#------------------------------------------------------------------------------
#$Date: 2024-04-04 03:53:09 +0300 (Thu, 04 Apr 2024) $
#$Revision: 290773 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/13/1571363.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_1571363
loop_
_publ_author_name
'Bhutto, Samuel M.'
'Hooper, Reagan X.'
'McWilliams, Sean F.'
'Mercado, Brandon Q.'
'Holland, Patrick L.'
_publ_section_title
;
 Iron(iv) alkyl complexes: electronic structure contributions to Fe-C bond
 homolysis and migration reactions that form N-C bonds from N₂.
;
_journal_issue                   10
_journal_name_full               'Chemical science'
_journal_page_first              3485
_journal_page_last               3494
_journal_paper_doi               10.1039/d3sc05939a
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C33 H52 Fe N2 Si, C20 H40 K O8, C4 H8 O'
_chemical_formula_sum            'C57 H100 Fe K N2 O9 Si'
_chemical_formula_weight         1080.42
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     SHELXT
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-12-13 deposited with the CCDC.	2024-02-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.199(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.2280(7)
_cell_length_b                   19.8535(4)
_cell_length_c                   27.1355(9)
_cell_measurement_reflns_used    61210
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      26.6630
_cell_measurement_theta_min      2.7650
_cell_volume                     11905.5(7)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB-2014/2 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 6.8
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Mercury275R CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0713
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            189898
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.740
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.396
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_description       Plate
_exptl_crystal_F_000             4696
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.967
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1305
_refine_ls_number_reflns         24308
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_gt           0.0725
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0846P)²+12.0001P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1680
_refine_ls_wR_factor_ref         0.1809
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20016
_reflns_number_total             24308
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc05939a2.cif
_cod_data_source_block           mini-21065
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1571363
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.925
_shelx_estimated_absorpt_t_max   0.961
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.34576(2) 0.55335(2) 0.20981(2) 0.02525(10) Uani 1 1 d . . . . .
Si14 Si 0.46033(4) 0.60624(5) 0.32246(4) 0.0353(2) Uani 1 1 d . . . . .
N11 N 0.25951(11) 0.56126(12) 0.17422(10) 0.0268(5) Uani 1 1 d . . . . .
N21 N 0.35871(10) 0.51188(11) 0.15190(9) 0.0258(5) Uani 1 1 d . . . . .
C11 C 0.16033(14) 0.55559(17) 0.09714(13) 0.0355(7) Uani 1 1 d . . . . .
H11A H 0.1425 0.5331 0.1193 0.053 Uiso 1 1 calc R U . . .
H11B H 0.1434 0.5363 0.0607 0.053 Uiso 1 1 calc R U . . .
H11C H 0.1511 0.6038 0.0951 0.053 Uiso 1 1 calc R U . . .
C21 C 0.22728(13) 0.54575(14) 0.12202(11) 0.0276(6) Uani 1 1 d . . . . .
C31 C 0.25384(13) 0.51842(14) 0.08988(11) 0.0278(6) Uani 1 1 d . . . . .
H31 H 0.2271 0.5117 0.0531 0.033 Uiso 1 1 calc R U . . .
C41 C 0.31346(13) 0.49938(14) 0.10324(11) 0.0278(6) Uani 1 1 d . . . . .
C51 C 0.32665(15) 0.46169(17) 0.06180(12) 0.0378(7) Uani 1 1 d . . . . .
H51A H 0.3607 0.4829 0.0572 0.057 Uiso 1 1 calc R U . . .
H51B H 0.2909 0.4624 0.0274 0.057 Uiso 1 1 calc R U . . .
H51C H 0.3370 0.4150 0.0736 0.057 Uiso 1 1 calc R U . . .
C12 C 0.22932(12) 0.57807(15) 0.20736(11) 0.0272(6) Uani 1 1 d . . . . .
C22 C 0.22386(13) 0.52955(15) 0.24230(12) 0.0304(6) Uani 1 1 d . . . . .
C32 C 0.19675(13) 0.54756(16) 0.27618(12) 0.0332(7) Uani 1 1 d . . . . .
H32 H 0.1924 0.5147 0.2998 0.040 Uiso 1 1 calc R U . . .
C42 C 0.17605(14) 0.61124(17) 0.27667(12) 0.0356(7) Uani 1 1 d . . . . .
H42 H 0.1567 0.6223 0.2998 0.043 Uiso 1 1 calc R U . . .
C52 C 0.18324(14) 0.65882(16) 0.24373(12) 0.0345(7) Uani 1 1 d . . . . .
H52 H 0.1698 0.7035 0.2450 0.041 Uiso 1 1 calc R U . . .
C62 C 0.20951(13) 0.64391(15) 0.20865(12) 0.0315(6) Uani 1 1 d . . . . .
C72 C 0.24918(14) 0.46020(15) 0.24412(12) 0.0324(6) Uani 1 1 d . . . . .
H72 H 0.2882 0.4657 0.2401 0.039 Uiso 1 1 calc R U . . .
C92 C 0.26402(17) 0.42438(17) 0.29691(13) 0.0413(8) Uani 1 1 d . . . . .
H92A H 0.2893 0.4535 0.3268 0.062 Uiso 1 1 calc R U . . .
H92B H 0.2859 0.3827 0.2976 0.062 Uiso 1 1 calc R U . . .
H92C H 0.2265 0.4136 0.3007 0.062 Uiso 1 1 calc R U . . .
C82 C 0.20889(16) 0.41646(16) 0.19757(13) 0.0390(7) Uani 1 1 d . . . . .
H82A H 0.1695 0.4108 0.1993 0.059 Uiso 1 1 calc R U . . .
H82B H 0.2278 0.3723 0.2000 0.059 Uiso 1 1 calc R U . . .
H82C H 0.2032 0.4380 0.1633 0.059 Uiso 1 1 calc R U . . .
C102 C 0.22072(15) 0.69863(15) 0.17593(13) 0.0360(7) Uani 1 1 d . . . . .
H102 H 0.2318 0.6769 0.1479 0.043 Uiso 1 1 calc R U . . .
C112 C 0.27395(16) 0.74077(17) 0.21203(15) 0.0437(8) Uani 1 1 d . . . . .
H11D H 0.2643 0.7624 0.2400 0.065 Uiso 1 1 calc R U . . .
H11E H 0.2825 0.7754 0.1904 0.065 Uiso 1 1 calc R U . . .
H11F H 0.3095 0.7118 0.2291 0.065 Uiso 1 1 calc R U . . .
C122 C 0.16535(16) 0.74241(18) 0.14696(14) 0.0446(8) Uani 1 1 d . . . . .
H12A H 0.1314 0.7141 0.1241 0.067 Uiso 1 1 calc R U . . .
H12B H 0.1742 0.7755 0.1244 0.067 Uiso 1 1 calc R U . . .
H12C H 0.1547 0.7659 0.1736 0.067 Uiso 1 1 calc R U . . .
C13 C 0.41409(13) 0.47753(15) 0.16529(11) 0.0300(6) Uani 1 1 d . . . . .
C23 C 0.41865(15) 0.41075(15) 0.18369(12) 0.0339(7) Uani 1 1 d . . . . .
C33 C 0.47297(16) 0.37806(18) 0.19841(14) 0.0439(8) Uani 1 1 d . . . . .
H33 H 0.4767 0.3328 0.2108 0.053 Uiso 1 1 calc R U . . .
C43 C 0.52148(17) 0.4092(2) 0.19556(14) 0.0508(10) Uani 1 1 d . . . . .
H43 H 0.5585 0.3854 0.2055 0.061 Uiso 1 1 calc R U . . .
C53 C 0.51735(15) 0.47473(19) 0.17837(14) 0.0441(8) Uani 1 1 d . . . . .
H53 H 0.5518 0.4962 0.1771 0.053 Uiso 1 1 calc R U . . .
C63 C 0.46373(14) 0.50972(17) 0.16286(12) 0.0356(7) Uani 1 1 d . . . . .
C73 C 0.36743(16) 0.37601(16) 0.19069(13) 0.0391(7) Uani 1 1 d . . . . .
H73 H 0.3320 0.4074 0.1776 0.047 Uiso 1 1 calc R U . . .
C93 C 0.38351(18) 0.36220(18) 0.24953(14) 0.0467(8) Uani 1 1 d . . . . .
H93A H 0.4169 0.3298 0.2631 0.070 Uiso 1 1 calc R U . . .
H93B H 0.3482 0.3435 0.2537 0.070 Uiso 1 1 calc R U . . .
H93C H 0.3958 0.4043 0.2700 0.070 Uiso 1 1 calc R U . . .
C83 C 0.3480(2) 0.3118(2) 0.15836(16) 0.0598(11) Uani 1 1 d . . . . .
H83A H 0.3354 0.3219 0.1199 0.090 Uiso 1 1 calc R U . . .
H83B H 0.3140 0.2919 0.1640 0.090 Uiso 1 1 calc R U . . .
H83C H 0.3819 0.2800 0.1702 0.090 Uiso 1 1 calc R U . . .
C103 C 0.45912(15) 0.58099(19) 0.14304(16) 0.0466(9) Uani 1 1 d . . . . .
H103 H 0.4200 0.5993 0.1415 0.056 Uiso 1 1 calc R U . . .
C123 C 0.5077(2) 0.6260(2) 0.17942(18) 0.0669(12) Uani 1 1 d . . . . .
H12D H 0.5089 0.6240 0.2159 0.100 Uiso 1 1 calc R U . . .
H12E H 0.4996 0.6723 0.1659 0.100 Uiso 1 1 calc R U . . .
H12F H 0.5468 0.6113 0.1804 0.100 Uiso 1 1 calc R U . . .
C113 C 0.4563(3) 0.5850(3) 0.08740(19) 0.106(2) Uani 1 1 d . . . . .
H11G H 0.4954 0.5717 0.0878 0.159 Uiso 1 1 calc R U . . .
H11H H 0.4470 0.6313 0.0741 0.159 Uiso 1 1 calc R U . . .
H11I H 0.4247 0.5547 0.0636 0.159 Uiso 1 1 calc R U . . .
C14 C 0.38496(14) 0.57154(16) 0.28984(12) 0.0336(7) Uani 1 1 d . . . . .
H14A H 0.3577 0.6023 0.2980 0.040 Uiso 1 1 calc R U . . .
H14B H 0.3851 0.5284 0.3081 0.040 Uiso 1 1 calc R U . . .
C34 C 0.51705(15) 0.5496(2) 0.31470(14) 0.0459(8) Uani 1 1 d . . . . .
H34A H 0.5221 0.5094 0.3371 0.069 Uiso 1 1 calc R U . . .
H34B H 0.5559 0.5732 0.3262 0.069 Uiso 1 1 calc R U . . .
H34C H 0.5032 0.5363 0.2767 0.069 Uiso 1 1 calc R U . . .
C24 C 0.4645(2) 0.6910(2) 0.29532(18) 0.0603(11) Uani 1 1 d . . . . .
H24A H 0.4535 0.6877 0.2564 0.090 Uiso 1 1 calc R U . . .
H24B H 0.5058 0.7085 0.3134 0.090 Uiso 1 1 calc R U . . .
H24C H 0.4363 0.7214 0.3018 0.090 Uiso 1 1 calc R U . . .
C44 C 0.48518(17) 0.6182(2) 0.39678(14) 0.0569(10) Uani 1 1 d . . . . .
H44A H 0.4580 0.6501 0.4033 0.085 Uiso 1 1 calc R U . . .
H44B H 0.5266 0.6359 0.4124 0.085 Uiso 1 1 calc R U . . .
H44C H 0.4840 0.5748 0.4136 0.085 Uiso 1 1 calc R U . . .
Fe2 Fe 0.85742(2) 0.54202(2) 0.22308(2) 0.02592(11) Uani 1 1 d . . . . .
Si Si 0.96219(4) 0.60072(5) 0.34128(4) 0.0377(2) Uani 1 1 d . . . . .
N15 N 0.77205(10) 0.54684(12) 0.17918(9) 0.0261(5) Uani 1 1 d . . . . .
N25 N 0.88110(10) 0.50367(12) 0.17022(9) 0.0261(5) Uani 1 1 d . . . . .
C55 C 0.86401(16) 0.45891(19) 0.08056(13) 0.0443(8) Uani 1 1 d . . . . .
H55A H 0.8926 0.4896 0.0750 0.066 Uiso 1 1 calc R U . . .
