#------------------------------------------------------------------------------
#$Date: 2025-07-06 19:33:34 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300899 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/81/7718191.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_7718191
loop_
_publ_author_name
'Zinke, Julian'
'Bruhn, Clemens'
'Demeshko, Serhiy'
'Siemeling, Ulrich'
_publ_section_title
;
 The “pogo stick” complex [FeCp*{N(SiMe3)2}]: spin state
 properties, adduct formation with Lewis bases, and reactivity towards
 weakly Brønsted acidic protonated NHCs
;
_journal_issue                   14
_journal_name_full               'Dalton Transactions'
_journal_page_first              5812
_journal_page_last               5828
_journal_paper_doi               10.1039/D5DT00300H
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C23 H43 Fe N3 Si2'
_chemical_formula_sum            'C23 H43 Fe N3 Si2'
_chemical_formula_weight         473.63
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-08-07
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-02-05 deposited with the CCDC.	2025-03-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.754(2)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   18.9537(4)
_cell_length_b                   19.2088(4)
_cell_length_c                   29.7352(6)
_cell_measurement_reflns_used    67877
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.40
_cell_measurement_theta_min      1.39
_cell_volume                     10699.8(4)
_computing_cell_refinement
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_data_reduction
;
X-Area Integrate 1.71.0.0 (STOE, 2016)
X-Area LANA 1.71.4.0 (STOE, 2017)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.77, Darmstadt 2016
;
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
 308 frames, detector distance = 120 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2, 0.6 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            30799
_diffrn_reflns_point_group_measured_fraction_full 0.898
_diffrn_reflns_point_group_measured_fraction_max 0.895
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.386
_diffrn_source                   'Genix Mo HF'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.667
_exptl_absorpt_correction_T_max  0.8786
_exptl_absorpt_correction_T_min  0.5141
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4096
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.237
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.132
_refine_diff_density_min         -0.873
_refine_diff_density_rms         0.097
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_coef       0.00115(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1098
_refine_ls_number_reflns         18847
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0619
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1148P)²+31.1269P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1589
_refine_ls_wR_factor_ref         0.1910
_reflns_Friedel_coverage         0.791
_reflns_Friedel_fraction_full    0.797
_reflns_Friedel_fraction_max     0.791
_reflns_number_gt                16368
_reflns_number_total             18847
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt00300h2.cif
_cod_data_source_block           i3010
_cod_depositor_comments
'Adding full bibliography for 7718189--7718202.cif.'
_cod_database_code               7718191
_shelx_shelxl_version_number     2019/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.930
_shelx_estimated_absorpt_t_min   0.815
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C14(H14), C15(H15), C34(H34), C35(H35), C37(H37),
 C38(H38), C57(H57), C58(H58), C60(H60), C61(H61), C80(H80), C81(H81), C83(H83),
  C84(H84)
2.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,
 H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C39(H39A,H39B,H39C),
 C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,
 H43C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C52(H52A,
 H52B,H52C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C),
 C56(H56A,H56B,H56C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C64(H64A,H64B,
 H64C), C65(H65A,H65B,H65C), C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C68(H68A,
 H68B,H68C), C69(H69A,H69B,H69C), C75(H75A,H75B,H75C), C76(H76A,H76B,H76C),
 C77(H77A,H77B,H77C), C78(H78A,H78B,H78C), C79(H79A,H79B,H79C), C85(H85A,H85B,
 H85C), C86(H86A,H86B,H86C), C87(H87A,H87B,H87C), C88(H88A,H88B,H88C), C89(H89A,
 H89B,H89C), C90(H90A,H90B,H90C), C91(H91A,H91B,H91C), C92(H92A,H92B,H92C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, 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 0.39893(5) 0.65458(6) 0.63581(4) 0.0363(3) Uani 1 1 d . . . . .
Si1 Si 0.36533(12) 0.79232(12) 0.68537(7) 0.0384(5) Uani 1 1 d . . . . .
Si2 Si 0.34291(12) 0.79158(12) 0.58338(8) 0.0385(5) Uani 1 1 d . . . . .
N1 N 0.3681(4) 0.7517(4) 0.6342(2) 0.0380(15) Uani 1 1 d . . . . .
N2 N 0.3018(4) 0.5967(4) 0.6292(2) 0.0400(15) Uani 1 1 d . . . . .
