76 C77 -176.8(5) .
C75 C76 C77 C72 -1.4(8) .
C73 C72 C77 C76 -2.8(7) .
C43 C72 C77 C76 177.0(4) .
C74 C75 C78 C79 -52(12) .
C76 C75 C78 C79 129(11) .
C75 C78 C79 Si1 -88(15) .
C81 Si1 C79 C78 -123(9) .
C82 Si1 C79 C78 11(9) .
C80 Si1 C79 C78 124(9) .
C81 Si1 C80 C166 -131(2) .
C79 Si1 C80 C166 -15(2) .
C82 Si1 C80 C166 100(2) .
C58 C46 C83 C84 2.7(5) .
C45 C46 C83 C84 127.2(4) .
C47 C46 C83 C84 -120.2(4) .
C58 C46 C83 C88 -176.7(3) .
C45 C46 C83 C88 -52.2(4) .
C47 C46 C83 C88 60.4(4) .
C88 C83 C84 C85 0.8(6) .
C46 C83 C84 C85 -178.6(3) .
C83 C84 C85 C86 0.0(6) .
C84 C85 C86 C87 -0.5(6) .
C84 C85 C86 C89 179.4(4) .
C85 C86 C87 C88 0.1(6) .
C89 C86 C87 C88 -179.7(4) .
C86 C87 C88 C83 0.7(6) .
C84 C83 C88 C87 -1.2(5) .
C46 C83 C88 C87 178.3(3) .
C87 C86 C89 C90 66(55) .
C85 C86 C89 C90 -114(72) .
C86 C89 C90 Si2 96(80) .
C93 Si2 C90 C89 98(17) .
C91 Si2 C90 C89 -142(17) .
C92 Si2 C90 C89 -26(17) .
C93 Si2 C91 C132 -172.9(9) .
C90 Si2 C91 C132 68.5(9) .
C92 Si2 C91 C132 -47.4(10) .
C93 Si2 C91 C136 -71.5(9) .
C90 Si2 C91 C136 170.0(9) .
C92 Si2 C91 C136 54.1(10) .
C59 C49 C94 C99 -3.4(5) .
C48 C49 C94 C99 120.5(4) .
C50 C49 C94 C99 -126.4(4) .
C59 C49 C94 C95 176.6(3) .
C48 C49 C94 C95 -59.5(4) .
C50 C49 C94 C95 53.6(4) .
C99 C94 C95 C96 1.0(6) .
C49 C94 C95 C96 -178.9(3) .
C94 C95 C96 C97 -1.2(6) .
C95 C96 C97 C98 0.0(6) .
C95 C96 C97 C100 -178.1(4) .
C96 C97 C98 C99 1.4(6) .
C100 C97 C98 C99 179.4(4) .
C95 C94 C99 C98 0.3(6) .
C49 C94 C99 C98 -179.7(4) .
C97 C98 C99 C94 -1.5(7) .
C96 C97 C100 C101 84(16) .
C98 C97 C100 C101 -94(16) .
C97 C100 C101 Si3 153(11) .
C104 Si3 C101 C100 36(11) .
C102 Si3 C101 C100 177(100) .
C103 Si3 C101 C100 -76(11) .
C142 Si3 C101 C100 -31(11) .
C104 Si3 C103 C142 -35.6(16) .
C102 Si3 C103 C142 -167.1(15) .
C101 Si3 C103 C142 79.6(16) .
C60 C52 C105 C127 -177.4(6) .
C51 C52 C105 C127 -55.1(7) .
C53 C52 C105 C127 58.6(7) .
C60 C52 C105 C106 94.4(6) .
C51 C52 C105 C106 -143.2(5) .
C53 C52 C105 C106 -29.6(7) .
C60 C52 C105 C130 -5.3(10) .
C51 C52 C105 C130 117.0(9) .
C53 C52 C105 C130 -129.4(9) .
C60 C52 C105 C110 -85.6(6) .
C51 C52 C105 C110 36.8(6) .
C53 C52 C105 C110 150.4(5) .
C127 C105 C106 C107 71.4(9) .
C130 C105 C106 C107 -54.6(10) .
C110 C105 C106 C107 5.4(10) .
C52 C105 C106 C107 -174.6(6) .
C105 C106 C107 C108 -6.8(12) .
C106 C107 C108 C129 60.9(10) .
C106 C107 C108 C109 8.3(11) .
C106 C107 C108 C111 -176.8(6) .
C106 C107 C108 C128 -56.8(8) .
C129 C108 C109 C110 -69.2(11) .
C107 C108 C109 C110 -9.6(11) .
C111 C108 C109 C110 175.5(7) .
C128 C108 C109 C110 51.8(9) .