H55B H 0.8297 0.4505 0.0459 0.066 Uiso 1 1 calc R U . . .
H55C H 0.8844 0.4162 0.0954 0.066 Uiso 1 1 calc R U . . .
C45 C 0.84162(13) 0.48997(14) 0.11921(11) 0.0275(6) Uani 1 1 d . . . . .
C35 C 0.78063(13) 0.50387(14) 0.10023(11) 0.0278(6) Uani 1 1 d . . . . .
H35 H 0.7582 0.4952 0.0628 0.033 Uiso 1 1 calc R U . . .
C25 C 0.74676(13) 0.52853(14) 0.12690(11) 0.0282(6) Uani 1 1 d . . . . .
C15 C 0.67940(14) 0.53343(18) 0.09582(13) 0.0402(8) Uani 1 1 d . . . . .
H15A H 0.6593 0.5038 0.1122 0.060 Uiso 1 1 calc R U . . .
H15B H 0.6685 0.5197 0.0583 0.060 Uiso 1 1 calc R U . . .
H15C H 0.6664 0.5800 0.0966 0.060 Uiso 1 1 calc R U . . .
C16 C 0.73390(13) 0.56143(15) 0.20557(11) 0.0282(6) Uani 1 1 d . . . . .
C26 C 0.71721(15) 0.51040(16) 0.23174(13) 0.0363(7) Uani 1 1 d . . . . .
C36 C 0.68211(15) 0.52546(17) 0.25924(14) 0.0406(8) Uani 1 1 d . . . . .
H36 H 0.6709 0.4905 0.2772 0.049 Uiso 1 1 calc R U . . .
C46 C 0.66325(15) 0.58936(18) 0.26122(13) 0.0392(7) Uani 1 1 d . . . . .
H46 H 0.6389 0.5989 0.2803 0.047 Uiso 1 1 calc R U . . .
C56 C 0.67944(14) 0.63980(17) 0.23562(13) 0.0376(7) Uani 1 1 d . . . . .
H56 H 0.6664 0.6846 0.2373 0.045 Uiso 1 1 calc R U . . .
C66 C 0.71429(13) 0.62684(15) 0.20749(12) 0.0313(6) Uani 1 1 d . . . . .
C76 C 0.73575(19) 0.43867(18) 0.22979(17) 0.0514(10) Uani 1 1 d . . . . .
H76 H 0.7587 0.4364 0.2065 0.062 Uiso 1 1 calc R U . . .
C96 C 0.77603(17) 0.41334(19) 0.28537(19) 0.0616(12) Uani 1 1 d . . . . .
H96A H 0.8115 0.4427 0.3013 0.092 Uiso 1 1 calc R U . . .
H96B H 0.7892 0.3673 0.2827 0.092 Uiso 1 1 calc R U . . .
H96C H 0.7536 0.4135 0.3083 0.092 Uiso 1 1 calc R U . . .
C86 C 0.6800(2) 0.3930(2) 0.20520(17) 0.0623(11) Uani 1 1 d . . . . .
H86A H 0.6580 0.3932 0.2285 0.093 Uiso 1 1 calc R U . . .
H86B H 0.6929 0.3470 0.2022 0.093 Uiso 1 1 calc R U . . .
H86C H 0.6535 0.4097 0.1693 0.093 Uiso 1 1 calc R U . . .
C106 C 0.73229(15) 0.68339(15) 0.18091(13) 0.0352(7) Uani 1 1 d . . . . .
H106 H 0.7516 0.6634 0.1580 0.042 Uiso 1 1 calc R U . . .
C126 C 0.77885(17) 0.72794(17) 0.22292(15) 0.0440(8) Uani 1 1 d . . . . .
H12G H 0.7613 0.7475 0.2464 0.066 Uiso 1 1 calc R U . . .
H12H H 0.7909 0.7641 0.2048 0.066 Uiso 1 1 calc R U . . .
H12I H 0.8144 0.7010 0.2447 0.066 Uiso 1 1 calc R U . . .
C116 C 0.67850(18) 0.7249(2) 0.14449(15) 0.0533(10) Uani 1 1 d . . . . .
H11J H 0.6498 0.6959 0.1164 0.080 Uiso 1 1 calc R U . . .
H11K H 0.6924 0.7608 0.1275 0.080 Uiso 1 1 calc R U . . .
H11L H 0.6585 0.7447 0.1660 0.080 Uiso 1 1 calc R U . . .
C17 C 0.94004(13) 0.47648(15) 0.18756(11) 0.0292(6) Uani 1 1 d . . . . .
C27 C 0.95115(14) 0.41226(15) 0.21069(12) 0.0317(6) Uani 1 1 d . . . . .
C37 C 1.00827(15) 0.38505(17) 0.22684(13) 0.0376(7) Uani 1 1 d . . . . .
H37 H 1.0158 0.3408 0.2415 0.045 Uiso 1 1 calc R U . . .
C47 C 1.05418(15) 0.42059(18) 0.22211(13) 0.0395(8) Uani 1 1 d . . . . .
H47 H 1.0932 0.4011 0.2332 0.047 Uiso 1 1 calc R U . . .
C57 C 1.04352(14) 0.48440(18) 0.20136(13) 0.0374(7) Uani 1 1 d . . . . .
H57 H 1.0758 0.5094 0.1990 0.045 Uiso 1 1 calc R U . . .
C67 C 0.98687(14) 0.51328(16) 0.18370(12) 0.0325(6) Uani 1 1 d . . . . .
C77 C 0.90270(15) 0.37300(16) 0.21969(14) 0.0376(7) Uani 1 1 d . . . . .
H77 H 0.8698 0.4056 0.2160 0.045 Uiso 1 1 calc R U . . .
C97 C 0.9252(2) 0.3443(3) 0.27552(17) 0.0719(14) Uani 1 1 d . . . . .
H97A H 0.9556 0.3096 0.2799 0.108 Uiso 1 1 calc R U . . .
H97B H 0.8913 0.3242 0.2812 0.108 Uiso 1 1 calc R U . . .
H97C H 0.9433 0.3802 0.3020 0.108 Uiso 1 1 calc R U . . .
C87 C 0.8751(2) 0.3197(3) 0.1790(2) 0.0813(15) Uani 1 1 d . . . . .
H87A H 0.8596 0.3394 0.1427 0.122 Uiso 1 1 calc R U . . .
H87B H 0.8418 0.2986 0.1849 0.122 Uiso 1 1 calc R U . . .
H87C H 0.9057 0.2856 0.1823 0.122 Uiso 1 1 calc R U . . .
C107 C 0.97731(14) 0.58351(16) 0.16124(13) 0.0370(7) Uani 1 1 d . . . . .
H107 H 0.9333 0.5942 0.1483 0.044 Uiso 1 1 calc R U . . .
C117 C 1.01142(19) 0.6339(2) 0.20332(17) 0.0589(11) Uani 1 1 d . . . . .
H11M H 0.9979 0.6319 0.2328 0.088 Uiso 1 1 calc R U . . .
H11N H 1.0040 0.6791 0.1874 0.088 Uiso 1 1 calc R U . . .
H11O H 1.0548 0.6238 0.2175 0.088 Uiso 1 1 calc R U . . .
C127 C 0.9946(3) 0.5913(2) 0.1135(2) 0.0800(15) Uani 1 1 d . . . . .
H12J H 1.0385 0.5868 0.1261 0.120 Uiso 1 1 calc R U . . .
H12K H 0.9819 0.6357 0.0971 0.120 Uiso 1 1 calc R U . . .
H12L H 0.9744 0.5563 0.0867 0.120 Uiso 1 1 calc R U . . .
C68 C 0.89194(15) 0.55663(18) 0.30363(12) 0.0398(8) Uani 1 1 d . . . . .
H68A H 0.8603 0.5803 0.3112 0.048 Uiso 1 1 calc R U . . .
H68B H 0.8963 0.5114 0.3202 0.048 Uiso 1 1 calc R U . . .
C69 C 0.97953(18) 0.6060(2) 0.41516(14) 0.0570(11) Uani 1 1 d . . . . .
H69A H 0.9460 0.6283 0.4200 0.086 Uiso 1 1 calc R U . . .
H69B H 1.0168 0.6320 0.4337 0.086 Uiso 1 1 calc R U . . .
H69C H 0.9849 0.5605 0.4304 0.086 Uiso 1 1 calc R U . . .
C64 C 0.95937(17) 0.68901(19) 0.31822(17) 0.0541(10) Uani 1 1 d . . . . .
H64A H 0.9483 0.6897 0.2792 0.081 Uiso 1 1 calc R U . . .
H64B H 0.9992 0.7100 0.3371 0.081 Uiso 1 1 calc R U . . .
H64C H 0.9291 0.7141 0.3262 0.081 Uiso 1 1 calc R U . . .
C71 C 1.02768(15) 0.5564(2) 0.33674(14) 0.0460(8) Uani 1 1 d . . . . .
H71A H 1.0354 0.5143 0.3573 0.069 Uiso 1 1 calc R U . . .
H71B H 1.0636 0.5852 0.3517 0.069 Uiso 1 1 calc R U . . .
H71C H 1.0185 0.5464 0.2988 0.069 Uiso 1 1 calc R U . . .
K10 K 0.65108(3) 0.31823(3) 0.47335(3) 0.02948(14) Uani 1 1 d . . . . .
O10 O 0.65914(10) 0.18600(10) 0.44845(9) 0.0348(5) Uani 1 1 d . . . . .
O20 O 0.68502(10) 0.22099(10) 0.55480(9) 0.0345(5) Uani 1 1 d . . . . .
O30 O 0.65838(10) 0.35169(10) 0.57493(8) 0.0344(5) Uani 1 1 d . . . . .
O40 O 0.66614(9) 0.45094(10) 0.50651(8) 0.0328(5) Uani 1 1 d . . . . .
O50 O 0.63134(9) 0.41691(10) 0.39708(8) 0.0325(5) Uani 1 1 d . . . . .
O60 O 0.65192(9) 0.28591(11) 0.37221(8) 0.0347(5) Uani 1 1 d . . . . .
O70 O 0.53122(11) 0.33435(14) 0.43573(10) 0.0488(6) Uani 1 1 d . . . . .
O80 O 0.77045(10) 0.33583(12) 0.50102(10) 0.0419(5) Uani 1 1 d . . . . .
C10 C 0.69321(16) 0.14413(16) 0.49213(14) 0.0395(7) Uani 1 1 d . . . . .
H10A H 0.7367 0.1554 0.5053 0.047 Uiso 1 1 calc R U . . .
H10B H 0.6877 0.0964 0.4805 0.047 Uiso 1 1 calc R U . . .
C20 C 0.67241(17) 0.15437(16) 0.53578(15) 0.0427(8) Uani 1 1 d . . . . .
H20A H 0.6284 0.1458 0.5219 0.051 Uiso 1 1 calc R U . . .
H20B H 0.6934 0.1225 0.5657 0.051 Uiso 1 1 calc R U . . .
C30 C 0.66226(16) 0.23587(17) 0.59379(13) 0.0395(7) Uani 1 1 d . . . . .
H30A H 0.6764 0.2017 0.6229 0.047 Uiso 1 1 calc R U . . .
H30B H 0.6175 0.2351 0.5769 0.047 Uiso 1 1 calc R U . . .
C40 C 0.68384(16) 0.30339(17) 0.61652(13) 0.0389(7) Uani 1 1 d . . . . .
H40A H 0.6714 0.3130 0.6463 0.047 Uiso 1 1 calc R U . . .
H40B H 0.7286 0.3052 0.6311 0.047 Uiso 1 1 calc R U . . .
C50 C 0.67863(16) 0.41728(16) 0.59364(14) 0.0406(8) Uani 1 1 d . . . . .
H50A H 0.7231 0.4201 0.6059 0.049 Uiso 1 1 calc R U . . .
H50B H 0.6685 0.4286 0.6245 0.049 Uiso 1 1 calc R U . . .
C60 C 0.64832(16) 0.46522(16) 0.54847(14) 0.0397(7) Uani 1 1 d . . . . .
H60A H 0.6038 0.4609 0.5352 0.048 Uiso 1 1 calc R U . . .
H60B H 0.6597 0.5120 0.5612 0.048 Uiso 1 1 calc R U . . .
C70 C 0.64246(16) 0.49771(16) 0.46385(14) 0.0416(8) Uani 1 1 d . . . . .