N3 N 0.1190(4) 0.4711(4) 0.6110(3) 0.0540(19) Uani 1 1 d . . . . .
C1 C 0.5178(5) 0.6472(6) 0.6314(3) 0.049(2) Uani 1 1 d . . . . .
C2 C 0.5089(4) 0.6236(5) 0.6746(3) 0.045(2) Uani 1 1 d . . . . .
C3 C 0.4689(5) 0.5594(5) 0.6693(3) 0.0427(19) Uani 1 1 d . . . . .
C4 C 0.4551(5) 0.5453(5) 0.6225(3) 0.045(2) Uani 1 1 d . . . . .
C5 C 0.4841(5) 0.5984(5) 0.5985(3) 0.045(2) Uani 1 1 d . . . . .
C6 C 0.5581(6) 0.7109(6) 0.6217(5) 0.068(3) Uani 1 1 d . . . . .
H6A H 0.564394 0.711098 0.589556 0.102 Uiso 1 1 calc R U . . .
H6B H 0.604992 0.711035 0.640848 0.102 Uiso 1 1 calc R U . . .
H6C H 0.531404 0.752481 0.628188 0.102 Uiso 1 1 calc R U . . .
C7 C 0.5423(6) 0.6535(6) 0.7193(4) 0.065(3) Uani 1 1 d . . . . .
H7A H 0.549344 0.703651 0.715888 0.098 Uiso 1 1 calc R U . . .
H7B H 0.588478 0.631033 0.729070 0.098 Uiso 1 1 calc R U . . .
H7C H 0.510874 0.645398 0.742040 0.098 Uiso 1 1 calc R U . . .
C8 C 0.4483(6) 0.5158(6) 0.7062(4) 0.063(3) Uani 1 1 d . . . . .
H8A H 0.443130 0.545246 0.732415 0.095 Uiso 1 1 calc R U . . .
H8B H 0.485364 0.480762 0.715219 0.095 Uiso 1 1 calc R U . . .
H8C H 0.402886 0.492531 0.695434 0.095 Uiso 1 1 calc R U . . .
C9 C 0.4161(6) 0.4826(6) 0.6014(4) 0.060(3) Uani 1 1 d . . . . .
H9A H 0.395488 0.456765 0.624683 0.091 Uiso 1 1 calc R U . . .
H9B H 0.449464 0.452495 0.588294 0.091 Uiso 1 1 calc R U . . .
H9C H 0.377833 0.497471 0.577349 0.091 Uiso 1 1 calc R U . . .
C10 C 0.4871(6) 0.5960(7) 0.5486(4) 0.069(3) Uani 1 1 d . . . . .
H10A H 0.438543 0.592079 0.531782 0.103 Uiso 1 1 calc R U . . .
H10B H 0.515257 0.555630 0.541761 0.103 Uiso 1 1 calc R U . . .
H10C H 0.509337 0.638696 0.539399 0.103 Uiso 1 1 calc R U . . .
C11 C 0.2720(4) 0.5733(4) 0.6642(3) 0.0405(17) Uani 1 1 d . . . . .
H11 H 0.294288 0.585298 0.693993 0.049 Uiso 1 1 calc R U . . .
C12 C 0.2117(5) 0.5331(5) 0.6602(3) 0.0444(19) Uani 1 1 d . . . . .
H12 H 0.192698 0.519121 0.686557 0.053 Uiso 1 1 calc R U . . .
C13 C 0.1782(5) 0.5127(5) 0.6166(3) 0.0440(19) Uani 1 1 d . . . . .
C14 C 0.2087(5) 0.5367(5) 0.5797(3) 0.045(2) Uani 1 1 d . . . . .
H14 H 0.188287 0.524797 0.549523 0.055 Uiso 1 1 calc R U . . .
C15 C 0.2688(5) 0.5781(5) 0.5876(3) 0.0435(18) Uani 1 1 d . . . . .
H15 H 0.288219 0.594568 0.561913 0.052 Uiso 1 1 calc R U . . .
C16 C 0.0828(6) 0.4563(6) 0.6487(4) 0.060(3) Uani 1 1 d . . . . .
H16A H 0.115048 0.431296 0.672199 0.089 Uiso 1 1 calc R U . . .
