#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:11:13 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178804 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/58/4105863.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_4105863
loop_
_publ_author_name
'Bryan N. Williams'
'Diego Benitez'
'Kevin L. Miller'
'Ekaterina Tkatchouk'
'William A. Goddard'
'Paula L. Diaconescu'
_publ_section_title
;
 An Unusual Hydrogen Migration/C-H Activation Reaction with Group 3 Metals
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4680
_journal_page_last               4683
_journal_paper_doi               10.1021/ja110505r
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety
'2(C53 H74 Fe N3 O2 Si2 Y), C4 H9, C5 H12, C H3'
_chemical_formula_sum            'C116 H172 Fe2 N6 O4 Si4 Y2'
_chemical_formula_weight         2116.48
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.8000(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.084(2)
_cell_length_b                   17.1073(15)
_cell_length_c                   28.101(3)
_cell_measurement_reflns_used    9898
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.08
_cell_measurement_theta_min      3.69
_cell_volume                     11272.8(18)
_computing_cell_refinement       'Bruker APEX11'
_computing_data_collection       'Bruker APEX11'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0800
_diffrn_reflns_av_sigmaI/netI    0.0867
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            99114
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.07
_diffrn_reflns_theta_min         3.66
_exptl_absorpt_coefficient_mu    1.366
_exptl_absorpt_correction_T_max  0.9225
_exptl_absorpt_correction_T_min  0.8869
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Bruker)'
_exptl_crystal_colour            gold
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_description       block
_exptl_crystal_F_000             4512
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.095
_refine_diff_density_min         -0.994
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1276
_refine_ls_number_reflns         27285
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1040
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0541P)²+5.1282P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1284
_reflns_number_gt                17239
_reflns_number_total             27285
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja110505r_si_002_2.cif
_cod_data_source_block           3
_cod_original_cell_volume        11272.8(17)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4105863
loop_
_symmetry_equiv_pos_as_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'
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
Y1 Y 0.590174(13) 0.945682(17) 0.211616(11) 0.01534(7) Uani 1 1 d . B .
Y2 Y 0.089265(12) 1.001067(17) 0.206812(11) 0.01431(7) Uani 1 1 d . . .
Fe1 Fe 0.610866(19) 0.77733(3) 0.283515(17) 0.01866(11) Uani 1 1 d . B .
Fe2 Fe 0.115909(19) 1.16082(3) 0.289890(16) 0.01709(11) Uani 1 1 d . . .
Si1 Si 0.53610(4) 1.01983(5) 0.30678(3) 0.01744(19) Uani 1 1 d . . .
Si3 Si 0.03369(4) 0.91796(5) 0.29798(3) 0.01712(19) Uani 1 1 d . . .
Si4 Si 0.09955(4) 1.14239(5) 0.11466(3) 0.01850(19) Uani 1 1 d . . .
N1 N 0.58014(11) 0.96035(14) 0.28788(10) 0.0176(6) Uani 1 1 d . B .
N2 N 0.59635(11) 0.83463(15) 0.16981(10) 0.0195(6) Uani 1 1 d . . .
N3 N 0.07933(11) 0.97896(15) 0.28275(9) 0.0170(6) Uani 1 1 d . . .
N4 N 0.09993(11) 1.11746(15) 0.17379(9) 0.0174(6) Uani 1 1 d . . .
N5 N 0.69536(11) 0.97227(15) 0.24565(10) 0.0189(6) Uani 1 1 d . . .
N6 N 0.19353(11) 0.97082(15) 0.23870(10) 0.0172(6) Uani 1 1 d . . .
O1 O 0.48892(9) 0.93363(13) 0.17187(8) 0.0245(5) Uani 1 1 d . . .
O2 O 0.59571(9) 1.04618(12) 0.17172(8) 0.0182(5) Uani 1 1 d . . .
O3 O -0.01212(9) 1.01423(13) 0.17011(8) 0.0223(5) Uani 1 1 d . . .
O4 O 0.09335(9) 0.90977(12) 0.15861(8) 0.0181(5) Uani 1 1 d . . .
C1 C 0.72818(14) 0.9106(2) 0.24430(13) 0.0270(8) Uani 1 1 d . B .
H1A H 0.7096 0.8630 0.2304 0.032 Uiso 1 1 calc R . .
C2 C 0.78711(15) 0.9122(2) 0.26182(15) 0.0346(9) Uani 1 1 d . . .
H2A H 0.8085 0.8669 0.2603 0.042 Uiso 1 1 calc R B .
C3 C 0.81368(15) 0.9811(2) 0.28139(15) 0.0343(9) Uani 1 1 d . B .
H3A H 0.8541 0.9842 0.2944 0.041 Uiso 1 1 calc R . .
C4 C 0.78113(14) 1.0457(2) 0.28194(13) 0.0260(8) Uani 1 1 d . . .
H4A H 0.7992 1.0940 0.2950 0.031 Uiso 1 1 calc R B .
C5 C 0.72208(13) 1.04066(19) 0.26358(12) 0.0195(7) Uani 1 1 d . B .
C6 C 0.62689(13) 1.11390(18) 0.16911(12) 0.0173(7) Uani 1 1 d . B .
C7 C 0.67678(13) 1.09442(19) 0.15033(12) 0.0190(7) Uani 1 1 d . . .
H7A H 0.7048 1.0600 0.1760 0.023 Uiso 1 1 calc R B .
C8 C 0.65370(14) 1.0511(2) 0.09953(12) 0.0242(7) Uani 1 1 d . B .
H8A H 0.6342 1.0026 0.1036 0.029 Uiso 1 1 calc R . .
H8B H 0.6856 1.0364 0.0884 0.029 Uiso 1 1 calc R . .
C9 C 0.61150(15) 1.1037(2) 0.05902(13) 0.0271(8) Uani 1 1 d . . .
H9A H 0.5957 1.0746 0.0261 0.032 Uiso 1 1 calc R B .
C10 C 0.64322(16) 1.1763(2) 0.05179(13) 0.0289(8) Uani 1 1 d . B .
H10A H 0.6170 1.2102 0.0251 0.035 Uiso 1 1 calc R . .
H10B H 0.6751 1.1608 0.0408 0.035 Uiso 1 1 calc R . .
C11 C 0.66657(15) 1.2214(2) 0.10266(13) 0.0266(8) Uani 1 1 d . . .
H11A H 0.6871 1.2694 0.0982 0.032 Uiso 1 1 calc R B .
C12 C 0.70740(15) 1.16924(19) 0.14368(13) 0.0246(8) Uani 1 1 d . B .
H12A H 0.7218 1.1980 0.1763 0.029 Uiso 1 1 calc R . .
H12B H 0.7404 1.1552 0.1339 0.029 Uiso 1 1 calc R . .
C13 C 0.56294(15) 1.1267(2) 0.07707(13) 0.0257(8) Uani 1 1 d . B .
H13A H 0.5423 1.0793 0.0809 0.031 Uiso 1 1 calc R . .
H13B H 0.5357 1.1609 0.0513 0.031 Uiso 1 1 calc R . .
C14 C 0.58641(14) 1.16998(18) 0.12822(12) 0.0201(7) Uani 1 1 d . . .
H14A H 0.5540 1.1857 0.1390 0.024 Uiso 1 1 calc R B .
C15 C 0.61714(15) 1.2445(2) 0.11957(13) 0.0264(8) Uani 1 1 d . B .
H15A H 0.5898 1.2776 0.0932 0.032 Uiso 1 1 calc R . .
H15B H 0.6318 1.2750 0.1515 0.032 Uiso 1 1 calc R . .
C16 C 0.68900(13) 1.11301(18) 0.26516(12) 0.0189(7) Uani 1 1 d . . .
C17 C 0.70578(15) 1.1478(2) 0.31365(13) 0.0268(8) Uani 1 1 d . B .
H17A H 0.7336 1.1226 0.3416 0.032 Uiso 1 1 calc R . .
C18 C 0.68287(15) 1.2177(2) 0.32156(14) 0.0290(8) Uani 1 1 d . . .
H18A H 0.6951 1.2407 0.3545 0.035 Uiso 1 1 calc R B .
C19 C 0.64198(14) 1.25403(19) 0.28105(13) 0.0241(8) Uani 1 1 d . B .
H19A H 0.6255 1.3020 0.2859 0.029 Uiso 1 1 calc R . .
C20 C 0.62510(14) 1.21975(19) 0.23320(12) 0.0211(7) Uani 1 1 d . . .
H20A H 0.5965 1.2450 0.2058 0.025 Uiso 1 1 calc R B .
C21 C 0.64809(13) 1.15015(18) 0.22333(12) 0.0178(7) Uani 1 1 d . B .
C22 C 0.44317(13) 0.95877(19) 0.14244(12) 0.0199(7) Uani 1 1 d . B .
C23 C 0.43571(14) 1.03992(19) 0.12048(12) 0.0223(7) Uani 1 1 d . . .
H23A H 0.4729 1.0684 0.1317 0.027 Uiso 1 1 calc R B .
C24 C 0.40996(15) 1.0345(2) 0.06193(13) 0.0276(8) Uani 1 1 d . B .
H24A H 0.4033 1.0877 0.0471 0.033 Uiso 1 1 calc R . .
H24B H 0.4370 1.0074 0.0490 0.033 Uiso 1 1 calc R . .
C25 C 0.35335(14) 0.9893(2) 0.04579(13) 0.0269(8) Uani 1 1 d . . .
H25A H 0.3369 0.9860 0.0078 0.032 Uiso 1 1 calc R B .
C26 C 0.31119(15) 1.0321(2) 0.06514(13) 0.0302(8) Uani 1 1 d . B .
H26A H 0.3042 1.0855 0.0507 0.036 Uiso 1 1 calc R . .
H26B H 0.2744 1.0038 0.0541 0.036 Uiso 1 1 calc R . .
C27 C 0.33588(14) 1.0364(2) 0.12323(13) 0.0281(8) Uani 1 1 d . . .
H27A H 0.3084 1.0642 0.1358 0.034 Uiso 1 1 calc R B .
C28 C 0.34637(14) 0.9542(2) 0.14569(13) 0.0265(8) Uani 1 1 d . B .
H28A H 0.3100 0.9248 0.1352 0.032 Uiso 1 1 calc R . .
H28B H 0.3617 0.9571 0.1833 0.032 Uiso 1 1 calc R . .
C29 C 0.38951(13) 0.9113(2) 0.12667(12) 0.0223(7) Uani 1 1 d . . .
H29A H 0.3975 0.8576 0.1416 0.027 Uiso 1 1 calc R B .
C30 C 0.36472(14) 0.9069(2) 0.06804(12) 0.0254(8) Uani 1 1 d . B .
H30A H 0.3920 0.8798 0.0554 0.031 Uiso 1 1 calc R . .
H30B H 0.3287 0.8766 0.0570 0.031 Uiso 1 1 calc R . .
C31 C 0.39260(15) 1.0819(2) 0.13971(14) 0.0284(8) Uani 1 1 d . B .
H31A H 0.4086 1.0858 0.1773 0.034 Uiso 1 1 calc R . .
H31B H 0.3857 1.1355 0.1256 0.034 Uiso 1 1 calc R . .
C32 C 0.22793(14) 1.0327(2) 0.24209(13) 0.0235(7) Uani 1 1 d . . .