H70A H 0.6582 0.5433 0.4770 0.050 Uiso 1 1 calc R U . . .
H70B H 0.5978 0.4990 0.4501 0.050 Uiso 1 1 calc R U . . .
C80 C 0.66034(15) 0.47755(16) 0.41994(14) 0.0399(8) Uani 1 1 d . . . . .
H80A H 0.6487 0.5131 0.3919 0.048 Uiso 1 1 calc R U . . .
H80B H 0.7048 0.4716 0.4345 0.048 Uiso 1 1 calc R U . . .
C90 C 0.63850(16) 0.40028(18) 0.34976(13) 0.0407(8) Uani 1 1 d . . . . .
H90A H 0.6819 0.4023 0.3566 0.049 Uiso 1 1 calc R U . . .
H90B H 0.6162 0.4329 0.3208 0.049 Uiso 1 1 calc R U . . .
C100 C 0.61501(15) 0.33177(17) 0.33271(13) 0.0397(7) Uani 1 1 d . . . . .
H10C H 0.5727 0.3285 0.3290 0.048 Uiso 1 1 calc R U . . .
H10D H 0.6157 0.3212 0.2973 0.048 Uiso 1 1 calc R U . . .
C110 C 0.63356(15) 0.21859(17) 0.35882(13) 0.0401(7) Uani 1 1 d . . . . .
H11P H 0.6370 0.2061 0.3249 0.048 Uiso 1 1 calc R U . . .
H11Q H 0.5908 0.2133 0.3533 0.048 Uiso 1 1 calc R U . . .
C120 C 0.67239(15) 0.17417(16) 0.40308(13) 0.0366(7) Uani 1 1 d . . . . .
H12M H 0.6645 0.1264 0.3918 0.044 Uiso 1 1 calc R U . . .
H12N H 0.7156 0.1839 0.4122 0.044 Uiso 1 1 calc R U . . .
C160 C 0.50572(19) 0.3389(2) 0.47308(17) 0.0564(10) Uani 1 1 d . . . . .
H16A H 0.5375 0.3420 0.5103 0.068 Uiso 1 1 calc R U . . .
H16B H 0.4800 0.2992 0.4706 0.068 Uiso 1 1 calc R U . . .
C150 C 0.46864(19) 0.4018(2) 0.45819(16) 0.0580(10) Uani 1 1 d . . . . .
H15D H 0.4356 0.4002 0.4707 0.070 Uiso 1 1 calc R U . . .
H15E H 0.4939 0.4421 0.4736 0.070 Uiso 1 1 calc R U . . .
C140 C 0.44452(18) 0.4017(2) 0.39879(16) 0.0603(11) Uani 1 1 d . . . . .
H14C H 0.4431 0.4480 0.3848 0.072 Uiso 1 1 calc R U . . .
H14D H 0.4033 0.3823 0.3829 0.072 Uiso 1 1 calc R U . . .
C130 C 0.48753(18) 0.3592(2) 0.38599(15) 0.0594(11) Uani 1 1 d . . . . .
H13A H 0.4658 0.3213 0.3622 0.071 Uiso 1 1 calc R U . . .
H13B H 0.5074 0.3862 0.3673 0.071 Uiso 1 1 calc R U . . .
C170 C 0.80876(17) 0.31643(19) 0.55457(15) 0.0475(9) Uani 1 1 d . . . . .
H17A H 0.7888 0.2821 0.5681 0.057 Uiso 1 1 calc R U . . .
H17B H 0.8190 0.3558 0.5791 0.057 Uiso 1 1 calc R U . . .
C180 C 0.86427(18) 0.2882(3) 0.55145(17) 0.0721(14) Uani 1 1 d . . . . .
H18A H 0.8968 0.3224 0.5619 0.087 Uiso 1 1 calc R U . . .
H18B H 0.8792 0.2485 0.5754 0.087 Uiso 1 1 calc R U . . .
C190 C 0.8451(2) 0.2694(4) 0.4958(2) 0.105(2) Uani 1 1 d . . . . .
H19A H 0.8316 0.2219 0.4904 0.126 Uiso 1 1 calc R U . . .
H19B H 0.8788 0.2747 0.4844 0.126 Uiso 1 1 calc R U . . .
C200 C 0.79573(16) 0.31370(18) 0.46508(14) 0.0432(8) Uani 1 1 d . . . . .
H20C H 0.8106 0.3525 0.4511 0.052 Uiso 1 1 calc R U . . .
H20D H 0.7651 0.2894 0.4341 0.052 Uiso 1 1 calc R U . . .
K20 K 0.82121(3) 0.67206(3) 0.50749(3) 0.03318(15) Uani 1 1 d . . . . .
O90 O 0.81509(11) 0.63706(12) 0.40789(9) 0.0447(6) Uani 1 1 d . . . . .
O100 O 0.81210(10) 0.53784(10) 0.47833(9) 0.0348(5) Uani 1 1 d . . . . .
O110 O 0.85091(9) 0.57469(10) 0.58566(8) 0.0321(5) Uani 1 1 d . . . . .
O120 O 0.83439(9) 0.70805(10) 0.61139(8) 0.0339(5) Uani 1 1 d . . . . .
O130 O 0.82344(10) 0.80641(11) 0.53378(9) 0.0378(5) Uani 1 1 d . . . . .
O140 O 0.78954(12) 0.76939(12) 0.42716(10) 0.0475(6) Uani 1 1 d . . . . .
O150 O 0.70283(11) 0.66448(13) 0.48446(10) 0.0483(6) Uani 1 1 d . . . . .
O160 O 0.94074(13) 0.66542(15) 0.54900(14) 0.0725(9) Uani 1 1 d . . . . .
C210 C 0.79534(18) 0.57099(18) 0.39085(14) 0.0461(8) Uani 1 1 d . . . . .
H21A H 0.8034 0.5595 0.3589 0.055 Uiso 1 1 calc R U . . .
H21B H 0.7512 0.5675 0.3805 0.055 Uiso 1 1 calc R U . . .
C220 C 0.82767(18) 0.52412(19) 0.43509(15) 0.0475(9) Uani 1 1 d . . . . .
H22A H 0.8166 0.4772 0.4227 0.057 Uiso 1 1 calc R U . . .
H22B H 0.8719 0.5293 0.4467 0.057 Uiso 1 1 calc R U . . .
C230 C 0.83724(17) 0.49125(16) 0.52123(14) 0.0429(8) Uani 1 1 d . . . . .
H23A H 0.8817 0.4893 0.5333 0.051 Uiso 1 1 calc R U . . .
H23B H 0.8206 0.4457 0.5089 0.051 Uiso 1 1 calc R U . . .
C240 C 0.82235(16) 0.51282(16) 0.56631(13) 0.0392(7) Uani 1 1 d . . . . .
H24D H 0.7780 0.5177 0.5537 0.047 Uiso 1 1 calc R U . . .
H24E H 0.8366 0.4788 0.5955 0.047 Uiso 1 1 calc R U . . .
C250 C 0.84744(15) 0.59366(16) 0.63429(12) 0.0359(7) Uani 1 1 d . . . . .
H25A H 0.8705 0.5614 0.6633 0.043 Uiso 1 1 calc R U . . .
H25B H 0.8047 0.5931 0.6297 0.043 Uiso 1 1 calc R U . . .
C260 C 0.87271(15) 0.66188(16) 0.64926(13) 0.0378(7) Uani 1 1 d . . . . .
H26A H 0.8760 0.6733 0.6859 0.045 Uiso 1 1 calc R U . . .
H26B H 0.9137 0.6638 0.6496 0.045 Uiso 1 1 calc R U . . .
C270 C 0.85469(15) 0.77481(16) 0.62412(13) 0.0386(7) Uani 1 1 d . . . . .
H27A H 0.8968 0.7788 0.6273 0.046 Uiso 1 1 calc R U . . .
H27B H 0.8541 0.7878 0.6591 0.046 Uiso 1 1 calc R U . . .
C280 C 0.81460(15) 0.81970(16) 0.58096(14) 0.0399(7) Uani 1 1 d . . . . .
H28A H 0.7718 0.8114 0.5744 0.048 Uiso 1 1 calc R U . . .
H28B H 0.8243 0.8674 0.5918 0.048 Uiso 1 1 calc R U . . .
C290 C 0.78979(18) 0.84965(17) 0.49073(15) 0.0477(9) Uani 1 1 d . . . . .
H29A H 0.7987 0.8972 0.5023 0.057 Uiso 1 1 calc R U . . .
H29B H 0.7460 0.8418 0.4796 0.057 Uiso 1 1 calc R U . . .
C300 C 0.8060(2) 0.83642(17) 0.44512(16) 0.0519(9) Uani 1 1 d . . . . .
H30C H 0.7845 0.8683 0.4154 0.062 Uiso 1 1 calc R U . . .
H30D H 0.8501 0.8427 0.4565 0.062 Uiso 1 1 calc R U . . .
C310 C 0.8064(2) 0.7525(2) 0.38541(17) 0.0667(12) Uani 1 1 d . . . . .
H31A H 0.8509 0.7549 0.3985 0.080 Uiso 1 1 calc R U . . .
H31B H 0.7883 0.7850 0.3553 0.080 Uiso 1 1 calc R U . . .
C320 C 0.7854(2) 0.6839(2) 0.36610(15) 0.0595(11) Uani 1 1 d . . . . .
H32A H 0.7411 0.6809 0.3548 0.071 Uiso 1 1 calc R U . . .
H32B H 0.7943 0.6734 0.3344 0.071 Uiso 1 1 calc R U . . .
C330 C 0.68209(17) 0.68082(19) 0.52437(15) 0.0471(8) Uani 1 1 d . . . . .
H33A H 0.7166 0.6920 0.5588 0.057 Uiso 1 1 calc R U . . .
H33B H 0.6598 0.6424 0.5307 0.057 Uiso 1 1 calc R U . . .
C340 C 0.64113(19) 0.7405(2) 0.50383(18) 0.0613(11) Uani 1 1 d . . . . .
H34D H 0.6031 0.7336 0.5085 0.074 Uiso 1 1 calc R U . . .
H34E H 0.6611 0.7818 0.5234 0.074 Uiso 1 1 calc R U . . .
C350 C 0.6287(2) 0.7458(2) 0.44585(18) 0.0606(11) Uani 1 1 d . . . . .
H35A H 0.5845 0.7455 0.4234 0.073 Uiso 1 1 calc R U . . .
H35B H 0.6460 0.7879 0.4386 0.073 Uiso 1 1 calc R U . . .
C360 C 0.65782(18) 0.6864(2) 0.43422(16) 0.0550(10) Uani 1 1 d . . . . .
H36A H 0.6277 0.6503 0.4176 0.066 Uiso 1 1 calc R U . . .
H36B H 0.6764 0.6984 0.4090 0.066 Uiso 1 1 calc R U . . .
C370 C 0.98210(19) 0.6133(3) 0.56462(19) 0.0679(12) Uani 1 1 d . . . . .
H37A H 0.9716 0.5784 0.5361 0.081 Uiso 1 1 calc R U . . .
H37B H 0.9846 0.5922 0.5985 0.081 Uiso 1 1 calc R U . . .
C380 C 1.04270(19) 0.6499(3) 0.57301(19) 0.0850(18) Uani 1 1 d . . . . .
H38A H 1.0754 0.6389 0.6086 0.102 Uiso 1 1 calc R U . . .
H38B H 1.0560 0.6382 0.5441 0.102 Uiso 1 1 calc R U . . .
C390 C 1.0245(2) 0.7227(3) 0.5699(2) 0.0928(17) Uani 1 1 d . . . . .
H39A H 1.0299 0.7398 0.6059 0.111 Uiso 1 1 calc R U . . .
H39B H 1.0487 0.7508 0.5560 0.111 Uiso 1 1 calc R U . . .
C400 C 0.9621(2) 0.7232(3) 0.5334(3) 0.0862(16) Uani 1 1 d . . . . .
H40C H 0.9414 0.7641 0.5381 0.103 Uiso 1 1 calc R U . . .
H40D H 0.9570 0.7202 0.4954 0.103 Uiso 1 1 calc R U . . .
O170 O 0.50603(12) 0.19982(12) 0.54999(10) 0.0494(6) Uani 1 1 d . . . . .
C410 C 0.4897(3) 0.1592(2) 0.50430(18) 0.0897(19) Uani 1 1 d . . . . .
H41A H 0.5135 0.1715 0.4835 0.108 Uiso 1 1 calc R U . . .