C108 C109 C110 C105 9.0(13) .
C127 C105 C110 C109 -69.9(10) .
C106 C105 C110 C109 -6.7(11) .
C130 C105 C110 C109 61.1(10) .
C52 C105 C110 C109 173.3(7) .
C129 C108 C111 C112 -121(21) .
C107 C108 C111 C112 143(21) .
C109 C108 C111 C112 -43(21) .
C128 C108 C111 C112 55(21) .
C108 C111 C112 Si4 -169(100) .
C114 Si4 C112 C111 -111(25) .
C113 Si4 C112 C111 131(25) .
C115 Si4 C112 C111 14(25) .
C113 Si4 C114 C164 -41.4(10) .
C112 Si4 C114 C164 -158.6(9) .
C115 Si4 C114 C164 79.1(10) .
C41 C55 C116 C117 -45.0(4) .
C54 C55 C116 C117 -155.1(3) .
C56 C55 C116 C117 78.5(4) .
C41 C55 C116 C121 130.7(4) .
C54 C55 C116 C121 20.5(4) .
C56 C55 C116 C121 -105.8(4) .
C121 C116 C117 C118 0.1(6) .
C55 C116 C117 C118 175.9(4) .
C116 C117 C118 C119 -0.1(7) .
C117 C118 C119 C120 1.5(7) .
C117 C118 C119 C122 -175.9(5) .
C118 C119 C120 C121 -2.9(7) .
C122 C119 C120 C121 174.6(5) .
C117 C116 C121 C120 -1.6(6) .
C55 C116 C121 C120 -177.4(4) .
C119 C120 C121 C116 3.0(7) .
C120 C119 C122 C123 19(100) .
C118 C119 C122 C123 -163(100) .
C119 C122 C123 Si5 -71(100) .
C126 Si5 C123 C122 -101(2) .
C125 Si5 C123 C122 157(2) .
C124 Si5 C123 C122 35(2) .
C125 Si5 C126 C160 -113.4(18) .
C123 Si5 C126 C160 158.7(15) .
C124 Si5 C126 C160 25.1(19) .
C125 Si5 C126 C161 34.4(12) .
C123 Si5 C126 C161 -53.5(10) .
C124 Si5 C126 C161 172.9(12) .
C106 C105 C127 C128 -57.8(9) .
C130 C105 C127 C128 8.8(15) .
C110 C105 C127 C128 62.0(9) .
C52 C105 C127 C128 -179.1(7) .
C105 C127 C128 C108 -3.8(15) .
C129 C108 C128 C127 -2.5(14) .
C107 C108 C128 C127 66.6(9) .
C109 C108 C128 C127 -58.8(9) .
C111 C108 C128 C127 -178.2(7) .
C107 C108 C129 C130 -61.1(19) .
C109 C108 C129 C130 68.2(18) .
C111 C108 C129 C130 179.4(15) .
C128 C108 C129 C130 4(2) .
C127 C105 C130 C129 -7.6(19) .
C106 C105 C130 C129 54.6(15) .
C110 C105 C130 C129 -65.2(14) .
C52 C105 C130 C129 -179.7(12) .
C108 C129 C130 C105 1(3) .
C136 C91 C132 C133 71.2(14) .
Si2 C91 C132 C133 -177.4(11) .
C91 C132 C133 C134 177.3(19) .
C132 C133 C134 C135 -156(3) .
C132 C91 C136 C137 -77.3(16) .
Si2 C91 C136 C137 171.7(12) .
C91 C136 C137 C138 -174.7(15) .
C136 C137 C138 C139 -179.9(17) .
C137 C138 C139 C140 176.8(19) .
C138 C139 C140 C141 -68(7) .
C104 Si3 C142 C103 142.3(16) .
C102 Si3 C142 C103 22(2) .
C101 Si3 C142 C103 -108.5(12) .
C165 C147 C148 C149 -166(3) .
C160 C151 C153 C154 -24(5) .
C151 C153 C154 C155 -146(3) .
C153 C154 C155 C154 147(4) 2
C161 C156 C157 C158 158(4) .
C156 C157 C158 C159 42(6) .
Si5 C126 C160 C151 -171(2) .
C161 C126 C160 C151 51(4) .
C153 C151 C160 C126 -32(6) .
C160 C126 C161 C156 -48(3) .
Si5 C126 C161 C156 169.0(18) .
C157 C156 C161 C126 92(5) .
C165 C145 C162 C163 -168.6(11) .
Si4 C114 C164 C163 177.7(8) .
C145 C162 C163 C164 -175.5(11) .
C114 C164 C163 C162 172.8(9) .
C162 C145 C165 C147 -166.8(13) .
C148 C147 C165 C145 -143(2) .