H32A H 0.2106 1.0824 0.2320 0.028 Uiso 1 1 calc R . .
C33 C 0.28636(15) 1.0285(2) 0.25914(14) 0.0292(8) Uani 1 1 d . . .
H33A H 0.3088 1.0741 0.2614 0.035 Uiso 1 1 calc R . .
C34 C 0.31173(14) 0.9559(2) 0.27292(13) 0.0287(8) Uani 1 1 d . . .
H34A H 0.3521 0.9508 0.2852 0.034 Uiso 1 1 calc R . .
C35 C 0.27776(13) 0.8921(2) 0.26861(12) 0.0209(7) Uani 1 1 d . . .
H35A H 0.2946 0.8419 0.2777 0.025 Uiso 1 1 calc R . .
C36 C 0.21850(13) 0.89971(18) 0.25100(11) 0.0159(6) Uani 1 1 d . . .
C37 C 0.18386(13) 0.82745(18) 0.24806(12) 0.0174(7) Uani 1 1 d . . .
C38 C 0.19958(14) 0.78544(19) 0.29384(12) 0.0227(7) Uani 1 1 d . . .
H38A H 0.2290 0.8053 0.3230 0.027 Uiso 1 1 calc R . .
C39 C 0.17337(15) 0.7160(2) 0.29761(13) 0.0268(8) Uani 1 1 d . . .
H39A H 0.1850 0.6878 0.3288 0.032 Uiso 1 1 calc R . .
C40 C 0.13011(14) 0.68827(19) 0.25538(13) 0.0250(8) Uani 1 1 d . . .
H40A H 0.1109 0.6413 0.2576 0.030 Uiso 1 1 calc R . .
C41 C 0.11435(14) 0.72847(18) 0.20960(13) 0.0204(7) Uani 1 1 d . . .
H41A H 0.0844 0.7082 0.1810 0.024 Uiso 1 1 calc R . .
C42 C 0.14120(13) 0.79827(18) 0.20408(12) 0.0179(7) Uani 1 1 d . . .
C43 C 0.12177(13) 0.84135(18) 0.15258(12) 0.0172(7) Uani 1 1 d . . .
C44 C 0.17368(13) 0.86127(19) 0.13563(12) 0.0197(7) Uani 1 1 d . . .
H44A H 0.2024 0.8916 0.1635 0.024 Uiso 1 1 calc R . .
C45 C 0.20228(14) 0.78640(19) 0.12578(12) 0.0231(7) Uani 1 1 d . . .
H45A H 0.2365 0.8003 0.1177 0.028 Uiso 1 1 calc R . .
H45B H 0.2146 0.7533 0.1567 0.028 Uiso 1 1 calc R . .
C46 C 0.16020(15) 0.7413(2) 0.08135(13) 0.0265(8) Uani 1 1 d . . .
H46A H 0.1791 0.6932 0.0747 0.032 Uiso 1 1 calc R . .
C47 C 0.14024(15) 0.7922(2) 0.03343(13) 0.0291(8) Uani 1 1 d . . .
H47A H 0.1132 0.7624 0.0048 0.035 Uiso 1 1 calc R . .
H47B H 0.1733 0.8073 0.0240 0.035 Uiso 1 1 calc R . .
C48 C 0.11088(14) 0.8658(2) 0.04391(12) 0.0255(8) Uani 1 1 d . . .
H48A H 0.0972 0.8992 0.0127 0.031 Uiso 1 1 calc R . .
C49 C 0.06054(14) 0.8423(2) 0.05922(12) 0.0238(7) Uani 1 1 d . . .
H49A H 0.0326 0.8124 0.0312 0.029 Uiso 1 1 calc R . .
H49B H 0.0413 0.8898 0.0653 0.029 Uiso 1 1 calc R . .
C50 C 0.08060(14) 0.79202(18) 0.10770(12) 0.0203(7) Uani 1 1 d . . .
H50A H 0.0467 0.7763 0.1163 0.024 Uiso 1 1 calc R . .
C51 C 0.10883(14) 0.71789(19) 0.09595(13) 0.0256(8) Uani 1 1 d . . .
H51A H 0.1216 0.6834 0.1262 0.031 Uiso 1 1 calc R . .
H51B H 0.0808 0.6887 0.0676 0.031 Uiso 1 1 calc R . .
C52 C 0.15400(14) 0.91123(19) 0.08753(12) 0.0220(7) Uani 1 1 d . . .
H52A H 0.1872 0.9257 0.0782 0.026 Uiso 1 1 calc R . .
H52B H 0.1363 0.9599 0.0939 0.026 Uiso 1 1 calc R . .
C53 C -0.05863(13) 0.99232(18) 0.14039(11) 0.0185(7) Uani 1 1 d . . .
C54 C -0.06682(14) 0.92209(19) 0.10658(12) 0.0225(7) Uani 1 1 d . . .
H54A H -0.0296 0.8952 0.1125 0.027 Uiso 1 1 calc R . .
C55 C -0.10937(14) 0.8663(2) 0.11784(14) 0.0288(8) Uani 1 1 d . . .
H55A H -0.1165 0.8203 0.0950 0.035 Uiso 1 1 calc R . .
H55B H -0.0929 0.8475 0.1534 0.035 Uiso 1 1 calc R . .
C56 C -0.16576(14) 0.9091(2) 0.10964(13) 0.0278(8) Uani 1 1 d . . .
H56A H -0.1930 0.8726 0.1171 0.033 Uiso 1 1 calc R . .
C57 C -0.19153(15) 0.9367(2) 0.05431(13) 0.0298(8) Uani 1 1 d . . .
H57A H -0.2282 0.9637 0.0487 0.036 Uiso 1 1 calc R . .
H57B H -0.1991 0.8911 0.0311 0.036 Uiso 1 1 calc R . .
C58 C -0.14982(15) 0.9927(2) 0.04287(13) 0.0270(8) Uani 1 1 d . . .
H58A H -0.1668 1.0107 0.0067 0.032 Uiso 1 1 calc R . .
C59 C -0.13854(15) 1.0635(2) 0.07820(12) 0.0257(8) Uani 1 1 d . . .
H59A H -0.1747 1.0919 0.0726 0.031 Uiso 1 1 calc R . .
H59B H -0.1118 1.0996 0.0706 0.031 Uiso 1 1 calc R . .
C60 C -0.11284(13) 1.03610(19) 0.13404(12) 0.0202(7) Uani 1 1 d . . .
H60A H -0.1048 1.0819 0.1576 0.024 Uiso 1 1 calc R . .
C61 C -0.15469(14) 0.9793(2) 0.14540(13) 0.0271(8) Uani 1 1 d . . .
H61A H -0.1383 0.9613 0.1812 0.033 Uiso 1 1 calc R . .
H61B H -0.1911 1.0064 0.1407 0.033 Uiso 1 1 calc R . .
C62 C -0.09345(15) 0.9503(2) 0.05065(13) 0.0273(8) Uani 1 1 d . . .
H62A H -0.0667 0.9861 0.0427 0.033 Uiso 1 1 calc R . .
H62B H -0.1005 0.9049 0.0273 0.033 Uiso 1 1 calc R . .
C63 C 0.59968(13) 0.88937(18) 0.31300(12) 0.0186(7) Uani 1 1 d . . .
C64 C 0.56659(14) 0.82836(19) 0.32415(12) 0.0220(7) Uani 1 1 d . B .
H64A H 0.5242 0.8284 0.3143 0.026 Uiso 1 1 calc R . .
C65 C 0.60407(15) 0.76958(19) 0.35331(12) 0.0242(8) Uani 1 1 d . . .
H65A H 0.5927 0.7220 0.3681 0.029 Uiso 1 1 calc R B .
C66 C 0.66021(15) 0.7907(2) 0.35836(12) 0.0269(8) Uani 1 1 d . B .
H66A H 0.6955 0.7605 0.3772 0.032 Uiso 1 1 calc R . .
C67 C 0.65798(13) 0.86334(19) 0.33286(12) 0.0196(7) Uani 1 1 d . B .
H67A H 0.6914 0.8919 0.3298 0.024 Uiso 1 1 calc R . .
C68 C 0.60069(13) 0.77361(18) 0.20486(12) 0.0194(7) Uani 1 1 d . B .
C69 C 0.55387(14) 0.73791(18) 0.21464(12) 0.0213(7) Uani 1 1 d . . .
H69A H 0.5131 0.7543 0.1991 0.026 Uiso 1 1 calc R B .
C70 C 0.57442(14) 0.67526(19) 0.24972(13) 0.0225(7) Uani 1 1 d . B .
H70A H 0.5507 0.6391 0.2620 0.027 Uiso 1 1 calc R . .
C71 C 0.63477(14) 0.67213(19) 0.26321(13) 0.0232(7) Uani 1 1 d . . .
H71A H 0.6610 0.6334 0.2868 0.028 Uiso 1 1 calc R B .
C72 C 0.65101(14) 0.73287(18) 0.23657(12) 0.0205(7) Uani 1 1 d . B .
H72A H 0.6909 0.7450 0.2391 0.025 Uiso 1 1 calc R . .
C73 C 0.52737(14) 1.11135(19) 0.26816(13) 0.0254(8) Uani 1 1 d . . .
H73A H 0.5632 1.1409 0.2798 0.038 Uiso 1 1 calc R . .
H73B H 0.4969 1.1434 0.2724 0.038 Uiso 1 1 calc R . .
H73C H 0.5174 1.0977 0.2322 0.038 Uiso 1 1 calc R . .
C74 C 0.46256(14) 0.9785(2) 0.29319(14) 0.0264(8) Uani 1 1 d . . .
H74A H 0.4465 0.9618 0.2575 0.040 Uiso 1 1 calc R . .
H74B H 0.4380 1.0186 0.2995 0.040 Uiso 1 1 calc R . .
H74C H 0.4649 0.9335 0.3154 0.040 Uiso 1 1 calc R . .
C75 C 0.56541(15) 1.0461(2) 0.37720(13) 0.0281(8) Uani 1 1 d . . .
C76 C 0.62638(19) 1.0752(3) 0.39228(16) 0.0667(16) Uani 1 1 d . . .
H76A H 0.6418 1.0851 0.4290 0.100 Uiso 1 1 calc R . .
H76B H 0.6270 1.1236 0.3739 0.100 Uiso 1 1 calc R . .
H76C H 0.6496 1.0355 0.3836 0.100 Uiso 1 1 calc R . .
C77 C 0.5648(2) 0.9753(3) 0.41085(15) 0.0574(14) Uani 1 1 d . . .
H77A H 0.5792 0.9912 0.4467 0.086 Uiso 1 1 calc R . .
H77B H 0.5892 0.9339 0.4056 0.086 Uiso 1 1 calc R . .
H77C H 0.5257 0.9558 0.4017 0.086 Uiso 1 1 calc R . .
C78 C 0.5288(2) 1.1103(3) 0.38854(16) 0.0536(13) Uani 1 1 d . . .
H78A H 0.5429 1.1210 0.4252 0.080 Uiso 1 1 calc R . .
H78B H 0.4891 1.0928 0.3776 0.080 Uiso 1 1 calc R . .
H78C H 0.5312 1.1580 0.3701 0.080 Uiso 1 1 calc R . .