H41B H 0.4462 0.1651 0.4807 0.108 Uiso 1 1 calc R U . . .
C420 C 0.5021(2) 0.0880(2) 0.52300(18) 0.0720(13) Uani 1 1 d . . . . .
H42A H 0.4641 0.0636 0.5164 0.086 Uiso 1 1 calc R U . . .
H42B H 0.5239 0.0640 0.5044 0.086 Uiso 1 1 calc R U . . .
C430 C 0.5402(2) 0.0939(2) 0.58163(17) 0.0593(11) Uani 1 1 d . . . . .
H43A H 0.5323 0.0564 0.6019 0.071 Uiso 1 1 calc R U . . .
H43B H 0.5838 0.0942 0.5890 0.071 Uiso 1 1 calc R U . . .
C440 C 0.52145(18) 0.15883(18) 0.59591(15) 0.0489(9) Uani 1 1 d . . . . .
H44D H 0.4862 0.1527 0.6051 0.059 Uiso 1 1 calc R U . . .
H44E H 0.5550 0.1792 0.6273 0.059 Uiso 1 1 calc R U . . .
O180 O 0.95016(15) 0.84354(16) 0.43597(16) 0.0817(10) Uani 1 1 d . . . . .
C480 C 0.96090(19) 0.9104(2) 0.4520(2) 0.0636(11) Uani 1 1 d . . . . .
H48A H 0.9393 0.9228 0.4747 0.076 Uiso 1 1 calc R U . . .
H48B H 0.9473 0.9406 0.4201 0.076 Uiso 1 1 calc R U . . .
C470 C 1.0274(2) 0.9156(3) 0.4834(2) 0.0832(16) Uani 1 1 d . . . . .
H47A H 1.0421 0.9616 0.4814 0.100 Uiso 1 1 calc R U . . .
H47B H 1.0392 0.9033 0.5217 0.100 Uiso 1 1 calc R U . . .
C460 C 1.0496(2) 0.8687(3) 0.4570(3) 0.104(2) Uani 1 1 d . . . . .
H46A H 1.0862 0.8461 0.4834 0.125 Uiso 1 1 calc R U . . .
H46B H 1.0601 0.8914 0.4296 0.125 Uiso 1 1 calc R U . . .
C450 C 1.0015(3) 0.8199(2) 0.4315(2) 0.0748(14) Uani 1 1 d . . . . .
H45A H 0.9938 0.8144 0.3930 0.090 Uiso 1 1 calc R U . . .
H45B H 1.0132 0.7756 0.4496 0.090 Uiso 1 1 calc R U . . .
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N21 Fe1 N11 97.68(10) . . ?
N21 Fe1 C14 143.14(11) . . ?
N11 Fe1 C14 117.63(11) . . ?
C14 Si14 C34 111.13(16) . . ?
C14 Si14 C24 111.06(17) . . ?
C34 Si14 C24 109.98(19) . . ?
C14 Si14 C44 113.01(16) . . ?
C34 Si14 C44 105.89(18) . . ?
C24 Si14 C44 105.5(2) . . ?
C21 N11 C12 119.8(2) . . ?
C21 N11 Fe1 123.74(19) . . ?
C12 N11 Fe1 116.17(18) . . ?
C41 N21 C13 117.9(2) . . ?
C41 N21 Fe1 122.86(19) . . ?
C13 N21 Fe1 117.07(18) . . ?
C21 C11 H11A 109.5 . . ?
C21 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C21 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N11 C21 C31 122.2(3) . . ?
N11 C21 C11 120.1(3) . . ?
C31 C21 C11 117.7(3) . . ?
C21 C31 C41 129.9(3) . . ?
C21 C31 H31 115.0 . . ?
C41 C31 H31 115.0 . . ?
N21 C41 C31 123.1(3) . . ?
N21 C41 C51 119.4(3) . . ?
C31 C41 C51 117.5(3) . . ?
C41 C51 H51A 109.5 . . ?
C41 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C41 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C22 C12 C62 120.0(3) . . ?
C22 C12 N11 119.2(3) . . ?
C62 C12 N11 120.6(3) . . ?
C32 C22 C12 118.5(3) . . ?
C32 C22 C72 121.1(3) . . ?
C12 C22 C72 120.3(3) . . ?
C42 C32 C22 121.7(3) . . ?
C42 C32 H32 119.2 . . ?
C22 C32 H32 119.2 . . ?
C52 C42 C32 119.4(3) . . ?
C52 C42 H42 120.3 . . ?
C32 C42 H42 120.3 . . ?
C42 C52 C62 121.7(3) . . ?
C42 C52 H52 119.2 . . ?
C62 C52 H52 119.2 . . ?
C52 C62 C12 118.6(3) . . ?
C52 C62 C102 120.1(3) . . ?
C12 C62 C102 121.1(3) . . ?
C22 C72 C92 113.6(3) . . ?
C22 C72 C82 112.6(3) . . ?
C92 C72 C82 110.1(3) . . ?
C22 C72 H72 106.7 . . ?
C92 C72 H72 106.7 . . ?
C82 C72 H72 106.7 . . ?
C72 C92 H92A 109.5 . . ?
C72 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C72 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C72 C82 H82A 109.5 . . ?
C72 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C72 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C62 C102 C112 109.3(3) . . ?
C62 C102 C122 112.7(3) . . ?
C112 C102 C122 110.9(3) . . ?
C62 C102 H102 107.9 . . ?
C112 C102 H102 107.9 . . ?
C122 C102 H102 107.9 . . ?
C102 C112 H11D 109.5 . . ?
C102 C112 H11E 109.5 . . ?
H11D C112 H11E 109.5 . . ?
C102 C112 H11F 109.5 . . ?
H11D C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
C102 C122 H12A 109.5 . . ?
C102 C122 H12B 109.5 . . ?
H12A C122 H12B 109.5 . . ?
C102 C122 H12C 109.5 . . ?
H12A C122 H12C 109.5 . . ?
H12B C122 H12C 109.5 . . ?
C63 C13 C23 120.5(3) . . ?
C63 C13 N21 121.0(3) . . ?
C23 C13 N21 118.3(3) . . ?
C33 C23 C13 118.4(3) . . ?
C33 C23 C73 119.4(3) . . ?
C13 C23 C73 122.1(3) . . ?
C43 C33 C23 121.2(3) . . ?
C43 C33 H33 119.4 . . ?
C23 C33 H33 119.4 . . ?
C33 C43 C53 120.5(3) . . ?
C33 C43 H43 119.8 . . ?
C53 C43 H43 119.8 . . ?
C43 C53 C63 120.7(3) . . ?
C43 C53 H53 119.7 . . ?
C63 C53 H53 119.7 . . ?
C53 C63 C13 118.7(3) . . ?
C53 C63 C103 120.4(3) . . ?
C13 C63 C103 120.8(3) . . ?
C23 C73 C93 110.5(3) . . ?
C23 C73 C83 113.1(3) . . ?
C93 C73 C83 110.2(3) . . ?
C23 C73 H73 107.6 . . ?
C93 C73 H73 107.6 . . ?
C83 C73 H73 107.6 . . ?
C73 C93 H93A 109.5 . . ?
C73 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C73 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C73 C83 H83A 109.5 . . ?
C73 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C73 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C123 C103 C113 109.7(4) . . ?
C123 C103 C63 114.0(3) . . ?
C113 C103 C63 112.4(4) . . ?
C123 C103 H103 106.8 . . ?
C113 C103 H103 106.8 . . ?
C63 C103 H103 106.8 . . ?
C103 C123 H12D 109.5 . . ?
C103 C123 H12E 109.5 . . ?
H12D C123 H12E 109.5 . . ?
C103 C123 H12F 109.5 . . ?
H12D C123 H12F 109.5 . . ?
H12E C123 H12F 109.5 . . ?
C103 C113 H11G 109.5 . . ?
C103 C113 H11H 109.5 . . ?
H11G C113 H11H 109.5 . . ?
C103 C113 H11I 109.5 . . ?
H11G C113 H11I 109.5 . . ?
H11H C113 H11I 109.5 . . ?
Si14 C14 Fe1 122.11(16) . . ?
Si14 C14 H14A 106.8 . . ?
Fe1 C14 H14A 106.8 . . ?
Si14 C14 H14B 106.8 . . ?
Fe1 C14 H14B 106.8 . . ?
H14A C14 H14B 106.6 . . ?
Si14 C34 H34A 109.5 . . ?
Si14 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si14 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si14 C24 H24A 109.5 . . ?
Si14 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si14 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si14 C44 H44A 109.5 . . ?
Si14 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
Si14 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N25 Fe2 N15 97.64(10) . . ?
N25 Fe2 C68 138.91(12) . . ?
N15 Fe2 C68 121.88(12) . . ?
C68 Si C64 111.75(17) . . ?
C68 Si C71 111.32(17) . . ?
C64 Si C71 109.82(18) . . ?
C68 Si C69 112.14(16) . . ?
C64 Si C69 105.6(2) . . ?
C71 Si C69 105.89(18) . . ?
C25 N15 C16 118.7(2) . . ?
C25 N15 Fe2 123.38(19) . . ?
C16 N15 Fe2 117.28(18) . . ?
C45 N25 C17 117.3(2) . . ?
C45 N25 Fe2 123.13(19) . . ?
C17 N25 Fe2 118.41(18) . . ?
C45 C55 H55A 109.5 . . ?
C45 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C45 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N25 C45 C35 122.9(3) . . ?
N25 C45 C55 119.6(3) . . ?
C35 C45 C55 117.5(3) . . ?
C45 C35 C25 130.4(3) . . ?
C45 C35 H35 114.8 . . ?
C25 C35 H35 114.8 . . ?
N15 C25 C35 122.3(3) . . ?
N15 C25 C15 119.7(3) . . ?
C35 C25 C15 118.0(3) . . ?
C25 C15 H15A 109.5 . . ?
C25 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C25 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C26 C16 C66 119.1(3) . . ?
C26 C16 N15 119.9(3) . . ?
C66 C16 N15 121.0(3) . . ?
C36 C26 C16 119.6(3) . . ?
C36 C26 C76 119.1(3) . . ?
C16 C26 C76 121.3(3) . . ?
C46 C36 C26 121.2(3) . . ?
C46 C36 H36 119.4 . . ?
C26 C36 H36 119.4 . . ?
C36 C46 C56 119.6(3) . . ?
C36 C46 H46 120.2 . . ?
C56 C46 H46 120.2 . . ?
C46 C56 C66 121.0(3) . . ?
C46 C56 H56 119.5 . . ?
C66 C56 H56 119.5 . . ?
C56 C66 C16 119.5(3) . . ?
C56 C66 C106 119.7(3) . . ?
C16 C66 C106 120.8(3) . . ?
C26 C76 C96 111.2(3) . . ?
C26 C76 C86 110.7(3) . . ?
C96 C76 C86 109.4(3) . . ?
C26 C76 H76 108.5 . . ?
C96 C76 H76 108.5 . . ?
C86 C76 H76 108.5 . . ?
C76 C96 H96A 109.5 . . ?
C76 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C76 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C76 C86 H86A 109.5 . . ?
C76 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C76 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C66 C106 C116 112.3(3) . . ?
C66 C106 C126 110.5(3) . . ?
C116 C106 C126 110.4(3) . . ?
C66 C106 H106 107.8 . . ?
C116 C106 H106 107.8 . . ?
C126 C106 H106 107.8 . . ?
C106 C126 H12G 109.5 . . ?
C106 C126 H12H 109.5 . . ?
H12G C126 H12H 109.5 . . ?
C106 C126 H12I 109.5 . . ?
H12G C126 H12I 109.5 . . ?
H12H C126 H12I 109.5 . . ?
C106 C116 H11J 109.5 . . ?
C106 C116 H11K 109.5 . . ?
H11J C116 H11K 109.5 . . ?
C106 C116 H11L 109.5 . . ?
H11J C116 H11L 109.5 . . ?
H11K C116 H11L 109.5 . . ?
C67 C17 C27 120.0(3) . . ?
C67 C17 N25 121.2(3) . . ?
C27 C17 N25 118.7(3) . . ?
C37 C27 C17 118.9(3) . . ?
C37 C27 C77 119.5(3) . . ?
C17 C27 C77 121.6(3) . . ?
C47 C37 C27 121.1(3) . . ?
C47 C37 H37 119.4 . . ?
C27 C37 H37 119.4 . . ?