C85 C 0.10171(13) 1.04503(18) 0.31244(11) 0.0177(7) Uani 1 1 d . . .
C86 C 0.07200(14) 1.10544(18) 0.32941(11) 0.0194(7) Uani 1 1 d . . .
H86A H 0.0298 1.1081 0.3211 0.023 Uiso 1 1 calc R . .
C87 C 0.11245(15) 1.1584(2) 0.36133(12) 0.0237(7) Uani 1 1 d . . .
H87A H 0.1038 1.2038 0.3798 0.028 Uiso 1 1 calc R . .
C88 C 0.16737(15) 1.1358(2) 0.36245(12) 0.0244(8) Uani 1 1 d . . .
H88A H 0.2042 1.1624 0.3820 0.029 Uiso 1 1 calc R . .
C89 C 0.16109(14) 1.06697(19) 0.33234(12) 0.0210(7) Uani 1 1 d . . .
H89A H 0.1928 1.0385 0.3261 0.025 Uiso 1 1 calc R . .
C90 C 0.10526(13) 1.17388(18) 0.21189(11) 0.0183(7) Uani 1 1 d . . .
C91 C 0.05921(14) 1.20764(18) 0.22379(12) 0.0192(7) Uani 1 1 d . . .
H91A H 0.0182 1.1925 0.2078 0.023 Uiso 1 1 calc R . .
C92 C 0.08071(14) 1.26644(18) 0.26160(12) 0.0215(7) Uani 1 1 d . . .
H92A H 0.0576 1.3004 0.2759 0.026 Uiso 1 1 calc R . .
C93 C 0.14114(14) 1.26854(18) 0.27523(12) 0.0202(7) Uani 1 1 d . . .
H93A H 0.1679 1.3044 0.3008 0.024 Uiso 1 1 calc R . .
C94 C 0.15679(14) 1.21133(17) 0.24558(11) 0.0183(7) Uani 1 1 d . . .
H94A H 0.1965 1.1995 0.2474 0.022 Uiso 1 1 calc R . .
C95 C 0.01902(14) 0.83482(18) 0.25171(12) 0.0214(7) Uani 1 1 d . . .
H95A H 0.0089 0.8555 0.2171 0.032 Uiso 1 1 calc R . .
H95B H -0.0126 0.8035 0.2540 0.032 Uiso 1 1 calc R . .
H95C H 0.0531 0.8020 0.2598 0.032 Uiso 1 1 calc R . .
C96 C -0.03735(14) 0.9625(2) 0.29030(13) 0.0251(8) Uani 1 1 d . . .
H96A H -0.0517 0.9915 0.2582 0.038 Uiso 1 1 calc R . .
H96B H -0.0330 0.9981 0.3187 0.038 Uiso 1 1 calc R . .
H96C H -0.0644 0.9210 0.2900 0.038 Uiso 1 1 calc R . .
C97 C 0.06401(15) 0.8774(2) 0.36557(12) 0.0256(8) Uani 1 1 d . . .
C98 C 0.12011(17) 0.8351(3) 0.37351(15) 0.0447(11) Uani 1 1 d . . .
H98A H 0.1358 0.8152 0.4084 0.067 Uiso 1 1 calc R . .
H98B H 0.1472 0.8717 0.3676 0.067 Uiso 1 1 calc R . .
H98C H 0.1133 0.7914 0.3495 0.067 Uiso 1 1 calc R . .
C99 C 0.02194(19) 0.8178(3) 0.37365(15) 0.0473(12) Uani 1 1 d . . .
H99A H 0.0382 0.7956 0.4079 0.071 Uiso 1 1 calc R . .
H99B H 0.0149 0.7759 0.3484 0.071 Uiso 1 1 calc R . .
H99C H -0.0141 0.8441 0.3698 0.071 Uiso 1 1 calc R . .
C100 C 0.07522(19) 0.9415(2) 0.40587(13) 0.0415(10) Uani 1 1 d . . .
H10C H 0.0895 0.9179 0.4399 0.062 Uiso 1 1 calc R . .
H10D H 0.0397 0.9696 0.4012 0.062 Uiso 1 1 calc R . .
H10E H 0.1036 0.9782 0.4024 0.062 Uiso 1 1 calc R . .
C101 C 0.04946(14) 1.07173(19) 0.06929(12) 0.0228(7) Uani 1 1 d . . .
H10F H 0.0553 1.0194 0.0844 0.034 Uiso 1 1 calc R . .
H10G H 0.0569 1.0707 0.0374 0.034 Uiso 1 1 calc R . .
H10H H 0.0100 1.0882 0.0624 0.034 Uiso 1 1 calc R . .
C102 C 0.17305(14) 1.1319(2) 0.11107(14) 0.0307(8) Uani 1 1 d . . .
H10I H 0.1886 1.0804 0.1240 0.046 Uiso 1 1 calc R . .
H10J H 0.1981 1.1727 0.1318 0.046 Uiso 1 1 calc R . .
H10K H 0.1705 1.1372 0.0756 0.046 Uiso 1 1 calc R . .
C103 C 0.07317(15) 1.24534(19) 0.09219(12) 0.0238(8) Uani 1 1 d . . .
C104 C 0.01042(15) 1.2543(2) 0.08668(13) 0.0300(8) Uani 1 1 d . . .
H10L H -0.0023 1.3077 0.0759 0.045 Uiso 1 1 calc R . .
H10M H 0.0063 1.2436 0.1195 0.045 Uiso 1 1 calc R . .
H10N H -0.0129 1.2172 0.0612 0.045 Uiso 1 1 calc R . .
C105 C 0.10809(17) 1.3089(2) 0.12813(13) 0.0337(9) Uani 1 1 d . . .
H10O H 0.0949 1.3604 0.1135 0.051 Uiso 1 1 calc R . .
H10P H 0.1485 1.3026 0.1328 0.051 Uiso 1 1 calc R . .
H10Q H 0.1032 1.3043 0.1611 0.051 Uiso 1 1 calc R . .
C106 C 0.07851(16) 1.2587(2) 0.03944(13) 0.0316(9) Uani 1 1 d . . .
H10R H 0.0610 1.3088 0.0254 0.047 Uiso 1 1 calc R . .
H10S H 0.0590 1.2163 0.0163 0.047 Uiso 1 1 calc R . .
H10T H 0.1189 1.2593 0.0433 0.047 Uiso 1 1 calc R . .
C1S C 0.7187(4) 1.4073(5) 0.0387(3) 0.136(4) Uani 1 1 d D . .
H1SA H 0.7343 1.3943 0.0754 0.163 Uiso 1 1 calc R . .
H1SB H 0.7337 1.4589 0.0337 0.163 Uiso 1 1 calc R . .
C2S C 0.6564(6) 1.4088(7) 0.0204(4) 0.271(10) Uani 1 1 d . . .
H2SA H 0.6404 1.3560 0.0206 0.325 Uiso 1 1 calc R . .
H2SB H 0.6402 1.4312 -0.0142 0.325 Uiso 1 1 calc R . .
C5S C 0.7379(4) 1.3340(8) 0.0023(3) 0.233(7) Uani 1 1 d D . .
H5SA H 0.7319 1.2821 0.0143 0.349 Uiso 1 1 calc R . .
H5SB H 0.7782 1.3401 0.0064 0.349 Uiso 1 1 calc R . .
H5SC H 0.7142 1.3396 -0.0337 0.349 Uiso 1 1 calc R . .
C6S C 0.5733(7) 0.4612(9) 0.0432(7) 0.344(13) Uani 1 1 d . . .
H6SA H 0.5618 0.5027 0.0615 0.515 Uiso 1 1 calc R . .
H6SB H 0.5612 0.4104 0.0520 0.515 Uiso 1 1 calc R . .
H6SC H 0.5553 0.4699 0.0064 0.515 Uiso 1 1 calc R . .
C3S C 0.6462(10) 0.4621(9) 0.0599(6) 0.347(14) Uani 1 1 d . . .
H3SA H 0.6603 0.5156 0.0581 0.416 Uiso 1 1 calc R . .
H3SB H 0.6652 0.4414 0.0947 0.416 Uiso 1 1 calc R . .
C7S C 0.7131(4) 1.1044(7) 0.5462(3) 0.157(5) Uani 1 1 d . . .
H7SA H 0.7253 1.1397 0.5761 0.188 Uiso 1 1 calc R . .
H7SB H 0.6726 1.1170 0.5270 0.188 Uiso 1 1 calc R . .
C8S C 0.7468(3) 1.1319(5) 0.5116(4) 0.146(4) Uani 1 1 d . . .
H8SA H 0.7876 1.1205 0.5304 0.175 Uiso 1 1 calc R . .
H8SB H 0.7347 1.0979 0.4811 0.175 Uiso 1 1 calc R . .
C9S C 0.7131(4) 1.0220(6) 0.5675(5) 0.244(9) Uani 1 1 d . . .
H9SA H 0.7485 1.0173 0.5978 0.293 Uiso 1 1 calc R . .
H9SB H 0.7170 0.9852 0.5417 0.293 Uiso 1 1 calc R . .
C10S C 0.7431(4) 1.2169(5) 0.4927(4) 0.229(7) Uani 1 1 d . . .
H1SC H 0.7041 1.2281 0.4699 0.343 Uiso 1 1 calc R . .
H1SD H 0.7694 1.2242 0.4743 0.343 Uiso 1 1 calc R . .
H1SE H 0.7536 1.2525 0.5219 0.343 Uiso 1 1 calc R . .
C11S C 0.6614(7) 0.9890(4) 0.5842(4) 0.250(9) Uani 1 1 d . . .
H1SF H 0.6264 0.9857 0.5542 0.375 Uiso 1 1 calc R . .
H1SG H 0.6554 1.0244 0.6092 0.375 Uiso 1 1 calc R . .
H1SH H 0.6714 0.9369 0.5993 0.375 Uiso 1 1 calc R . .
C79 C 0.54181(16) 0.8973(2) 0.06831(13) 0.0335(9) Uani 1 1 d . . .