C37 C47 C57 119.6(3) . . ?
C37 C47 H47 120.2 . . ?
C57 C47 H47 120.2 . . ?
C47 C57 C67 121.4(3) . . ?
C47 C57 H57 119.3 . . ?
C67 C57 H57 119.3 . . ?
C57 C67 C17 118.8(3) . . ?
C57 C67 C107 119.5(3) . . ?
C17 C67 C107 121.6(3) . . ?
C87 C77 C97 110.4(4) . . ?
C87 C77 C27 113.1(3) . . ?
C97 C77 C27 112.1(3) . . ?
C87 C77 H77 107.0 . . ?
C97 C77 H77 107.0 . . ?
C27 C77 H77 107.0 . . ?
C77 C97 H97A 109.5 . . ?
C77 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C77 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C77 C87 H87A 109.5 . . ?
C77 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C77 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C117 C107 C67 111.6(3) . . ?
C117 C107 C127 109.0(3) . . ?
C67 C107 C127 112.9(3) . . ?
C117 C107 H107 107.7 . . ?
C67 C107 H107 107.7 . . ?
C127 C107 H107 107.7 . . ?
C107 C117 H11M 109.5 . . ?
C107 C117 H11N 109.5 . . ?
H11M C117 H11N 109.5 . . ?
C107 C117 H11O 109.5 . . ?
H11M C117 H11O 109.5 . . ?
H11N C117 H11O 109.5 . . ?
C107 C127 H12J 109.5 . . ?
C107 C127 H12K 109.5 . . ?
H12J C127 H12K 109.5 . . ?
C107 C127 H12L 109.5 . . ?
H12J C127 H12L 109.5 . . ?
H12K C127 H12L 109.5 . . ?
Si C68 Fe2 123.87(17) . . ?
Si C68 H68A 106.4 . . ?
Fe2 C68 H68A 106.4 . . ?
Si C68 H68B 106.4 . . ?
Fe2 C68 H68B 106.4 . . ?
H68A C68 H68B 106.4 . . ?
Si C69 H69A 109.5 . . ?
Si C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
Si C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
Si C64 H64A 109.5 . . ?
Si C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
Si C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
Si C71 H71A 109.5 . . ?
Si C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
Si C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
O70 K10 O80 164.60(8) . . ?
O70 K10 O10 101.35(8) . . ?
O80 K10 O10 90.93(7) . . ?
O70 K10 O50 78.49(7) . . ?
O80 K10 O50 87.31(7) . . ?
O10 K10 O50 120.42(7) . . ?
O70 K10 O40 89.31(8) . . ?
O80 K10 O40 78.59(7) . . ?
O10 K10 O40 169.35(7) . . ?
O50 K10 O40 61.54(6) . . ?
O70 K10 O30 88.14(7) . . ?
O80 K10 O30 93.91(7) . . ?
O10 K10 O30 119.58(7) . . ?
O50 K10 O30 119.96(7) . . ?
O40 K10 O30 60.03(6) . . ?
O70 K10 O20 107.83(7) . . ?
O80 K10 O20 86.27(7) . . ?
O10 K10 O20 60.31(6) . . ?
O50 K10 O20 173.55(7) . . ?
O40 K10 O20 116.44(7) . . ?
O30 K10 O20 60.01(6) . . ?
O70 K10 O60 95.48(7) . . ?
O80 K10 O60 82.30(7) . . ?
O10 K10 O60 60.86(6) . . ?
O50 K10 O60 59.90(6) . . ?
O40 K10 O60 118.73(6) . . ?
O30 K10 O60 176.20(7) . . ?
O20 K10 O60 119.64(6) . . ?
O70 K10 C80 88.73(8) . . ?
O80 K10 C80 75.90(8) . . ?
O10 K10 C80 137.41(8) . . ?
O50 K10 C80 21.64(7) . . ?
O40 K10 C80 41.85(7) . . ?
O30 K10 C80 101.83(7) . . ?
O20 K10 C80 153.92(8) . . ?
O60 K10 C80 77.15(7) . . ?
C10 O10 C120 111.8(2) . . ?
C10 O10 K10 115.83(18) . . ?
C120 O10 K10 116.03(17) . . ?
C20 O20 C30 112.3(2) . . ?
C20 O20 K10 114.22(18) . . ?
C30 O20 K10 111.72(17) . . ?
C50 O30 C40 111.4(2) . . ?
C50 O30 K10 116.77(18) . . ?
C40 O30 K10 117.41(18) . . ?
C60 O40 C70 112.1(2) . . ?
C60 O40 K10 114.48(17) . . ?
C70 O40 K10 113.97(18) . . ?
C90 O50 C80 112.3(2) . . ?
C90 O50 K10 118.23(18) . . ?
C80 O50 K10 112.20(17) . . ?
C110 O60 C100 112.4(2) . . ?
C110 O60 K10 109.79(18) . . ?
C100 O60 K10 109.66(17) . . ?
C160 O70 C130 106.8(3) . . ?
C160 O70 K10 117.9(2) . . ?
C130 O70 K10 132.4(2) . . ?
C200 O80 C170 109.5(3) . . ?
C200 O80 K10 119.01(19) . . ?
C170 O80 K10 115.25(19) . . ?
O10 C10 C20 108.6(3) . . ?
O10 C10 H10A 110.0 . . ?
C20 C10 H10A 110.0 . . ?
O10 C10 H10B 110.0 . . ?
C20 C10 H10B 110.0 . . ?
H10A C10 H10B 108.4 . . ?
O20 C20 C10 109.2(3) . . ?
O20 C20 H20A 109.8 . . ?
C10 C20 H20A 109.8 . . ?
O20 C20 H20B 109.8 . . ?
C10 C20 H20B 109.8 . . ?
H20A C20 H20B 108.3 . . ?
O20 C30 C40 108.8(3) . . ?
O20 C30 H30A 109.9 . . ?
C40 C30 H30A 109.9 . . ?
O20 C30 H30B 109.9 . . ?
C40 C30 H30B 109.9 . . ?
H30A C30 H30B 108.3 . . ?
O30 C40 C30 108.5(3) . . ?
O30 C40 H40A 110.0 . . ?
C30 C40 H40A 110.0 . . ?
O30 C40 H40B 110.0 . . ?
C30 C40 H40B 110.0 . . ?
H40A C40 H40B 108.4 . . ?
O30 C50 C60 108.2(3) . . ?
O30 C50 H50A 110.1 . . ?
C60 C50 H50A 110.1 . . ?
O30 C50 H50B 110.1 . . ?
C60 C50 H50B 110.1 . . ?
H50A C50 H50B 108.4 . . ?
O40 C60 C50 109.1(3) . . ?
O40 C60 H60A 109.9 . . ?
C50 C60 H60A 109.9 . . ?
O40 C60 H60B 109.9 . . ?
C50 C60 H60B 109.9 . . ?
H60A C60 H60B 108.3 . . ?
O40 C70 C80 109.1(3) . . ?
O40 C70 H70A 109.9 . . ?
C80 C70 H70A 109.9 . . ?
O40 C70 H70B 109.9 . . ?
C80 C70 H70B 109.9 . . ?
H70A C70 H70B 108.3 . . ?
O50 C80 C70 109.2(3) . . ?
O50 C80 K10 46.16(13) . . ?
C70 C80 K10 79.79(17) . . ?
O50 C80 H80A 109.8 . . ?
C70 C80 H80A 109.8 . . ?
K10 C80 H80A 155.5 . . ?
O50 C80 H80B 109.8 . . ?
C70 C80 H80B 109.8 . . ?
K10 C80 H80B 88.3 . . ?
H80A C80 H80B 108.3 . . ?
O50 C90 C100 109.1(3) . . ?
O50 C90 H90A 109.9 . . ?
C100 C90 H90A 109.9 . . ?
O50 C90 H90B 109.9 . . ?
C100 C90 H90B 109.9 . . ?
H90A C90 H90B 108.3 . . ?
O60 C100 C90 108.3(3) . . ?
O60 C100 H10C 110.0 . . ?
C90 C100 H10C 110.0 . . ?
O60 C100 H10D 110.0 . . ?
C90 C100 H10D 110.0 . . ?
H10C C100 H10D 108.4 . . ?
O60 C110 C120 109.2(3) . . ?
O60 C110 H11P 109.8 . . ?
C120 C110 H11P 109.8 . . ?
O60 C110 H11Q 109.8 . . ?
C120 C110 H11Q 109.8 . . ?
H11P C110 H11Q 108.3 . . ?
O10 C120 C110 108.2(3) . . ?
O10 C120 H12M 110.1 . . ?
C110 C120 H12M 110.1 . . ?
O10 C120 H12N 110.1 . . ?
C110 C120 H12N 110.1 . . ?
H12M C120 H12N 108.4 . . ?
O70 C160 C150 104.8(3) . . ?
O70 C160 H16A 110.8 . . ?
C150 C160 H16A 110.8 . . ?
O70 C160 H16B 110.8 . . ?
C150 C160 H16B 110.8 . . ?
H16A C160 H16B 108.9 . . ?
C140 C150 C160 102.7(3) . . ?
C140 C150 H15D 111.2 . . ?
C160 C150 H15D 111.2 . . ?
C140 C150 H15E 111.2 . . ?
C160 C150 H15E 111.2 . . ?
H15D C150 H15E 109.1 . . ?
C150 C140 C130 104.7(3) . . ?
C150 C140 H14C 110.8 . . ?
C130 C140 H14C 110.8 . . ?
C150 C140 H14D 110.8 . . ?
C130 C140 H14D 110.8 . . ?
H14C C140 H14D 108.9 . . ?
O70 C130 C140 107.2(3) . . ?
O70 C130 H13A 110.3 . . ?
C140 C130 H13A 110.3 . . ?
O70 C130 H13B 110.3 . . ?
C140 C130 H13B 110.3 . . ?
H13A C130 H13B 108.5 . . ?
O80 C170 C180 105.7(3) . . ?
O80 C170 H17A 110.6 . . ?
C180 C170 H17A 110.6 . . ?
O80 C170 H17B 110.6 . . ?
C180 C170 H17B 110.6 . . ?
H17A C170 H17B 108.7 . . ?
C190 C180 C170 104.3(3) . . ?
C190 C180 H18A 110.9 . . ?
C170 C180 H18A 110.9 . . ?
C190 C180 H18B 110.9 . . ?
C170 C180 H18B 110.9 . . ?
H18A C180 H18B 108.9 . . ?
C180 C190 C200 106.5(4) . . ?
C180 C190 H19A 110.4 . . ?
C200 C190 H19A 110.4 . . ?
C180 C190 H19B 110.4 . . ?
C200 C190 H19B 110.4 . . ?
H19A C190 H19B 108.6 . . ?
O80 C200 C190 106.3(3) . . ?
O80 C200 H20C 110.5 . . ?
C190 C200 H20C 110.5 . . ?
O80 C200 H20D 110.5 . . ?
C190 C200 H20D 110.5 . . ?
H20C C200 H20D 108.7 . . ?
O160 K20 O150 167.81(9) . . ?
O160 K20 O90 90.83(10) . . ?
O150 K20 O90 97.82(8) . . ?
O160 K20 O110 74.98(8) . . ?
O150 K20 O110 93.28(7) . . ?
O90 K20 O110 118.46(7) . . ?
O160 K20 O130 92.07(9) . . ?
O150 K20 O130 91.17(7) . . ?
O90 K20 O130 119.28(7) . . ?
O110 K20 O130 120.77(7) . . ?
O160 K20 O100 91.08(9) . . ?
O150 K20 O100 85.80(7) . . ?
O90 K20 O100 60.42(7) . . ?
O110 K20 O100 60.38(6) . . ?
O130 K20 O100 176.84(7) . . ?
O160 K20 O140 105.73(9) . . ?
O150 K20 O140 86.05(8) . . ?
O90 K20 O140 61.00(7) . . ?
O110 K20 O140 179.05(8) . . ?
O130 K20 O140 59.95(7) . . ?
O100 K20 O140 118.86(7) . . ?
O160 K20 O120 86.03(9) . . ?
O150 K20 O120 85.32(7) . . ?
O90 K20 O120 176.85(7) . . ?
O110 K20 O120 60.95(6) . . ?
O130 K20 O120 60.65(6) . . ?
O100 K20 O120 119.85(6) . . ?
O140 K20 O120 119.63(7) . . ?
O160 K20 C400 23.33(11) . . ?