H79A H 0.5124 0.8716 0.0397 0.050 Uiso 1 1 calc R A 1
H79B H 0.5634 0.9338 0.0552 0.050 Uiso 1 1 calc R A 1
H79C H 0.5237 0.9259 0.0887 0.050 Uiso 1 1 calc R A 1
Si2A Si 0.59436(14) 0.81723(16) 0.11145(10) 0.0218(6) Uani 0.594(5) 1 d P B 1
C80A C 0.5635(3) 0.7175(3) 0.0838(2) 0.0300(16) Uani 0.594(5) 1 d P B 1
C81A C 0.5036(7) 0.7080(5) 0.0826(6) 0.039(3) Uani 0.594(5) 1 d P B 1
H81A H 0.4926 0.6529 0.0771 0.059 Uiso 0.594(5) 1 calc PR B 1
H81B H 0.4778 0.7395 0.0548 0.059 Uiso 0.594(5) 1 calc PR B 1
H81C H 0.5014 0.7255 0.1150 0.059 Uiso 0.594(5) 1 calc PR B 1
C82A C 0.5632(3) 0.7112(4) 0.0287(2) 0.0384(19) Uani 0.594(5) 1 d P B 1
H82A H 0.5634 0.6560 0.0194 0.058 Uiso 0.594(5) 1 calc PR B 1
H82B H 0.5971 0.7372 0.0265 0.058 Uiso 0.594(5) 1 calc PR B 1
H82C H 0.5288 0.7365 0.0052 0.058 Uiso 0.594(5) 1 calc PR B 1
C83A C 0.5990(3) 0.6499(4) 0.1152(2) 0.045(2) Uani 0.594(5) 1 d P B 1
H83A H 0.5864 0.6006 0.0969 0.068 Uiso 0.594(5) 1 calc PR B 1
H83B H 0.5940 0.6475 0.1482 0.068 Uiso 0.594(5) 1 calc PR B 1
H83C H 0.6394 0.6585 0.1206 0.068 Uiso 0.594(5) 1 calc PR B 1
C84A C 0.6683(3) 0.8384(5) 0.0882(5) 0.079(4) Uani 0.594(5) 1 d P B 1
H84A H 0.6783 0.7900 0.0748 0.119 Uiso 0.594(5) 1 calc PR B 1
H84B H 0.7008 0.8559 0.1177 0.119 Uiso 0.594(5) 1 calc PR B 1
H84C H 0.6587 0.8789 0.0618 0.119 Uiso 0.594(5) 1 calc PR B 1
Si2B Si 0.56868(19) 0.8121(2) 0.10269(13) 0.0156(7) Uani 0.406(5) 1 d P B 2
C80B C 0.6250(4) 0.7747(5) 0.0764(3) 0.025(2) Uani 0.406(5) 1 d P B 2
C81B C 0.6666(6) 0.8204(7) 0.1084(4) 0.028(3) Uiso 0.406(5) 1 d P B 2
H81D H 0.6913 0.7887 0.1367 0.042 Uiso 0.406(5) 1 calc PR B 2
H81E H 0.6493 0.8625 0.1217 0.042 Uiso 0.406(5) 1 calc PR B 2
H81F H 0.6894 0.8432 0.0898 0.042 Uiso 0.406(5) 1 calc PR B 2
C82B C 0.5969(4) 0.7508(6) 0.0203(3) 0.037(3) Uani 0.406(5) 1 d P B 2
H82D H 0.5852 0.6959 0.0183 0.056 Uiso 0.406(5) 1 calc PR B 2
H82E H 0.6243 0.7575 0.0029 0.056 Uiso 0.406(5) 1 calc PR B 2
H82F H 0.5634 0.7837 0.0039 0.056 Uiso 0.406(5) 1 calc PR B 2
C83B C 0.6554(5) 0.7027(7) 0.1074(4) 0.048(3) Uani 0.406(5) 1 d P B 2
H83D H 0.6320 0.6560 0.0949 0.072 Uiso 0.406(5) 1 calc PR B 2
H83E H 0.6611 0.7106 0.1434 0.072 Uiso 0.406(5) 1 calc PR B 2
H83F H 0.6925 0.6957 0.1036 0.072 Uiso 0.406(5) 1 calc PR B 2
C84B C 0.5084(10) 0.7373(8) 0.0865(7) 0.035(4) Uani 0.406(5) 1 d P B 2
H84D H 0.5230 0.6858 0.0819 0.053 Uiso 0.406(5) 1 calc PR B 2
H84E H 0.4779 0.7529 0.0550 0.053 Uiso 0.406(5) 1 calc PR B 2
H84F H 0.4935 0.7349 0.1143 0.053 Uiso 0.406(5) 1 calc PR B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2 Y1 N1 118.03(9) . .
O2 Y1 N2 112.49(9) . .
N1 Y1 N2 129.48(9) . .
O2 Y1 O1 94.73(8) . .
N1 Y1 O1 89.71(8) . .
N2 Y1 O1 86.70(9) . .
O2 Y1 N5 78.08(8) . .
N1 Y1 N5 94.28(9) . .
N2 Y1 N5 95.36(9) . .
O1 Y1 N5 172.78(8) . .
O2 Y1 C63 142.64(8) . .
N1 Y1 C63 27.60(9) . .
N2 Y1 C63 103.35(9) . .
O1 Y1 C63 97.57(8) . .
N5 Y1 C63 88.71(8) . .
O2 Y1 C68 139.43(9) . .
N1 Y1 C68 102.31(9) . .
N2 Y1 C68 27.37(9) . .
O1 Y1 C68 89.34(8) . .
N5 Y1 C68 95.68(9) . .
C63 Y1 C68 76.00(9) . .
O2 Y1 Fe1 168.22(6) . .
N1 Y1 Fe1 65.25(6) . .
N2 Y1 Fe1 65.18(7) . .
O1 Y1 Fe1 96.63(6) . .
N5 Y1 Fe1 90.51(6) . .
C63 Y1 Fe1 38.21(6) . .
C68 Y1 Fe1 37.91(6) . .
O4 Y2 N4 110.65(9) . .
O4 Y2 N3 122.12(9) . .
N4 Y2 N3 127.18(9) . .
O4 Y2 O3 94.59(8) . .
N4 Y2 O3 90.16(8) . .
N3 Y2 O3 88.06(8) . .
O4 Y2 N6 78.00(8) . .
N4 Y2 N6 93.92(9) . .
N3 Y2 N6 94.52(9) . .
O3 Y2 N6 172.43(8) . .
O4 Y2 C85 145.47(8) . .
N4 Y2 C85 101.67(9) . .
N3 Y2 C85 26.96(8) . .
O3 Y2 C85 97.21(8) . .
N6 Y2 C85 88.22(8) . .
O4 Y2 C90 137.26(8) . .
N4 Y2 C90 27.02(8) . .
N3 Y2 C90 100.28(9) . .
O3 Y2 C90 91.81(8) . .
N6 Y2 C90 94.72(8) . .
C85 Y2 C90 74.71(8) . .
O4 Y2 Fe2 166.44(6) . .
N4 Y2 Fe2 64.04(6) . .
N3 Y2 Fe2 63.97(6) . .
O3 Y2 Fe2 97.82(5) . .
N6 Y2 Fe2 89.71(6) . .
C85 Y2 Fe2 37.65(6) . .
C90 Y2 Fe2 37.16(6) . .
C65 Fe1 C66 40.56(14) . .
C65 Fe1 C71 110.23(13) . .
C66 Fe1 C71 104.86(14) . .
C65 Fe1 C70 102.47(14) . .
C66 Fe1 C70 125.68(14) . .
C71 Fe1 C70 40.85(13) . .
C65 Fe1 C64 40.74(13) . .
C66 Fe1 C64 68.16(14) . .
C71 Fe1 C64 143.36(13) . .
C70 Fe1 C64 112.44(14) . .
C65 Fe1 C72 144.92(13) . .
C66 Fe1 C72 116.39(14) . .
C71 Fe1 C72 40.49(13) . .
C70 Fe1 C72 68.15(13) . .
C64 Fe1 C72 174.34(13) . .
C65 Fe1 C69 127.92(14) . .
C66 Fe1 C69 165.06(14) . .
C71 Fe1 C69 67.99(13) . .
C70 Fe1 C69 40.50(12) . .
C64 Fe1 C69 109.20(13) . .
C72 Fe1 C69 67.34(13) . .
C65 Fe1 C67 67.97(13) . .
C66 Fe1 C67 40.48(13) . .
C71 Fe1 C67 131.05(13) . .
C70 Fe1 C67 165.96(13) . .
C64 Fe1 C67 67.60(13) . .
C72 Fe1 C67 113.31(13) . .
C69 Fe1 C67 153.54(13) . .
C65 Fe1 C68 167.80(13) . .
C66 Fe1 C68 151.29(14) . .
C71 Fe1 C68 67.87(13) . .
C70 Fe1 C68 67.89(13) . .
C64 Fe1 C68 134.48(13) . .
C72 Fe1 C68 40.05(12) . .
C69 Fe1 C68 39.88(12) . .
C67 Fe1 C68 122.86(13) . .
C65 Fe1 C63 67.56(13) . .
C66 Fe1 C63 67.42(13) . .
C71 Fe1 C63 170.80(13) . .
C70 Fe1 C63 147.68(13) . .
C64 Fe1 C63 39.94(12) . .
C72 Fe1 C63 137.30(12) . .
C69 Fe1 C63 120.71(12) . .
C67 Fe1 C63 39.77(12) . .
C68 Fe1 C63 116.27(12) . .
C65 Fe1 Y1 124.95(9) . .
C66 Fe1 Y1 114.84(10) . .
C71 Fe1 Y1 124.78(10) . .
C70 Fe1 Y1 119.48(10) . .
C64 Fe1 Y1 88.40(9) . .
C72 Fe1 Y1 86.53(9) . .
C69 Fe1 Y1 79.28(9) . .
C67 Fe1 Y1 74.42(9) . .
C68 Fe1 Y1 58.70(8) . .
C63 Fe1 Y1 57.81(8) . .
C88 Fe2 C93 105.12(13) . .
C88 Fe2 C87 40.80(13) . .
C93 Fe2 C87 110.00(13) . .
C88 Fe2 C92 127.49(13) . .
C93 Fe2 C92 40.90(13) . .
C87 Fe2 C92 103.72(13) . .
C88 Fe2 C86 68.40(13) . .
C93 Fe2 C86 142.35(13) . .
C87 Fe2 C86 40.52(12) . .
C92 Fe2 C86 112.19(13) . .
C88 Fe2 C91 167.28(13) . .
C93 Fe2 C91 68.31(12) . .
C87 Fe2 C91 129.68(13) . .
C92 Fe2 C91 40.58(12) . .
C86 Fe2 C91 109.65(13) . .
C88 Fe2 C94 114.75(13) . .
C93 Fe2 C94 40.75(12) . .
C87 Fe2 C94 143.73(13) . .
C92 Fe2 C94 68.51(13) . .
C86 Fe2 C94 175.74(12) . .
C91 Fe2 C94 67.95(12) . .
C88 Fe2 C89 40.53(13) . .
C93 Fe2 C89 131.99(13) . .
C87 Fe2 C89 67.96(13) . .
C92 Fe2 C89 167.87(13) . .
C86 Fe2 C89 67.74(13) . .
C91 Fe2 C89 151.53(12) . .
C94 Fe2 C89 112.53(13) . .
C88 Fe2 C90 149.23(13) . .
C93 Fe2 C90 68.31(12) . .
C87 Fe2 C90 169.72(13) . .
C92 Fe2 C90 68.09(12) . .
C86 Fe2 C90 135.40(12) . .
C91 Fe2 C90 40.04(12) . .
C94 Fe2 C90 40.56(12) . .
C89 Fe2 C90 121.10(13) . .
C88 Fe2 C85 67.84(13) . .
C93 Fe2 C85 171.82(13) . .
C87 Fe2 C85 67.76(13) . .
C92 Fe2 C85 146.73(13) . .
C86 Fe2 C85 40.32(12) . .
C91 Fe2 C85 119.42(12) . .
C94 Fe2 C85 137.27(12) . .
C89 Fe2 C85 39.86(12) . .
C90 Fe2 C85 115.36(12) . .
C88 Fe2 Y2 114.02(10) . .
C93 Fe2 Y2 124.80(9) . .
C87 Fe2 Y2 125.13(10) . .
C92 Fe2 Y2 118.49(9) . .
C86 Fe2 Y2 89.34(9) . .
C91 Fe2 Y2 78.17(9) . .
C94 Fe2 Y2 86.71(9) . .
C89 Fe2 Y2 73.50(9) . .
C90 Fe2 Y2 57.97(9) . .
C85 Fe2 Y2 57.61(8) . .
N1 Si1 C73 105.76(14) . .
N1 Si1 C74 113.92(15) . .
C73 Si1 C74 106.97(15) . .
N1 Si1 C75 114.05(14) . .
C73 Si1 C75 109.11(16) . .
C74 Si1 C75 106.75(16) . .
N3 Si3 C95 105.85(14) . .
N3 Si3 C96 114.56(14) . .
C95 Si3 C96 106.47(15) . .
N3 Si3 C97 113.89(14) . .
C95 Si3 C97 108.96(15) . .
C96 Si3 C97 106.77(16) . .
N4 Si4 C101 105.67(14) . .
N4 Si4 C102 111.02(15) . .
C101 Si4 C102 109.44(16) . .
N4 Si4 C103 115.64(14) . .
C101 Si4 C103 107.44(15) . .
C102 Si4 C103 107.47(16) . .
C63 N1 Si1 120.3(2) . .
C63 N1 Y1 104.15(18) . .
Si1 N1 Y1 131.25(14) . .
C68 N2 Si2A 121.8(2) . .
C68 N2 Si2B 118.5(2) . .
Si2A N2 Si2B 19.64(10) . .
C68 N2 Y1 105.09(19) . .
Si2A N2 Y1 133.05(17) . .
Si2B N2 Y1 130.41(18) . .
C85 N3 Si3 120.4(2) . .
C85 N3 Y2 105.77(18) . .
Si3 N3 Y2 130.09(14) . .
C90 N4 Si4 122.1(2) . .
C90 N4 Y2 106.55(18) . .
Si4 N4 Y2 131.26(14) . .
C1 N5 C5 117.4(3) . .
C1 N5 Y1 114.7(2) . .
C5 N5 Y1 127.8(2) . .
C32 N6 C36 117.4(3) . .
C32 N6 Y2 115.1(2) . .
C36 N6 Y2 127.4(2) . .
C22 O1 Y1 150.0(2) . .
C6 O2 Y1 147.94(18) . .
C53 O3 Y2 150.8(2) . .
C43 O4 Y2 147.04(18) . .
N5 C1 C2 124.2(3) . .
N5 C1 H1A 117.9 . .
C2 C1 H1A 117.9 . .
C3 C2 C1 117.8(3) . .
C3 C2 H2A 121.1 . .
C1 C2 H2A 121.1 . .
C2 C3 C4 119.3(3) . .
C2 C3 H3A 120.3 . .
C4 C3 H3A 120.3 . .
C3 C4 C5 120.3(3) . .
C3 C4 H4A 119.9 . .
C5 C4 H4A 119.9 . .
N5 C5 C4 121.0(3) . .
N5 C5 C16 121.2(3) . .
C4 C5 C16 117.8(3) . .
O2 C6 C21 106.2(2) . .
O2 C6 C7 111.6(2) . .
C21 C6 C7 112.4(2) . .
O2 C6 C14 108.3(2) . .
C21 C6 C14 112.5(3) . .
C7 C6 C14 105.8(2) . .
C8 C7 C12 109.3(3) . .
C8 C7 C6 109.7(3) . .
C12 C7 C6 111.1(3) . .
C8 C7 H7A 108.9 . .
C12 C7 H7A 108.9 . .
C6 C7 H7A 108.9 . .
C7 C8 C9 109.9(3) . .
C7 C8 H8A 109.7 . .
C9 C8 H8A 109.7 . .
C7 C8 H8B 109.7 . .
C9 C8 H8B 109.7 . .
H8A C8 H8B 108.2 . .
C10 C9 C13 110.4(3) . .
C10 C9 C8 108.7(3) . .
C13 C9 C8 109.0(3) . .
C10 C9 H9A 109.6 . .
C13 C9 H9A 109.6 . .
C8 C9 H9A 109.6 . .
C9 C10 C11 109.1(3) . .
C9 C10 H10A 109.9 . .
C11 C10 H10A 109.9 . .
C9 C10 H10B 109.9 . .
C11 C10 H10B 109.9 . .
H10A C10 H10B 108.3 . .
C12 C11 C15 108.4(3) . .
C12 C11 C10 109.8(3) . .
C15 C11 C10 109.5(3) . .
C12 C11 H11A 109.7 . .
C15 C11 H11A 109.7 . .
C10 C11 H11A 109.7 . .
C11 C12 C7 110.4(3) . .
C11 C12 H12A 109.6 . .
C7 C12 H12A 109.6 . .
C11 C12 H12B 109.6 . .
C7 C12 H12B 109.6 . .
H12A C12 H12B 108.1 . .
C9 C13 C14 110.4(3) . .
C9 C13 H13A 109.6 . .
C14 C13 H13A 109.6 . .
C9 C13 H13B 109.6 . .
C14 C13 H13B 109.6 . .
H13A C13 H13B 108.1 . .
C13 C14 C15 107.2(3) . .
C13 C14 C6 109.0(3) . .
C15 C14 C6 112.9(3) . .
C13 C14 H14A 109.2 . .
C15 C14 H14A 109.2 . .
C6 C14 H14A 109.2 . .
C11 C15 C14 109.9(3) . .
C11 C15 H15A 109.7 . .
C14 C15 H15A 109.7 . .
C11 C15 H15B 109.7 . .
C14 C15 H15B 109.7 . .
H15A C15 H15B 108.2 . .
C21 C16 C17 119.7(3) . .
C21 C16 C5 126.5(3) . .
C17 C16 C5 113.6(3) . .
C18 C17 C16 121.7(3) . .
C18 C17 H17A 119.2 . .
C16 C17 H17A 119.2 . .
C17 C18 C19 119.2(3) . .
C17 C18 H18A 120.4 . .
C19 C18 H18A 120.4 . .
C18 C19 C20 119.4(3) . .
C18 C19 H19A 120.3 . .
C20 C19 H19A 120.3 . .
C19 C20 C21 123.3(3) . .
C19 C20 H20A 118.4 . .
C21 C20 H20A 118.4 . .
C20 C21 C16 116.7(3) . .
C20 C21 C6 121.0(3) . .
C16 C21 C6 122.2(3) . .
O1 C22 C29 122.4(3) . .
O1 C22 C23 123.3(3) . .
C29 C22 C23 114.3(3) . .
C22 C23 C24 109.0(3) . .
C22 C23 C31 106.6(3) . .
C24 C23 C31 108.7(3) . .
C22 C23 H23A 110.8 . .
C24 C23 H23A 110.8 . .
C31 C23 H23A 110.8 . .
C25 C24 C23 109.8(3) . .
C25 C24 H24A 109.7 . .
C23 C24 H24A 109.7 . .
C25 C24 H24B 109.7 . .
C23 C24 H24B 109.7 . .
H24A C24 H24B 108.2 . .
C30 C25 C26 110.3(3) . .
C30 C25 C24 109.0(3) . .
C26 C25 C24 109.6(3) . .
C30 C25 H25A 109.3 . .
C26 C25 H25A 109.3 . .
C24 C25 H25A 109.3 . .
C27 C26 C25 109.4(3) . .
C27 C26 H26A 109.8 . .
C25 C26 H26A 109.8 . .
C27 C26 H26B 109.8 . .
C25 C26 H26B 109.8 . .
H26A C26 H26B 108.2 . .
C28 C27 C26 110.0(3) . .
C28 C27 C31 109.6(3) . .
C26 C27 C31 109.0(3) . .
C28 C27 H27A 109.4 . .
C26 C27 H27A 109.4 . .
C31 C27 H27A 109.4 . .
C27 C28 C29 109.4(3) . .
C27 C28 H28A 109.8 . .
C29 C28 H28A 109.8 . .
C27 C28 H28B 109.8 . .
C29 C28 H28B 109.8 . .
H28A C28 H28B 108.2 . .
C22 C29 C30 108.8(3) . .
C22 C29 C28 107.8(3) . .
C30 C29 C28 109.0(3) . .
C22 C29 H29A 110.4 . .
C30 C29 H29A 110.4 . .
C28 C29 H29A 110.4 . .
C25 C30 C29 109.7(3) . .
C25 C30 H30A 109.7 . .
C29 C30 H30A 109.7 . .
C25 C30 H30B 109.7 . .
C29 C30 H30B 109.7 . .
H30A C30 H30B 108.2 . .
C27 C31 C23 110.2(3) . .
C27 C31 H31A 109.6 . .
C23 C31 H31A 109.6 . .
C27 C31 H31B 109.6 . .
C23 C31 H31B 109.6 . .
H31A C31 H31B 108.1 . .
N6 C32 C33 124.2(3) . .
N6 C32 H32A 117.9 . .
C33 C32 H32A 117.9 . .
C32 C33 C34 118.1(3) . .
C32 C33 H33A 120.9 . .
C34 C33 H33A 120.9 . .
C35 C34 C33 118.8(3) . .
C35 C34 H34A 120.6 . .
C33 C34 H34A 120.6 . .
C34 C35 C36 120.6(3) . .
C34 C35 H35A 119.7 . .
C36 C35 H35A 119.7 . .
N6 C36 C35 120.8(3) . .
N6 C36 C37 121.4(3) . .
C35 C36 C37 117.8(3) . .
C38 C37 C42 120.1(3) . .
C38 C37 C36 113.8(3) . .
C42 C37 C36 125.9(3) . .
C39 C38 C37 121.7(3) . .
C39 C38 H38A 119.2 . .
C37 C38 H38A 119.2 . .
C40 C39 C38 118.8(3) . .
C40 C39 H39A 120.6 . .
C38 C39 H39A 120.6 . .
C39 C40 C41 120.5(3) . .
C39 C40 H40A 119.8 . .
C41 C40 H40A 119.8 . .
C40 C41 C42 122.2(3) . .
C40 C41 H41A 118.9 . .
C42 C41 H41A 118.9 . .
C41 C42 C37 116.7(3) . .
C41 C42 C43 120.4(3) . .
C37 C42 C43 122.9(3) . .
O4 C43 C42 106.8(2) . .
O4 C43 C50 109.1(2) . .
C42 C43 C50 113.4(3) . .
O4 C43 C44 111.3(2) . .
C42 C43 C44 111.6(2) . .
C50 C43 C44 104.7(2) . .
C52 C44 C45 109.4(3) . .
C52 C44 C43 110.3(3) . .
C45 C44 C43 111.2(3) . .
C52 C44 H44A 108.6 . .
C45 C44 H44A 108.6 . .
C43 C44 H44A 108.6 . .
C46 C45 C44 109.6(3) . .
C46 C45 H45A 109.7 . .
C44 C45 H45A 109.7 . .
C46 C45 H45B 109.7 . .
C44 C45 H45B 109.7 . .
H45A C45 H45B 108.2 . .
C45 C46 C47 110.4(3) . .
C45 C46 C51 108.4(3) . .
C47 C46 C51 109.8(3) . .
C45 C46 H46A 109.4 . .
C47 C46 H46A 109.4 . .
C51 C46 H46A 109.4 . .
C46 C47 C48 109.0(3) . .
C46 C47 H47A 109.9 . .