O150 K20 C400 165.56(11) . . ?
O90 K20 C400 85.54(12) . . ?
O110 K20 C400 97.45(11) . . ?
O130 K20 C400 75.05(11) . . ?
O100 K20 C400 107.91(11) . . ?
O140 K20 C400 83.32(12) . . ?
O120 K20 C400 91.46(12) . . ?
O160 K20 C260 72.35(10) . . ?
O150 K20 C260 96.75(8) . . ?
O90 K20 C260 156.07(8) . . ?
O110 K20 C260 41.62(7) . . ?
O130 K20 C260 79.20(7) . . ?
O100 K20 C260 102.00(7) . . ?
O140 K20 C260 139.13(8) . . ?
O120 K20 C260 22.01(7) . . ?
C400 K20 C260 85.06(12) . . ?
O160 K20 C240 87.62(8) . . ?
O150 K20 C240 82.22(8) . . ?
O90 K20 C240 101.89(8) . . ?
O110 K20 C240 21.35(7) . . ?
O130 K20 C240 138.82(7) . . ?
O100 K20 C240 41.58(7) . . ?
O140 K20 C240 157.72(8) . . ?
O120 K20 C240 78.28(7) . . ?
C400 K20 C240 110.95(11) . . ?
C260 K20 C240 61.52(8) . . ?
C210 O90 C320 110.9(3) . . ?
C210 O90 K20 115.77(18) . . ?
C320 O90 K20 115.4(2) . . ?
C220 O100 C230 112.9(3) . . ?
C220 O100 K20 114.26(19) . . ?
C230 O100 K20 116.00(18) . . ?
C240 O110 C250 112.1(2) . . ?
C240 O110 K20 113.31(17) . . ?
C250 O110 K20 116.07(17) . . ?
C260 O120 C270 112.0(2) . . ?
C260 O120 K20 109.78(17) . . ?
C270 O120 K20 111.84(18) . . ?
C280 O130 C290 112.8(3) . . ?
C280 O130 K20 115.01(18) . . ?
C290 O130 K20 115.57(19) . . ?
C310 O140 C300 111.7(3) . . ?
C310 O140 K20 113.1(2) . . ?
C300 O140 K20 115.8(2) . . ?
C330 O150 C360 107.0(3) . . ?
C330 O150 K20 119.6(2) . . ?
C360 O150 K20 122.3(2) . . ?
C370 O160 C400 113.4(4) . . ?
C370 O160 K20 134.3(3) . . ?
C400 O160 K20 107.9(3) . . ?
O90 C210 C220 109.1(3) . . ?
O90 C210 H21A 109.9 . . ?
C220 C210 H21A 109.9 . . ?
O90 C210 H21B 109.9 . . ?
C220 C210 H21B 109.9 . . ?
H21A C210 H21B 108.3 . . ?
O100 C220 C210 109.0(3) . . ?
O100 C220 H22A 109.9 . . ?
C210 C220 H22A 109.9 . . ?
O100 C220 H22B 109.9 . . ?
C210 C220 H22B 109.9 . . ?
H22A C220 H22B 108.3 . . ?
O100 C230 C240 108.9(3) . . ?
O100 C230 H23A 109.9 . . ?
C240 C230 H23A 109.9 . . ?
O100 C230 H23B 109.9 . . ?
C240 C230 H23B 109.9 . . ?
H23A C230 H23B 108.3 . . ?
O110 C240 C230 108.3(3) . . ?
O110 C240 K20 45.35(13) . . ?
C230 C240 K20 81.05(18) . . ?
O110 C240 H24D 110.0 . . ?
C230 C240 H24D 110.0 . . ?
K20 C240 H24D 87.1 . . ?
O110 C240 H24E 110.0 . . ?
C230 C240 H24E 110.0 . . ?
K20 C240 H24E 155.2 . . ?
H24D C240 H24E 108.4 . . ?
O110 C250 C260 109.1(3) . . ?
O110 C250 H25A 109.9 . . ?
C260 C250 H25A 109.9 . . ?
O110 C250 H25B 109.9 . . ?
C260 C250 H25B 109.9 . . ?
H25A C250 H25B 108.3 . . ?
O120 C260 C250 108.8(3) . . ?
O120 C260 K20 48.21(13) . . ?
C250 C260 K20 80.27(17) . . ?
O120 C260 H26A 109.9 . . ?
C250 C260 H26A 109.9 . . ?
K20 C260 H26A 158.0 . . ?
O120 C260 H26B 109.9 . . ?
C250 C260 H26B 109.9 . . ?
K20 C260 H26B 85.0 . . ?
H26A C260 H26B 108.3 . . ?
O120 C270 C280 108.9(3) . . ?
O120 C270 H27A 109.9 . . ?
C280 C270 H27A 109.9 . . ?
O120 C270 H27B 109.9 . . ?
C280 C270 H27B 109.9 . . ?
H27A C270 H27B 108.3 . . ?
O130 C280 C270 108.2(3) . . ?
O130 C280 H28A 110.1 . . ?
C270 C280 H28A 110.1 . . ?
O130 C280 H28B 110.1 . . ?
C270 C280 H28B 110.1 . . ?
H28A C280 H28B 108.4 . . ?
O130 C290 C300 109.0(3) . . ?
O130 C290 H29A 109.9 . . ?
C300 C290 H29A 109.9 . . ?
O130 C290 H29B 109.9 . . ?
C300 C290 H29B 109.9 . . ?
H29A C290 H29B 108.3 . . ?
O140 C300 C290 108.9(3) . . ?
O140 C300 H30C 109.9 . . ?
C290 C300 H30C 109.9 . . ?
O140 C300 H30D 109.9 . . ?
C290 C300 H30D 109.9 . . ?
H30C C300 H30D 108.3 . . ?
O140 C310 C320 109.8(3) . . ?
O140 C310 H31A 109.7 . . ?
C320 C310 H31A 109.7 . . ?
O140 C310 H31B 109.7 . . ?
C320 C310 H31B 109.7 . . ?
H31A C310 H31B 108.2 . . ?
O90 C320 C310 109.6(3) . . ?
O90 C320 H32A 109.8 . . ?
C310 C320 H32A 109.8 . . ?
O90 C320 H32B 109.8 . . ?
C310 C320 H32B 109.8 . . ?
H32A C320 H32B 108.2 . . ?
O150 C330 C340 106.7(3) . . ?
O150 C330 H33A 110.4 . . ?
C340 C330 H33A 110.4 . . ?
O150 C330 H33B 110.4 . . ?
C340 C330 H33B 110.4 . . ?
H33A C330 H33B 108.6 . . ?
C350 C340 C330 105.6(3) . . ?
C350 C340 H34D 110.6 . . ?
C330 C340 H34D 110.6 . . ?
C350 C340 H34E 110.6 . . ?
C330 C340 H34E 110.6 . . ?
H34D C340 H34E 108.8 . . ?
C360 C350 C340 105.3(3) . . ?
C360 C350 H35A 110.7 . . ?
C340 C350 H35A 110.7 . . ?
C360 C350 H35B 110.7 . . ?
C340 C350 H35B 110.7 . . ?
H35A C350 H35B 108.8 . . ?
O150 C360 C350 106.6(3) . . ?
O150 C360 H36A 110.4 . . ?
C350 C360 H36A 110.4 . . ?
O150 C360 H36B 110.4 . . ?
C350 C360 H36B 110.4 . . ?
H36A C360 H36B 108.6 . . ?
O160 C370 C380 102.4(4) . . ?
O160 C370 H37A 111.3 . . ?
C380 C370 H37A 111.3 . . ?
O160 C370 H37B 111.3 . . ?
C380 C370 H37B 111.3 . . ?
H37A C370 H37B 109.2 . . ?
C390 C380 C370 101.7(4) . . ?
C390 C380 H38A 111.4 . . ?
C370 C380 H38A 111.4 . . ?
C390 C380 H38B 111.4 . . ?
C370 C380 H38B 111.4 . . ?
H38A C380 H38B 109.3 . . ?
C400 C390 C380 104.4(4) . . ?
C400 C390 H39A 110.9 . . ?
C380 C390 H39A 110.9 . . ?
C400 C390 H39B 110.9 . . ?
C380 C390 H39B 110.9 . . ?
H39A C390 H39B 108.9 . . ?
O160 C400 C390 101.7(5) . . ?
O160 C400 K20 48.8(2) . . ?
C390 C400 K20 147.4(4) . . ?
O160 C400 H40C 111.4 . . ?
C390 C400 H40C 111.4 . . ?
K20 C400 H40C 75.4 . . ?
O160 C400 H40D 111.4 . . ?
C390 C400 H40D 111.4 . . ?
K20 C400 H40D 94.8 . . ?
H40C C400 H40D 109.3 . . ?
C410 O170 C440 109.2(3) . . ?
O170 C410 C420 107.6(4) . . ?
O170 C410 H41A 110.2 . . ?
C420 C410 H41A 110.2 . . ?
O170 C410 H41B 110.2 . . ?
C420 C410 H41B 110.2 . . ?
H41A C410 H41B 108.5 . . ?
C430 C420 C410 103.9(4) . . ?
C430 C420 H42A 111.0 . . ?
C410 C420 H42A 111.0 . . ?
C430 C420 H42B 111.0 . . ?
C410 C420 H42B 111.0 . . ?
H42A C420 H42B 109.0 . . ?
C440 C430 C420 103.2(4) . . ?
C440 C430 H43A 111.1 . . ?
C420 C430 H43A 111.1 . . ?
C440 C430 H43B 111.1 . . ?
C420 C430 H43B 111.1 . . ?
H43A C430 H43B 109.1 . . ?
O170 C440 C430 105.8(3) . . ?
O170 C440 H44D 110.6 . . ?
C430 C440 H44D 110.6 . . ?
O170 C440 H44E 110.6 . . ?
C430 C440 H44E 110.6 . . ?
H44D C440 H44E 108.7 . . ?
C450 O180 C480 107.0(3) . . ?
O180 C480 C470 105.4(4) . . ?
O180 C480 H48A 110.7 . . ?
C470 C480 H48A 110.7 . . ?
O180 C480 H48B 110.7 . . ?
C470 C480 H48B 110.7 . . ?
H48A C480 H48B 108.8 . . ?
C460 C470 C480 102.3(4) . . ?
C460 C470 H47A 111.3 . . ?
C480 C470 H47A 111.3 . . ?
C460 C470 H47B 111.3 . . ?
C480 C470 H47B 111.3 . . ?
H47A C470 H47B 109.2 . . ?
C470 C460 C450 106.6(4) . . ?
C470 C460 H46A 110.4 . . ?
C450 C460 H46A 110.4 . . ?
C470 C460 H46B 110.4 . . ?
C450 C460 H46B 110.4 . . ?
H46A C460 H46B 108.6 . . ?
O180 C450 C460 107.9(4) . . ?
O180 C450 H45A 110.1 . . ?
C460 C450 H45A 110.1 . . ?
O180 C450 H45B 110.1 . . ?
C460 C450 H45B 110.1 . . ?
H45A C450 H45B 108.4 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N21 1.910(2) . ?
Fe1 N11 1.916(2) . ?
Fe1 C14 2.014(3) . ?
Si14 C14 1.808(3) . ?
Si14 C34 1.853(4) . ?
Si14 C24 1.855(4) . ?
Si14 C44 1.868(4) . ?
N11 C21 1.343(4) . ?
N11 C12 1.413(4) . ?
N21 C41 1.349(4) . ?
N21 C13 1.413(4) . ?
C11 C21 1.492(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C21 C31 1.389(4) . ?
C31 C41 1.390(4) . ?
C31 H31 0.9500 . ?
C41 C51 1.491(4) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C12 C22 1.395(4) . ?
C12 C62 1.398(4) . ?
C22 C32 1.378(4) . ?
C22 C72 1.500(4) . ?
C32 C42 1.362(5) . ?
C32 H32 0.9500 . ?
C42 C52 1.360(5) . ?
C42 H42 0.9500 . ?
C52 C62 1.377(4) . ?
C52 H52 0.9500 . ?
C62 C102 1.497(4) . ?
C72 C92 1.505(4) . ?
C72 C82 1.514(4) . ?
C72 H72 1.0000 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C102 C112 1.512(5) . ?
C102 C122 1.519(4) . ?
C102 H102 1.0000 . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C122 H12A 0.9800 . ?
C122 H12B 0.9800 . ?