C48 C47 H47A 109.9 . .
C46 C47 H47B 109.9 . .
C48 C47 H47B 109.9 . .
H47A C47 H47B 108.3 . .
C49 C48 C52 109.2(3) . .
C49 C48 C47 109.8(3) . .
C52 C48 C47 108.6(3) . .
C49 C48 H48A 109.7 . .
C52 C48 H48A 109.7 . .
C47 C48 H48A 109.7 . .
C48 C49 C50 110.8(3) . .
C48 C49 H49A 109.5 . .
C50 C49 H49A 109.5 . .
C48 C49 H49B 109.5 . .
C50 C49 H49B 109.5 . .
H49A C49 H49B 108.1 . .
C49 C50 C51 107.5(3) . .
C49 C50 C43 109.1(3) . .
C51 C50 C43 113.2(3) . .
C49 C50 H50A 109.0 . .
C51 C50 H50A 109.0 . .
C43 C50 H50A 109.0 . .
C46 C51 C50 109.5(3) . .
C46 C51 H51A 109.8 . .
C50 C51 H51A 109.8 . .
C46 C51 H51B 109.8 . .
C50 C51 H51B 109.8 . .
H51A C51 H51B 108.2 . .
C44 C52 C48 109.9(3) . .
C44 C52 H52A 109.7 . .
C48 C52 H52A 109.7 . .
C44 C52 H52B 109.7 . .
C48 C52 H52B 109.7 . .
H52A C52 H52B 108.2 . .
O3 C53 C54 124.0(3) . .
O3 C53 C60 121.9(3) . .
C54 C53 C60 114.1(3) . .
C53 C54 C55 108.3(3) . .
C53 C54 C62 107.8(3) . .
C55 C54 C62 108.6(3) . .
C53 C54 H54A 110.7 . .
C55 C54 H54A 110.7 . .
C62 C54 H54A 110.7 . .
C56 C55 C54 109.9(3) . .
C56 C55 H55A 109.7 . .
C54 C55 H55A 109.7 . .
C56 C55 H55B 109.7 . .
C54 C55 H55B 109.7 . .
H55A C55 H55B 108.2 . .
C61 C56 C57 109.8(3) . .
C61 C56 C55 109.5(3) . .
C57 C56 C55 109.5(3) . .
C61 C56 H56A 109.4 . .
C57 C56 H56A 109.4 . .
C55 C56 H56A 109.4 . .
C56 C57 C58 109.4(3) . .
C56 C57 H57A 109.8 . .
C58 C57 H57A 109.8 . .
C56 C57 H57B 109.8 . .
C58 C57 H57B 109.8 . .
H57A C57 H57B 108.2 . .
C59 C58 C62 109.5(3) . .
C59 C58 C57 110.0(3) . .
C62 C58 C57 109.7(3) . .
C59 C58 H58A 109.2 . .
C62 C58 H58A 109.2 . .
C57 C58 H58A 109.2 . .
C58 C59 C60 109.5(3) . .
C58 C59 H59A 109.8 . .
C60 C59 H59A 109.8 . .
C58 C59 H59B 109.8 . .
C60 C59 H59B 109.8 . .
H59A C59 H59B 108.2 . .
C53 C60 C59 107.8(3) . .
C53 C60 C61 108.3(3) . .
C59 C60 C61 109.4(3) . .
C53 C60 H60A 110.4 . .
C59 C60 H60A 110.4 . .
C61 C60 H60A 110.4 . .
C56 C61 C60 109.7(3) . .
C56 C61 H61A 109.7 . .
C60 C61 H61A 109.7 . .
C56 C61 H61B 109.7 . .
C60 C61 H61B 109.7 . .
H61A C61 H61B 108.2 . .
C58 C62 C54 109.6(3) . .
C58 C62 H62A 109.8 . .
C54 C62 H62A 109.8 . .
C58 C62 H62B 109.8 . .
C54 C62 H62B 109.8 . .
H62A C62 H62B 108.2 . .
N1 C63 C64 127.8(3) . .
N1 C63 C67 126.1(3) . .
C64 C63 C67 106.1(3) . .
N1 C63 Fe1 130.5(2) . .
C64 C63 Fe1 66.42(18) . .
C67 C63 Fe1 67.60(17) . .
N1 C63 Y1 48.25(14) . .
C64 C63 Y1 126.6(2) . .
C67 C63 Y1 101.5(2) . .
Fe1 C63 Y1 83.98(10) . .
C65 C64 C63 109.0(3) . .
C65 C64 Fe1 68.98(19) . .
C63 C64 Fe1 73.64(18) . .
C65 C64 H64A 125.5 . .
C63 C64 H64A 125.5 . .
Fe1 C64 H64A 125.5 . .
C66 C65 C64 108.0(3) . .
C66 C65 Fe1 69.98(19) . .
C64 C65 Fe1 70.28(18) . .
C66 C65 H65A 126.0 . .
C64 C65 H65A 126.0 . .
Fe1 C65 H65A 126.0 . .
C65 C66 C67 108.2(3) . .
C65 C66 Fe1 69.45(19) . .
C67 C66 Fe1 71.24(18) . .
C65 C66 H66A 125.9 . .
C67 C66 H66A 125.9 . .
Fe1 C66 H66A 125.9 . .
C66 C67 C63 108.5(3) . .
C66 C67 Fe1 68.28(19) . .
C63 C67 Fe1 72.63(18) . .
C66 C67 H67A 125.7 . .
C63 C67 H67A 125.7 . .
Fe1 C67 H67A 125.7 . .
N2 C68 C69 125.6(3) . .
N2 C68 C72 128.5(3) . .
C69 C68 C72 105.8(3) . .
N2 C68 Fe1 130.7(2) . .
C69 C68 Fe1 67.61(18) . .
C72 C68 Fe1 67.51(18) . .
N2 C68 Y1 47.55(14) . .
C69 C68 Y1 108.2(2) . .
C72 C68 Y1 121.3(2) . .
Fe1 C68 Y1 83.39(10) . .
C70 C69 C68 109.5(3) . .
C70 C69 Fe1 68.75(18) . .
C68 C69 Fe1 72.51(18) . .
C70 C69 H69A 125.3 . .
C68 C69 H69A 125.3 . .
Fe1 C69 H69A 125.3 . .
C69 C70 C71 107.6(3) . .
C69 C70 Fe1 70.75(18) . .
C71 C70 Fe1 69.55(18) . .
C69 C70 H70A 126.2 . .
C71 C70 H70A 126.2 . .
Fe1 C70 H70A 126.2 . .
C72 C71 C70 108.0(3) . .
C72 C71 Fe1 70.76(18) . .
C70 C71 Fe1 69.61(18) . .
C72 C71 H71A 126.0 . .
C70 C71 H71A 126.0 . .
Fe1 C71 H71A 126.0 . .
C71 C72 C68 109.1(3) . .
C71 C72 Fe1 68.74(18) . .
C68 C72 Fe1 72.43(18) . .
C71 C72 H72A 125.4 . .
C68 C72 H72A 125.4 . .
Fe1 C72 H72A 125.4 . .
Si1 C73 H73A 109.5 . .
Si1 C73 H73B 109.5 . .
H73A C73 H73B 109.5 . .
Si1 C73 H73C 109.5 . .
H73A C73 H73C 109.5 . .
H73B C73 H73C 109.5 . .
Si1 C74 H74A 109.5 . .
Si1 C74 H74B 109.5 . .
H74A C74 H74B 109.5 . .
Si1 C74 H74C 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
C76 C75 C78 109.0(4) . .
C76 C75 C77 108.3(4) . .
C78 C75 C77 107.3(3) . .
C76 C75 Si1 110.3(3) . .
C78 C75 Si1 110.2(3) . .
C77 C75 Si1 111.6(3) . .
C75 C76 H76A 109.5 . .
C75 C76 H76B 109.5 . .
H76A C76 H76B 109.5 . .
C75 C76 H76C 109.5 . .
H76A C76 H76C 109.5 . .
H76B C76 H76C 109.5 . .
C75 C77 H77A 109.5 . .
C75 C77 H77B 109.5 . .
H77A C77 H77B 109.5 . .
C75 C77 H77C 109.5 . .
H77A C77 H77C 109.5 . .
H77B C77 H77C 109.5 . .
C75 C78 H78A 109.5 . .
C75 C78 H78B 109.5 . .
H78A C78 H78B 109.5 . .
C75 C78 H78C 109.5 . .
H78A C78 H78C 109.5 . .
H78B C78 H78C 109.5 . .
N3 C85 C89 125.6(3) . .
N3 C85 C86 128.9(3) . .
C89 C85 C86 105.5(3) . .
N3 C85 Fe2 130.0(2) . .
C89 C85 Fe2 67.53(17) . .
C86 C85 Fe2 66.31(17) . .
N3 C85 Y2 47.28(14) . .
C89 C85 Y2 100.44(19) . .
C86 C85 Y2 128.7(2) . .
Fe2 C85 Y2 84.74(9) . .
C87 C86 C85 109.1(3) . .
C87 C86 Fe2 69.29(18) . .
C85 C86 Fe2 73.37(18) . .
C87 C86 H86A 125.4 . .
C85 C86 H86A 125.4 . .
Fe2 C86 H86A 125.4 . .
C86 C87 C88 108.1(3) . .
C86 C87 Fe2 70.20(18) . .
C88 C87 Fe2 69.37(18) . .
C86 C87 H87A 125.9 . .
C88 C87 H87A 125.9 . .
Fe2 C87 H87A 125.9 . .
C87 C88 C89 108.0(3) . .
C87 C88 Fe2 69.83(18) . .
C89 C88 Fe2 71.45(18) . .
C87 C88 H88A 126.0 . .
C89 C88 H88A 126.0 . .
Fe2 C88 H88A 126.0 . .
C88 C89 C85 109.0(3) . .
C88 C89 Fe2 68.02(18) . .
C85 C89 Fe2 72.61(18) . .
C88 C89 H89A 125.5 . .
C85 C89 H89A 125.5 . .
Fe2 C89 H89A 125.5 . .
N4 C90 C91 125.8(3) . .
N4 C90 C94 128.2(3) . .
C91 C90 C94 105.9(3) . .
N4 C90 Fe2 130.8(2) . .
C91 C90 Fe2 67.55(17) . .
C94 C90 Fe2 67.47(17) . .
N4 C90 Y2 46.43(14) . .
C91 C90 Y2 107.8(2) . .
C94 C90 Y2 122.8(2) . .
Fe2 C90 Y2 84.86(10) . .
C92 C91 C90 109.6(3) . .
C92 C91 Fe2 69.15(18) . .
C90 C91 Fe2 72.41(18) . .
C92 C91 H91A 125.2 . .
C90 C91 H91A 125.2 . .
Fe2 C91 H91A 125.2 . .
C91 C92 C93 107.7(3) . .
C91 C92 Fe2 70.27(18) . .
C93 C92 Fe2 69.31(18) . .
C91 C92 H92A 126.2 . .
C93 C92 H92A 126.2 . .
Fe2 C92 H92A 126.2 . .
C92 C93 C94 108.2(3) . .
C92 C93 Fe2 69.79(18) . .
C94 C93 Fe2 70.57(18) . .
C92 C93 H93A 125.9 . .
C94 C93 H93A 125.9 . .
Fe2 C93 H93A 125.9 . .
C93 C94 C90 108.5(3) . .
C93 C94 Fe2 68.68(18) . .
C90 C94 Fe2 71.97(18) . .
C93 C94 H94A 125.7 . .
C90 C94 H94A 125.7 . .
Fe2 C94 H94A 125.7 . .
Si3 C95 H95A 109.5 . .
Si3 C95 H95B 109.5 . .
H95A C95 H95B 109.5 . .
Si3 C95 H95C 109.5 . .
H95A C95 H95C 109.5 . .
H95B C95 H95C 109.5 . .
Si3 C96 H96A 109.5 . .
Si3 C96 H96B 109.5 . .
H96A C96 H96B 109.5 . .
Si3 C96 H96C 109.5 . .
H96A C96 H96C 109.5 . .
H96B C96 H96C 109.5 . .
C98 C97 C100 108.3(3) . .
C98 C97 C99 108.1(3) . .
C100 C97 C99 108.7(3) . .
C98 C97 Si3 109.8(2) . .
C100 C97 Si3 112.3(2) . .
C99 C97 Si3 109.6(2) . .
C97 C98 H98A 109.5 . .
C97 C98 H98B 109.5 . .
H98A C98 H98B 109.5 . .
C97 C98 H98C 109.5 . .
H98A C98 H98C 109.5 . .
H98B C98 H98C 109.5 . .
C97 C99 H99A 109.5 . .
C97 C99 H99B 109.5 . .
H99A C99 H99B 109.5 . .
C97 C99 H99C 109.5 . .
H99A C99 H99C 109.5 . .
H99B C99 H99C 109.5 . .
C97 C100 H10C 109.5 . .
C97 C100 H10D 109.5 . .
H10C C100 H10D 109.5 . .
C97 C100 H10E 109.5 . .
H10C C100 H10E 109.5 . .
H10D C100 H10E 109.5 . .
Si4 C101 H10F 109.5 . .
Si4 C101 H10G 109.5 . .
H10F C101 H10G 109.5 . .
Si4 C101 H10H 109.5 . .
H10F C101 H10H 109.5 . .
H10G C101 H10H 109.5 . .
Si4 C102 H10I 109.5 . .
Si4 C102 H10J 109.5 . .
H10I C102 H10J 109.5 . .
Si4 C102 H10K 109.5 . .
H10I C102 H10K 109.5 . .
H10J C102 H10K 109.5 . .
C105 C103 C104 108.8(3) . .
C105 C103 C106 107.6(3) . .
C104 C103 C106 108.8(3) . .
C105 C103 Si4 112.8(2) . .
C104 C103 Si4 110.4(2) . .
C106 C103 Si4 108.3(2) . .
C103 C104 H10L 109.5 . .
C103 C104 H10M 109.5 . .
H10L C104 H10M 109.5 . .
C103 C104 H10N 109.5 . .
H10L C104 H10N 109.5 . .
H10M C104 H10N 109.5 . .
C103 C105 H10O 109.5 . .
C103 C105 H10P 109.5 . .
H10O C105 H10P 109.5 . .
C103 C105 H10Q 109.5 . .
H10O C105 H10Q 109.5 . .
H10P C105 H10Q 109.5 . .
C103 C106 H10R 109.5 . .
C103 C106 H10S 109.5 . .
H10R C106 H10S 109.5 . .
C103 C106 H10T 109.5 . .
H10R C106 H10T 109.5 . .
H10S C106 H10T 109.5 . .
C2S C1S C5S 106.4(10) . .
C2S C1S H1SA 110.4 . .
C5S C1S H1SA 110.4 . .
C2S C1S H1SB 110.4 . .
C5S C1S H1SB 110.4 . .
H1SA C1S H1SB 108.6 . .
C1S C2S C3S 101.0(11) . 1_565
C1S C2S H2SA 111.6 . .
C3S C2S H2SA 111.6 1_565 .
C1S C2S H2SB 111.6 . .
C3S C2S H2SB 111.6 1_565 .
H2SA C2S H2SB 109.4 . .
C1S C5S H5SA 109.5 . .
C1S C5S H5SB 109.5 . .
H5SA C5S H5SB 109.5 . .
C1S C5S H5SC 109.5 . .
H5SA C5S H5SC 109.5 . .
H5SB C5S H5SC 109.5 . .
C3S C6S H6SA 109.5 . .
C3S C6S H6SB 109.5 . .
H6SA C6S H6SB 109.5 . .
C3S C6S H6SC 109.5 . .
H6SA C6S H6SC 109.5 . .
H6SB C6S H6SC 109.5 . .
C2S C3S C6S 103.5(17) 1_545 .
C2S C3S H3SA 111.1 1_545 .
C6S C3S H3SA 111.1 . .
C2S C3S H3SB 111.1 1_545 .
C6S C3S H3SB 111.1 . .
H3SA C3S H3SB 109.0 . .
C9S C7S C8S 126.2(9) . .
C9S C7S H7SA 105.8 . .
C8S C7S H7SA 105.8 . .
C9S C7S H7SB 105.8 . .
C8S C7S H7SB 105.8 . .
H7SA C7S H7SB 106.2 . .
C10S C8S C7S 121.1(10) . .
C10S C8S H8SA 107.1 . .
C7S C8S H8SA 107.1 . .
C10S C8S H8SB 107.1 . .
C7S C8S H8SB 107.1 . .
H8SA C8S H8SB 106.8 . .
C7S C9S C11S 122.8(8) . .
C7S C9S H9SA 106.6 . .
C11S C9S H9SA 106.6 . .
C7S C9S H9SB 106.6 . .
C11S C9S H9SB 106.6 . .
H9SA C9S H9SB 106.6 . .
C8S C10S H1SC 109.5 . .
C8S C10S H1SD 109.5 . .
H1SC C10S H1SD 109.5 . .
C8S C10S H1SE 109.5 . .
H1SC C10S H1SE 109.5 . .
H1SD C10S H1SE 109.5 . .
C9S C11S H1SF 109.5 . .
C9S C11S H1SG 109.5 . .
H1SF C11S H1SG 109.5 . .
C9S C11S H1SH 109.5 . .
H1SF C11S H1SH 109.5 . .
H1SG C11S H1SH 109.5 . .
Si2B C79 Si2A 17.26(11) . .
Si2B C79 H79A 96.3 . .
Si2A C79 H79A 109.5 . .
Si2B C79 H79B 125.7 . .
Si2A C79 H79B 109.5 . .
H79A C79 H79B 109.5 . .
Si2B C79 H79C 105.2 . .
Si2A C79 H79C 109.5 . .
H79A C79 H79C 109.5 . .
H79B C79 H79C 109.5 . .
N2 Si2A C80A 115.3(3) . .
N2 Si2A C79 105.16(19) . .
C80A Si2A C79 106.3(2) . .
N2 Si2A C84A 122.2(4) . .
C80A Si2A C84A 106.7(4) . .
C79 Si2A C84A 98.7(3) . .
C81A C80A C83A 107.7(7) . .
C81A C80A C82A 108.6(8) . .
C83A C80A C82A 108.6(5) . .
C81A C80A Si2A 111.2(5) . .
C83A C80A Si2A 111.7(4) . .
C82A C80A Si2A 108.9(5) . .
C80A C81A H81A 109.5 . .
C80A C81A H81B 109.5 . .
H81A C81A H81B 109.5 . .
C80A C81A H81C 109.5 . .
H81A C81A H81C 109.5 . .
H81B C81A H81C 109.5 . .
C80A C82A H82A 109.5 . .
C80A C82A H82B 109.5 . .
H82A C82A H82B 109.5 . .
C80A C82A H82C 109.5 . .
H82A C82A H82C 109.5 . .
H82B C82A H82C 109.5 . .
C80A C83A H83A 109.5 . .
C80A C83A H83B 109.5 . .
H83A C83A H83B 109.5 . .
C80A C83A H83C 109.5 . .
H83A C83A H83C 109.5 . .
H83B C83A H83C 109.5 . .
Si2A C84A H84A 109.5 . .
Si2A C84A H84B 109.5 . .
H84A C84A H84B 109.5 . .
Si2A C84A H84C 109.5 . .
H84A C84A H84C 109.5 . .
H84B C84A H84C 109.5 . .
C79 Si2B N2 109.3(2) . .
C79 Si2B C84B 108.1(7) . .
N2 Si2B C84B 111.7(6) . .
C79 Si2B C80B 104.9(3) . .
N2 Si2B C80B 114.2(3) . .
C84B Si2B C80B 108.2(7) . .
C79 Si2B C81B 99.9(3) . .
N2 Si2B C81B 85.0(3) . .
C84B Si2B C81B 139.3(7) . .
C80B Si2B C81B 34.2(4) . .
C81B C80B C82B 142.8(9) . .
C81B C80B C83B 88.7(8) . .
C82B C80B C83B 108.7(8) . .
C81B C80B Si2B 93.0(7) . .
C82B C80B Si2B 110.6(6) . .
C83B C80B Si2B 109.4(6) . .
C80B C81B C83B 49.5(6) . .
C80B C81B Si2B 52.8(6) . .
C83B C81B Si2B 78.9(5) . .
C80B C81B H81D 109.5 . .
C83B C81B H81D 60.4 . .
Si2B C81B H81D 110.8 . .
C80B C81B H81E 109.5 . .
C83B C81B H81E 130.8 . .
Si2B C81B H81E 59.3 . .
H81D C81B H81E 109.5 . .
C80B C81B H81F 109.5 . .
C83B C81B H81F 119.3 . .
Si2B C81B H81F 139.6 . .
H81D C81B H81F 109.5 . .
H81E C81B H81F 109.5 . .
C80B C82B H82D 109.5 . .
C80B C82B H82E 109.5 . .
H82D C82B H82E 109.5 . .
C80B C82B H82F 109.5 . .
H82D C82B H82F 109.5 . .
H82E C82B H82F 109.5 . .
C80B C83B C81B 41.9(5) . .
C80B C83B H83D 109.5 . .
C81B C83B H83D 151.0 . .
C80B C83B H83E 109.5 . .
C81B C83B H83E 83.2 . .
H83D C83B H83E 109.5 . .
C80B C83B H83F 109.5 . .
C81B C83B H83F 89.4 . .
H83D C83B H83F 109.5 . .
H83E C83B H83F 109.5 . .
Si2B C84B H84D 109.5 . .
Si2B C84B H84E 109.5 . .
H84D C84B H84E 109.5 . .
Si2B C84B H84F 109.5 . .
H84D C84B H84F 109.5 . .
H84E C84B H84F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Y1 O2 2.084(2) .
Y1 N1 2.259(3) .
Y1 N2 2.268(3) .
Y1 O1 2.393(2) .
Y1 N5 2.508(3) .
Y1 C63 2.936(3) .
Y1 C68 2.968(3) .
Y1 Fe1 3.4499(6) .
Y2 O4 2.094(2) .
Y2 N4 2.253(3) .
Y2 N3 2.266(3) .
Y2 O3 2.392(2) .
Y2 N6 2.499(3) .
Y2 C85 2.969(3) .
Y2 C90 2.980(3) .
Y2 Fe2 3.5010(6) .
Fe1 C65 2.032(3) .