C122 H12C 0.9800 . ?
C13 C63 1.387(4) . ?
C13 C23 1.405(4) . ?
C23 C33 1.372(4) . ?
C23 C73 1.498(5) . ?
C33 C43 1.358(5) . ?
C33 H33 0.9500 . ?
C43 C53 1.372(5) . ?
C43 H43 0.9500 . ?
C53 C63 1.378(4) . ?
C53 H53 0.9500 . ?
C63 C103 1.502(5) . ?
C73 C93 1.506(5) . ?
C73 C83 1.509(5) . ?
C73 H73 1.0000 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C103 C123 1.486(6) . ?
C103 C113 1.486(6) . ?
C103 H103 1.0000 . ?
C123 H12D 0.9800 . ?
C123 H12E 0.9800 . ?
C123 H12F 0.9800 . ?
C113 H11G 0.9800 . ?
C113 H11H 0.9800 . ?
C113 H11I 0.9800 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
Fe2 N25 1.908(2) . ?
Fe2 N15 1.920(2) . ?
Fe2 C68 2.016(3) . ?
Si C68 1.812(3) . ?
Si C64 1.853(4) . ?
Si C71 1.862(4) . ?
Si C69 1.875(4) . ?
N15 C25 1.344(4) . ?
N15 C16 1.412(4) . ?
N25 C45 1.349(4) . ?
N25 C17 1.414(4) . ?
C55 C45 1.497(4) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C45 C35 1.379(4) . ?
C35 C25 1.387(4) . ?
C35 H35 0.9500 . ?
C25 C15 1.502(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C26 1.389(4) . ?
C16 C66 1.391(4) . ?
C26 C36 1.375(4) . ?
C26 C76 1.501(5) . ?
C36 C46 1.357(5) . ?
C36 H36 0.9500 . ?
C46 C56 1.365(5) . ?
C46 H46 0.9500 . ?
C56 C66 1.375(4) . ?
C56 H56 0.9500 . ?
C66 C106 1.493(4) . ?
C76 C96 1.508(6) . ?
C76 C86 1.533(6) . ?
C76 H76 1.0000 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C106 C116 1.516(5) . ?
C106 C126 1.517(5) . ?
C106 H106 1.0000 . ?
C126 H12G 0.9800 . ?
C126 H12H 0.9800 . ?
C126 H12I 0.9800 . ?
C116 H11J 0.9800 . ?
C116 H11K 0.9800 . ?
C116 H11L 0.9800 . ?
C17 C67 1.389(4) . ?
C17 C27 1.398(4) . ?
C27 C37 1.379(4) . ?
C27 C77 1.510(4) . ?
C37 C47 1.367(5) . ?
C37 H37 0.9500 . ?
C47 C57 1.367(5) . ?
C47 H47 0.9500 . ?
C57 C67 1.379(4) . ?
C57 H57 0.9500 . ?
C67 C107 1.501(4) . ?
C77 C87 1.478(5) . ?
C77 C97 1.497(5) . ?
C77 H77 1.0000 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C107 C117 1.487(5) . ?
C107 C127 1.523(5) . ?
C107 H107 1.0000 . ?
C117 H11M 0.9800 . ?
C117 H11N 0.9800 . ?
C117 H11O 0.9800 . ?
C127 H12J 0.9800 . ?
C127 H12K 0.9800 . ?
C127 H12L 0.9800 . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
K10 O70 2.674(2) . ?
K10 O80 2.696(2) . ?
K10 O10 2.738(2) . ?
K10 O50 2.746(2) . ?
K10 O40 2.760(2) . ?
K10 O30 2.770(2) . ?
K10 O20 2.793(2) . ?
K10 O60 2.827(2) . ?
K10 C80 3.524(3) . ?
O10 C10 1.405(4) . ?
O10 C120 1.413(4) . ?
O20 C20 1.407(4) . ?
O20 C30 1.410(4) . ?
O30 C50 1.411(4) . ?
O30 C40 1.415(4) . ?
O40 C60 1.402(4) . ?
O40 C70 1.410(4) . ?
O50 C90 1.404(4) . ?
O50 C80 1.404(4) . ?
O60 C110 1.408(4) . ?
O60 C100 1.411(4) . ?
O70 C160 1.389(4) . ?
O70 C130 1.419(4) . ?
O80 C200 1.418(4) . ?
O80 C170 1.420(4) . ?
C10 C20 1.479(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C30 C40 1.479(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C50 C60 1.487(5) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C70 C80 1.480(5) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C90 C100 1.474(5) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C100 H10C 0.9900 . ?
C100 H10D 0.9900 . ?
C110 C120 1.476(5) . ?
C110 H11P 0.9900 . ?
C110 H11Q 0.9900 . ?
C120 H12M 0.9900 . ?
C120 H12N 0.9900 . ?
C160 C150 1.493(5) . ?
C160 H16A 0.9900 . ?
C160 H16B 0.9900 . ?
C150 C140 1.472(5) . ?
C150 H15D 0.9900 . ?
C150 H15E 0.9900 . ?
C140 C130 1.488(5) . ?
C140 H14C 0.9900 . ?
C140 H14D 0.9900 . ?
C130 H13A 0.9900 . ?
C130 H13B 0.9900 . ?
C170 C180 1.491(6) . ?
C170 H17A 0.9900 . ?
C170 H17B 0.9900 . ?
C180 C190 1.435(7) . ?
C180 H18A 0.9900 . ?
C180 H18B 0.9900 . ?
C190 C200 1.443(6) . ?
C190 H19A 0.9900 . ?
C190 H19B 0.9900 . ?
C200 H20C 0.9900 . ?
C200 H20D 0.9900 . ?
K20 O160 2.645(3) . ?
K20 O150 2.678(2) . ?
K20 O90 2.735(2) . ?
K20 O110 2.739(2) . ?
K20 O130 2.756(2) . ?
K20 O100 2.763(2) . ?
K20 O140 2.775(2) . ?
K20 O120 2.797(2) . ?
K20 C400 3.348(5) . ?
K20 C260 3.530(3) . ?
K20 C240 3.537(3) . ?
O90 C210 1.408(4) . ?
O90 C320 1.414(5) . ?
O100 C220 1.399(4) . ?
O100 C230 1.414(4) . ?
O110 C240 1.402(4) . ?
O110 C250 1.407(4) . ?
O120 C260 1.406(4) . ?
O120 C270 1.407(4) . ?
O130 C280 1.407(4) . ?
O130 C290 1.409(4) . ?
O140 C310 1.393(5) . ?
O140 C300 1.417(4) . ?
O150 C330 1.406(4) . ?
O150 C360 1.421(5) . ?
O160 C370 1.381(5) . ?
O160 C400 1.393(5) . ?
C210 C220 1.466(5) . ?
C210 H21A 0.9900 . ?
C210 H21B 0.9900 . ?
C220 H22A 0.9900 . ?
C220 H22B 0.9900 . ?
C230 C240 1.474(5) . ?
C230 H23A 0.9900 . ?
C230 H23B 0.9900 . ?
C240 H24D 0.9900 . ?
C240 H24E 0.9900 . ?
C250 C260 1.473(5) . ?
C250 H25A 0.9900 . ?
C250 H25B 0.9900 . ?
C260 H26A 0.9900 . ?
C260 H26B 0.9900 . ?
C270 C280 1.475(5) . ?
C270 H27A 0.9900 . ?
C270 H27B 0.9900 . ?
C280 H28A 0.9900 . ?
C280 H28B 0.9900 . ?
C290 C300 1.468(5) . ?
C290 H29A 0.9900 . ?
C290 H29B 0.9900 . ?
C300 H30C 0.9900 . ?
C300 H30D 0.9900 . ?
C310 C320 1.473(6) . ?
C310 H31A 0.9900 . ?
C310 H31B 0.9900 . ?
C320 H32A 0.9900 . ?
C320 H32B 0.9900 . ?
C330 C340 1.498(5) . ?
C330 H33A 0.9900 . ?
C330 H33B 0.9900 . ?
C340 C350 1.479(6) . ?
C340 H34D 0.9900 . ?
C340 H34E 0.9900 . ?
C350 C360 1.475(6) . ?
C350 H35A 0.9900 . ?
C350 H35B 0.9900 . ?
C360 H36A 0.9900 . ?
C360 H36B 0.9900 . ?
C370 C380 1.569(7) . ?
C370 H37A 0.9900 . ?
C370 H37B 0.9900 . ?
C380 C390 1.502(8) . ?
C380 H38A 0.9900 . ?
C380 H38B 0.9900 . ?
C390 C400 1.429(7) . ?
C390 H39A 0.9900 . ?
C390 H39B 0.9900 . ?
C400 H40C 0.9900 . ?
C400 H40D 0.9900 . ?
O170 C410 1.394(5) . ?
O170 C440 1.405(4) . ?
C410 C420 1.490(6) . ?
C410 H41A 0.9900 . ?
C410 H41B 0.9900 . ?
C420 C430 1.481(6) . ?
C420 H42A 0.9900 . ?
C420 H42B 0.9900 . ?
C430 C440 1.471(5) . ?
C430 H43A 0.9900 . ?
C430 H43B 0.9900 . ?
C440 H44D 0.9900 . ?
C440 H44E 0.9900 . ?
O180 C450 1.380(6) . ?
O180 C480 1.389(5) . ?
C480 C470 1.486(6) . ?
C480 H48A 0.9900 . ?
C480 H48B 0.9900 . ?
C470 C460 1.407(7) . ?
C470 H47A 0.9900 . ?
C470 H47B 0.9900 . ?
C460 C450 1.453(7) . ?
C460 H46A 0.9900 . ?
C460 H46B 0.9900 . ?
C450 H45A 0.9900 . ?
C450 H45B 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C12 N11 C21 C31 -169.3(3) . . . . ?
Fe1 N11 C21 C31 4.0(4) . . . . ?
C12 N11 C21 C11 8.6(4) . . . . ?
Fe1 N11 C21 C11 -178.0(2) . . . . ?
N11 C21 C31 C41 3.3(5) . . . . ?
C11 C21 C31 C41 -174.7(3) . . . . ?
C13 N21 C41 C31 166.0(3) . . . . ?
Fe1 N21 C41 C31 3.2(4) . . . . ?
C13 N21 C41 C51 -12.1(4) . . . . ?
Fe1 N21 C41 C51 -174.9(2) . . . . ?
C21 C31 C41 N21 -7.3(5) . . . . ?
C21 C31 C41 C51 170.8(3) . . . . ?
C21 N11 C12 C22 100.6(3) . . . . ?
Fe1 N11 C12 C22 -73.2(3) . . . . ?
C21 N11 C12 C62 -84.7(3) . . . . ?
Fe1 N11 C12 C62 101.5(3) . . . . ?
C62 C12 C22 C32 2.3(4) . . . . ?
N11 C12 C22 C32 177.1(3) . . . . ?
C62 C12 C22 C72 -175.4(3) . . . . ?
N11 C12 C22 C72 -0.7(4) . . . . ?
C12 C22 C32 C42 -0.8(4) . . . . ?
C72 C22 C32 C42 177.0(3) . . . . ?
C22 C32 C42 C52 -1.3(5) . . . . ?
C32 C42 C52 C62 1.8(5) . . . . ?
C42 C52 C62 C12 -0.2(5) . . . . ?
C42 C52 C62 C102 -175.6(3) . . . . ?
C22 C12 C62 C52 -1.8(4) . . . . ?
N11 C12 C62 C52 -176.5(3) . . . . ?
C22 C12 C62 C102 173.4(3) . . . . ?
N11 C12 C62 C102 -1.2(4) . . . . ?
C32 C22 C72 C92 -22.4(4) . . . . ?
C12 C22 C72 C92 155.3(3) . . . . ?
C32 C22 C72 C82 103.6(3) . . . . ?
C12 C22 C72 C82 -78.7(3) . . . . ?
C52 C62 C102 C112 74.4(4) . . . . ?
C12 C62 C102 C112 -100.9(3) . . . . ?
C52 C62 C102 C122 -49.4(4) . . . . ?
C12 C62 C102 C122 135.4(3) . . . . ?
C41 N21 C13 C63 102.9(3) . . . . ?
Fe1 N21 C13 C63 -93.3(3) . . . . ?
C41 N21 C13 C23 -80.1(3) . . . . ?
Fe1 N21 C13 C23 83.7(3) . . . . ?
C63 C13 C23 C33 -0.9(4) . . . . ?