Fe1 C66 2.039(3) .
Fe1 C71 2.041(3) .
Fe1 C70 2.042(3) .
Fe1 C64 2.049(3) .
Fe1 C72 2.068(3) .
Fe1 C69 2.069(3) .
Fe1 C67 2.079(3) .
Fe1 C68 2.134(3) .
Fe1 C63 2.146(3) .
Fe2 C88 2.034(3) .
Fe2 C93 2.038(3) .
Fe2 C87 2.040(3) .
Fe2 C92 2.044(3) .
Fe2 C86 2.052(3) .
Fe2 C91 2.059(3) .
Fe2 C94 2.063(3) .
Fe2 C89 2.080(3) .
Fe2 C90 2.124(3) .
Fe2 C85 2.148(3) .
Si1 N1 1.719(3) .
Si1 C73 1.873(3) .
Si1 C74 1.884(3) .
Si1 C75 1.904(3) .
Si3 N3 1.712(3) .
Si3 C95 1.873(3) .
Si3 C96 1.878(3) .
Si3 C97 1.908(3) .
Si4 N4 1.712(3) .
Si4 C101 1.878(3) .
Si4 C102 1.890(4) .
Si4 C103 1.908(3) .
N1 C63 1.403(4) .
N2 C68 1.413(4) .
N2 Si2A 1.650(4) .
N2 Si2B 1.805(4) .
N3 C85 1.399(4) .
N4 C90 1.412(4) .
N5 C1 1.347(4) .
N5 C5 1.354(4) .
N6 C32 1.348(4) .
N6 C36 1.356(4) .
O1 C22 1.230(4) .
O2 C6 1.414(4) .
O3 C53 1.228(4) .
O4 C43 1.412(4) .
C1 C2 1.383(5) .
C1 H1A 0.9500 .
C2 C3 1.370(5) .
C2 H2A 0.9500 .
C3 C4 1.379(5) .
C3 H3A 0.9500 .
C4 C5 1.388(4) .
C4 H4A 0.9500 .
C5 C16 1.500(4) .
C6 C21 1.553(4) .
C6 C7 1.557(4) .
C6 C14 1.563(4) .
C7 C8 1.528(4) .
C7 C12 1.538(4) .
C7 H7A 1.0000 .
C8 C9 1.540(5) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.527(5) .
C9 C13 1.528(5) .
C9 H9A 1.0000 .
C10 C11 1.545(5) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C12 1.529(5) .
C11 C15 1.529(5) .
C11 H11A 1.0000 .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C14 1.536(4) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C15 1.552(4) .
C14 H14A 1.0000 .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C21 1.408(4) .
C16 C17 1.408(4) .
C17 C18 1.379(5) .
C17 H17A 0.9500 .
C18 C19 1.380(5) .
C18 H18A 0.9500 .
C19 C20 1.388(4) .
C19 H19A 0.9500 .
C20 C21 1.393(4) .
C20 H20A 0.9500 .
C22 C29 1.498(4) .
C22 C23 1.504(5) .
C23 C24 1.542(4) .
C23 C31 1.547(5) .
C23 H23A 1.0000 .
C24 C25 1.537(5) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C30 1.528(5) .
C25 C26 1.536(5) .
C25 H25A 1.0000 .
C26 C27 1.528(5) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 C28 1.526(5) .
C27 C31 1.542(5) .
C27 H27A 1.0000 .
C28 C29 1.551(5) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C30 1.542(4) .
C29 H29A 1.0000 .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 C33 1.373(5) .
C32 H32A 0.9500 .
C33 C34 1.387(5) .
C33 H33A 0.9500 .
C34 C35 1.364(5) .
C34 H34A 0.9500 .
C35 C36 1.396(4) .
C35 H35A 0.9500 .
C36 C37 1.496(4) .
C37 C38 1.402(4) .
C37 C42 1.408(4) .
C38 C39 1.381(5) .
C38 H38A 0.9500 .
C39 C40 1.377(5) .
C39 H39A 0.9500 .
C40 C41 1.387(5) .
C40 H40A 0.9500 .
C41 C42 1.406(4) .
C41 H41A 0.9500 .
C42 C43 1.541(4) .
C43 C50 1.563(4) .
C43 C44 1.575(4) .
C44 C52 1.525(4) .
C44 C45 1.540(4) .
C44 H44A 1.0000 .
C45 C46 1.527(4) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 C47 1.530(5) .
C46 C51 1.538(5) .
C46 H46A 1.0000 .
C47 C48 1.539(5) .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C48 C49 1.525(5) .
C48 C52 1.528(4) .
C48 H48A 1.0000 .
C49 C50 1.537(4) .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C50 C51 1.544(4) .
C50 H50A 1.0000 .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C53 C54 1.500(4) .
C53 C60 1.507(4) .
C54 C55 1.546(5) .
C54 C62 1.550(4) .
C54 H54A 1.0000 .
C55 C56 1.536(5) .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C56 C61 1.527(5) .
C56 C57 1.531(5) .
C56 H56A 1.0000 .
C57 C58 1.535(5) .
C57 H57A 0.9900 .
C57 H57B 0.9900 .
C58 C59 1.528(5) .
C58 C62 1.534(5) .
C58 H58A 1.0000 .
C59 C60 1.542(4) .
C59 H59A 0.9900 .
C59 H59B 0.9900 .
C60 C61 1.545(4) .
C60 H60A 1.0000 .
C61 H61A 0.9900 .
C61 H61B 0.9900 .
C62 H62A 0.9900 .
C62 H62B 0.9900 .
C63 C64 1.436(4) .
C63 C67 1.438(4) .
C64 C65 1.421(4) .
C64 H64A 1.0000 .
C65 C66 1.411(5) .
C65 H65A 1.0000 .
C66 C67 1.425(5) .
C66 H66A 1.0000 .
C67 H67A 1.0000 .
C68 C69 1.434(4) .
C68 C72 1.440(4) .
C69 C70 1.423(4) .
C69 H69A 1.0000 .
C70 C71 1.425(5) .
C70 H70A 1.0000 .
C71 C72 1.422(5) .
C71 H71A 1.0000 .
C72 H72A 1.0000 .
C73 H73A 0.9800 .
C73 H73B 0.9800 .
C73 H73C 0.9800 .
C74 H74A 0.9800 .
C74 H74B 0.9800 .
C74 H74C 0.9800 .
C75 C76 1.519(5) .
C75 C78 1.535(5) .
C75 C77 1.540(5) .
C76 H76A 0.9800 .
C76 H76B 0.9800 .
C76 H76C 0.9800 .
C77 H77A 0.9800 .
C77 H77B 0.9800 .
C77 H77C 0.9800 .
C78 H78A 0.9800 .
C78 H78B 0.9800 .
C78 H78C 0.9800 .
C85 C89 1.442(4) .
C85 C86 1.450(4) .
C86 C87 1.417(4) .
C86 H86A 1.0000 .
C87 C88 1.420(5) .
C87 H87A 1.0000 .
C88 C89 1.426(5) .
C88 H88A 1.0000 .
C89 H89A 1.0000 .
C90 C91 1.433(4) .
C90 C94 1.452(4) .
C91 C92 1.423(4) .
C91 H91A 1.0000 .
C92 C93 1.426(4) .
C92 H92A 1.0000 .
C93 C94 1.428(4) .
C93 H93A 1.0000 .
C94 H94A 1.0000 .
C95 H95A 0.9800 .
C95 H95B 0.9800 .
C95 H95C 0.9800 .
C96 H96A 0.9800 .
C96 H96B 0.9800 .
C96 H96C 0.9800 .
C97 C98 1.526(5) .
C97 C100 1.530(5) .
C97 C99 1.540(5) .
C98 H98A 0.9800 .
C98 H98B 0.9800 .
C98 H98C 0.9800 .
C99 H99A 0.9800 .
C99 H99B 0.9800 .
C99 H99C 0.9800 .
C100 H10C 0.9800 .
C100 H10D 0.9800 .
C100 H10E 0.9800 .
C101 H10F 0.9800 .
C101 H10G 0.9800 .
C101 H10H 0.9800 .
C102 H10I 0.9800 .
C102 H10J 0.9800 .
C102 H10K 0.9800 .
C103 C105 1.530(4) .
C103 C104 1.534(5) .
C103 C106 1.552(5) .
C104 H10L 0.9800 .
C104 H10M 0.9800 .
C104 H10N 0.9800 .
C105 H10O 0.9800 .
C105 H10P 0.9800 .
C105 H10Q 0.9800 .
C106 H10R 0.9800 .
C106 H10S 0.9800 .
C106 H10T 0.9800 .
C1S C2S 1.460(15) .
C1S C5S 1.789(11) .
C1S H1SA 0.9900 .
C1S H1SB 0.9900 .
C2S C3S 1.525(19) 1_565
C2S H2SA 0.9900 .
C2S H2SB 0.9900 .
C5S H5SA 0.9800 .
C5S H5SB 0.9800 .
C5S H5SC 0.9800 .
C6S C3S 1.72(2) .
C6S H6SA 0.9800 .
C6S H6SB 0.9800 .
C6S H6SC 0.9800 .
C3S C2S 1.525(19) 1_545
C3S H3SA 0.9900 .
C3S H3SB 0.9900 .
C7S C9S 1.532(15) .
C7S C8S 1.569(11) .
C7S H7SA 0.9900 .
C7S H7SB 0.9900 .
C8S C10S 1.540(11) .
C8S H8SA 0.9900 .
C8S H8SB 0.9900 .
C9S C11S 1.629(16) .
C9S H9SA 0.9900 .
C9S H9SB 0.9900 .
C10S H1SC 0.9800 .
C10S H1SD 0.9800 .
C10S H1SE 0.9800 .
C11S H1SF 0.9800 .
C11S H1SG 0.9800 .
C11S H1SH 0.9800 .
C79 Si2B 1.745(5) .
C79 Si2A 1.987(4) .
C79 H79A 0.9800 .
C79 H79B 0.9800 .
C79 H79C 0.9800 .
Si2A C80A 1.920(7) .
Si2A C84A 2.204(9) .
C80A C81A 1.499(18) .
C80A C83A 1.532(8) .
C80A C82A 1.550(9) .
C81A H81A 0.9800 .
C81A H81B 0.9800 .
C81A H81C 0.9800 .
C82A H82A 0.9800 .
C82A H82B 0.9800 .
C82A H82C 0.9800 .
C83A H83A 0.9800 .
C83A H83B 0.9800 .
C83A H83C 0.9800 .
C84A H84A 0.9800 .
C84A H84B 0.9800 .
C84A H84C 0.9800 .
Si2B C84B 1.908(18) .
Si2B C80B 1.921(9) .
Si2B C81B 2.409(13) .
C80B C81B 1.358(15) .
C80B C82B 1.537(11) .
C80B C83B 1.546(12) .
C81B C83B 2.033(17) .
C81B H81D 0.9800 .
C81B H81E 0.9800 .
C81B H81F 0.9800 .
C82B H82D 0.9800 .
C82B H82E 0.9800 .
C82B H82F 0.9800 .
C83B H83D 0.9800 .
C83B H83E 0.9800 .
C83B H83F 0.9800 .
C84B H84D 0.9800 .
C84B H84E 0.9800 .
C84B H84F 0.9800 .