N21 C13 C23 C33 -177.9(3) . . . . ?
C63 C13 C23 C73 175.5(3) . . . . ?
N21 C13 C23 C73 -1.5(4) . . . . ?
C13 C23 C33 C43 0.2(5) . . . . ?
C73 C23 C33 C43 -176.3(3) . . . . ?
C23 C33 C43 C53 0.8(5) . . . . ?
C33 C43 C53 C63 -1.1(5) . . . . ?
C43 C53 C63 C13 0.4(5) . . . . ?
C43 C53 C63 C103 -178.8(3) . . . . ?
C23 C13 C63 C53 0.6(5) . . . . ?
N21 C13 C63 C53 177.5(3) . . . . ?
C23 C13 C63 C103 179.8(3) . . . . ?
N21 C13 C63 C103 -3.3(5) . . . . ?
C33 C23 C73 C93 63.3(4) . . . . ?
C13 C23 C73 C93 -113.1(3) . . . . ?
C33 C23 C73 C83 -60.9(4) . . . . ?
C13 C23 C73 C83 122.8(3) . . . . ?
C53 C63 C103 C123 -50.9(5) . . . . ?
C13 C63 C103 C123 129.9(4) . . . . ?
C53 C63 C103 C113 74.7(5) . . . . ?
C13 C63 C103 C113 -104.5(4) . . . . ?
C34 Si14 C14 Fe1 -61.3(2) . . . . ?
C24 Si14 C14 Fe1 61.4(3) . . . . ?
C44 Si14 C14 Fe1 179.8(2) . . . . ?
C17 N25 C45 C35 169.1(3) . . . . ?
Fe2 N25 C45 C35 1.5(4) . . . . ?
C17 N25 C45 C55 -11.5(4) . . . . ?
Fe2 N25 C45 C55 -179.1(2) . . . . ?
N25 C45 C35 C25 -4.8(5) . . . . ?
C55 C45 C35 C25 175.8(3) . . . . ?
C16 N15 C25 C35 -170.3(3) . . . . ?
Fe2 N15 C25 C35 0.5(4) . . . . ?
C16 N15 C25 C15 8.6(4) . . . . ?
Fe2 N15 C25 C15 179.4(2) . . . . ?
C45 C35 C25 N15 3.6(5) . . . . ?
C45 C35 C25 C15 -175.3(3) . . . . ?
C25 N15 C16 C26 90.1(3) . . . . ?
Fe2 N15 C16 C26 -81.3(3) . . . . ?
C25 N15 C16 C66 -92.2(3) . . . . ?
Fe2 N15 C16 C66 96.4(3) . . . . ?
C66 C16 C26 C36 -0.4(5) . . . . ?
N15 C16 C26 C36 177.3(3) . . . . ?
C66 C16 C26 C76 178.4(3) . . . . ?
N15 C16 C26 C76 -3.8(5) . . . . ?
C16 C26 C36 C46 0.2(5) . . . . ?
C76 C26 C36 C46 -178.7(3) . . . . ?
C26 C36 C46 C56 -0.2(5) . . . . ?
C36 C46 C56 C66 0.4(5) . . . . ?
C46 C56 C66 C16 -0.7(5) . . . . ?
C46 C56 C66 C106 -178.7(3) . . . . ?
C26 C16 C66 C56 0.7(5) . . . . ?
N15 C16 C66 C56 -177.0(3) . . . . ?
C26 C16 C66 C106 178.7(3) . . . . ?
N15 C16 C66 C106 1.0(4) . . . . ?
C36 C26 C76 C96 -64.1(4) . . . . ?
C16 C26 C76 C96 117.0(4) . . . . ?
C36 C26 C76 C86 57.6(5) . . . . ?
C16 C26 C76 C86 -121.2(4) . . . . ?
C56 C66 C106 C116 -52.7(4) . . . . ?
C16 C66 C106 C116 129.3(3) . . . . ?
C56 C66 C106 C126 71.2(4) . . . . ?
C16 C66 C106 C126 -106.8(3) . . . . ?
C45 N25 C17 C67 93.6(3) . . . . ?
Fe2 N25 C17 C67 -98.2(3) . . . . ?
C45 N25 C17 C27 -88.6(3) . . . . ?
Fe2 N25 C17 C27 79.6(3) . . . . ?
C67 C17 C27 C37 -3.3(4) . . . . ?
N25 C17 C27 C37 178.9(3) . . . . ?
C67 C17 C27 C77 175.0(3) . . . . ?
N25 C17 C27 C77 -2.7(4) . . . . ?
C17 C27 C37 C47 2.1(5) . . . . ?
C77 C27 C37 C47 -176.3(3) . . . . ?
C27 C37 C47 C57 0.4(5) . . . . ?
C37 C47 C57 C67 -1.7(5) . . . . ?
C47 C57 C67 C17 0.4(5) . . . . ?
C47 C57 C67 C107 180.0(3) . . . . ?
C27 C17 C67 C57 2.1(4) . . . . ?
N25 C17 C67 C57 179.8(3) . . . . ?
C27 C17 C67 C107 -177.4(3) . . . . ?
N25 C17 C67 C107 0.3(4) . . . . ?
C37 C27 C77 C87 -79.3(4) . . . . ?
C17 C27 C77 C87 102.4(4) . . . . ?
C37 C27 C77 C97 46.3(4) . . . . ?
C17 C27 C77 C97 -132.0(4) . . . . ?
C57 C67 C107 C117 -66.0(4) . . . . ?
C17 C67 C107 C117 113.6(4) . . . . ?
C57 C67 C107 C127 57.1(5) . . . . ?
C17 C67 C107 C127 -123.3(4) . . . . ?
C64 Si C68 Fe2 60.6(3) . . . . ?
C71 Si C68 Fe2 -62.6(3) . . . . ?
C69 Si C68 Fe2 179.0(2) . . . . ?
C120 O10 C10 C20 -174.2(3) . . . . ?
K10 O10 C10 C20 49.8(3) . . . . ?
C30 O20 C20 C10 175.5(3) . . . . ?
K10 O20 C20 C10 47.0(3) . . . . ?
O10 C10 C20 O20 -64.4(4) . . . . ?
C20 O20 C30 C40 173.0(3) . . . . ?
K10 O20 C30 C40 -57.1(3) . . . . ?
C50 O30 C40 C30 -178.3(3) . . . . ?
K10 O30 C40 C30 -39.9(3) . . . . ?
O20 C30 C40 O30 64.8(3) . . . . ?
C40 O30 C50 C60 -177.9(3) . . . . ?
K10 O30 C50 C60 43.4(3) . . . . ?
C70 O40 C60 C50 -175.7(3) . . . . ?
K10 O40 C60 C50 52.5(3) . . . . ?
O30 C50 C60 O40 -63.3(3) . . . . ?
C60 O40 C70 C80 -177.0(3) . . . . ?
K10 O40 C70 C80 -45.0(3) . . . . ?
C90 O50 C80 C70 170.5(3) . . . . ?
K10 O50 C80 C70 -53.5(3) . . . . ?
C90 O50 C80 K10 -136.0(3) . . . . ?
O40 C70 C80 O50 67.0(3) . . . . ?
O40 C70 C80 K10 30.9(2) . . . . ?
C80 O50 C90 C100 171.6(3) . . . . ?
K10 O50 C90 C100 38.5(3) . . . . ?
C110 O60 C100 C90 -178.9(3) . . . . ?
K10 O60 C100 C90 58.7(3) . . . . ?
O50 C90 C100 O60 -65.7(3) . . . . ?
C100 O60 C110 C120 -177.4(3) . . . . ?
K10 O60 C110 C120 -55.0(3) . . . . ?
C10 O10 C120 C110 178.4(3) . . . . ?
K10 O10 C120 C110 -45.7(3) . . . . ?
O60 C110 C120 O10 68.8(3) . . . . ?
C130 O70 C160 C150 -35.5(4) . . . . ?
K10 O70 C160 C150 127.7(3) . . . . ?
O70 C160 C150 C140 36.4(5) . . . . ?
C160 C150 C140 C130 -23.1(5) . . . . ?
C160 O70 C130 C140 20.6(5) . . . . ?
K10 O70 C130 C140 -139.2(3) . . . . ?
C150 C140 C130 O70 2.8(5) . . . . ?
C200 O80 C170 C180 7.2(4) . . . . ?
K10 O80 C170 C180 144.6(3) . . . . ?
O80 C170 C180 C190 -21.7(5) . . . . ?
C170 C180 C190 C200 28.0(6) . . . . ?
C170 O80 C200 C190 10.2(5) . . . . ?
K10 O80 C200 C190 -125.4(4) . . . . ?
C180 C190 C200 O80 -24.2(6) . . . . ?
C320 O90 C210 C220 179.4(3) . . . . ?
K20 O90 C210 C220 -46.6(3) . . . . ?
C230 O100 C220 C210 174.9(3) . . . . ?
K20 O100 C220 C210 -49.6(3) . . . . ?
O90 C210 C220 O100 64.0(4) . . . . ?
C220 O100 C230 C240 175.6(3) . . . . ?
K20 O100 C230 C240 41.0(3) . . . . ?
C250 O110 C240 C230 -170.2(3) . . . . ?
K20 O110 C240 C230 56.1(3) . . . . ?
C250 O110 C240 K20 133.7(3) . . . . ?
O100 C230 C240 O110 -64.5(3) . . . . ?
O100 C230 C240 K20 -27.8(2) . . . . ?
C240 O110 C250 C260 -174.3(3) . . . . ?
K20 O110 C250 C260 -42.0(3) . . . . ?
C270 O120 C260 C250 178.1(3) . . . . ?
K20 O120 C260 C250 -57.0(3) . . . . ?
C270 O120 C260 K20 -124.9(3) . . . . ?
O110 C250 C260 O120 67.6(3) . . . . ?
O110 C250 C260 K20 28.2(2) . . . . ?
C260 O120 C270 C280 176.4(3) . . . . ?
K20 O120 C270 C280 52.7(3) . . . . ?
C290 O130 C280 C270 -176.4(3) . . . . ?
K20 O130 C280 C270 48.1(3) . . . . ?
O120 C270 C280 O130 -68.3(3) . . . . ?
C280 O130 C290 C300 174.8(3) . . . . ?
K20 O130 C290 C300 -49.9(3) . . . . ?
C310 O140 C300 C290 -177.2(3) . . . . ?
K20 O140 C300 C290 -45.7(4) . . . . ?
O130 C290 C300 O140 63.0(4) . . . . ?
C300 O140 C310 C320 -176.9(4) . . . . ?
K20 O140 C310 C320 50.2(4) . . . . ?
C210 O90 C320 C310 179.2(3) . . . . ?
K20 O90 C320 C310 45.0(4) . . . . ?
O140 C310 C320 O90 -64.2(5) . . . . ?
C360 O150 C330 C340 -27.3(4) . . . . ?
K20 O150 C330 C340 117.4(3) . . . . ?
O150 C330 C340 C350 13.3(4) . . . . ?
C330 C340 C350 C360 5.0(5) . . . . ?
C330 O150 C360 C350 30.8(4) . . . . ?
K20 O150 C360 C350 -112.8(3) . . . . ?
C340 C350 C360 O150 -21.5(5) . . . . ?
C400 O160 C370 C380 15.3(5) . . . . ?
K20 O160 C370 C380 168.1(3) . . . . ?
O160 C370 C380 C390 10.5(5) . . . . ?
C370 C380 C390 C400 -31.4(6) . . . . ?
C370 O160 C400 C390 -35.9(6) . . . . ?
K20 O160 C400 C390 164.1(3) . . . . ?
C370 O160 C400 K20 159.9(5) . . . . ?
C380 C390 C400 O160 40.4(6) . . . . ?
C380 C390 C400 K20 62.8(9) . . . . ?
C440 O170 C410 C420 -6.6(6) . . . . ?
O170 C410 C420 C430 -13.7(6) . . . . ?
C410 C420 C430 C440 27.6(5) . . . . ?
C410 O170 C440 C430 24.7(5) . . . . ?
C420 C430 C440 O170 -32.4(4) . . . . ?
C450 O180 C480 C470 -28.7(6) . . . . ?
O180 C480 C470 C460 33.3(6) . . . . ?
C480 C470 C460 C450 -25.0(7) . . . . ?
C480 O180 C450 C460 13.0(6) . . . . ?
C470 C460 C450 O180 8.7(7) . . . . ?