H16B H 0.040789 0.427348 0.638511 0.089 Uiso 1 1 calc R U . . .
H16C H 0.067657 0.499943 0.661385 0.089 Uiso 1 1 calc R U . . .
C17 C 0.0862(5) 0.4504(5) 0.5661(4) 0.056(2) Uani 1 1 d . . . . .
H17A H 0.061444 0.490289 0.550355 0.084 Uiso 1 1 calc R U . . .
H17B H 0.051865 0.412921 0.568456 0.084 Uiso 1 1 calc R U . . .
H17C H 0.123059 0.433760 0.548837 0.084 Uiso 1 1 calc R U . . .
C18 C 0.3537(5) 0.7269(5) 0.7305(3) 0.050(2) Uani 1 1 d . . . . .
H18A H 0.306011 0.706159 0.723843 0.075 Uiso 1 1 calc R U . . .
H18B H 0.359210 0.749967 0.760187 0.075 Uiso 1 1 calc R U . . .
H18C H 0.389859 0.690281 0.730957 0.075 Uiso 1 1 calc R U . . .
C19 C 0.2882(5) 0.8550(5) 0.6847(3) 0.051(2) Uani 1 1 d . . . . .
H19A H 0.292194 0.892222 0.662650 0.076 Uiso 1 1 calc R U . . .
H19B H 0.289442 0.875302 0.715052 0.076 Uiso 1 1 calc R U . . .
H19C H 0.243097 0.830101 0.676039 0.076 Uiso 1 1 calc R U . . .
C20 C 0.4494(5) 0.8415(5) 0.7055(3) 0.052(2) Uani 1 1 d . . . . .
H20A H 0.490717 0.812530 0.701933 0.078 Uiso 1 1 calc R U . . .
H20B H 0.451134 0.853690 0.737687 0.078 Uiso 1 1 calc R U . . .
H20C H 0.450402 0.884163 0.687528 0.078 Uiso 1 1 calc R U . . .
C21 C 0.2451(5) 0.7928(6) 0.5654(3) 0.055(2) Uani 1 1 d . . . . .
H21A H 0.226299 0.745332 0.566361 0.082 Uiso 1 1 calc R U . . .
H21B H 0.234272 0.810954 0.534358 0.082 Uiso 1 1 calc R U . . .
H21C H 0.222908 0.822588 0.586065 0.082 Uiso 1 1 calc R U . . .
C22 C 0.3759(6) 0.8823(6) 0.5819(4) 0.063(3) Uani 1 1 d . . . . .
H22A H 0.353296 0.911084 0.602826 0.095 Uiso 1 1 calc R U . . .
H22B H 0.364060 0.900736 0.550900 0.095 Uiso 1 1 calc R U . . .
H22C H 0.427804 0.882926 0.591017 0.095 Uiso 1 1 calc R U . . .
C23 C 0.3791(6) 0.7457(6) 0.5368(3) 0.058(3) Uani 1 1 d . . . . .
H23A H 0.431284 0.744252 0.543628 0.086 Uiso 1 1 calc R U . . .
H23B H 0.364685 0.770552 0.508055 0.086 Uiso 1 1 calc R U . . .
H23C H 0.360292 0.698096 0.534049 0.086 Uiso 1 1 calc R U . . .
Fe2 Fe 0.26421(5) 0.59861(6) 0.37697(4) 0.0365(3) Uani 1 1 d . . . . .
Si3 Si 0.32017(12) 0.46135(12) 0.42854(7) 0.0383(5) Uani 1 1 d . . . . .
Si4 Si 0.30296(12) 0.46354(12) 0.32660(7) 0.0379(5) Uani 1 1 d . . . . .
N4 N 0.2959(4) 0.5017(4) 0.3777(2) 0.0379(15) Uani 1 1 d . . . . .
N5 N 0.3608(4) 0.6566(4) 0.3857(2) 0.0390(15) Uani 1 1 d . . . . .
N6 N 0.5455(4) 0.7805(4) 0.4026(3) 0.0472(17) Uani 1 1 d . . . . .
C24 C 0.1779(5) 0.6557(5) 0.4120(3) 0.046(2) Uani 1 1 d . . . . .
C25 C 0.1439(4) 0.6034(5) 0.3817(3) 0.048(2) Uani 1 1 d . . . . .
C26 C 0.1522(5) 0.6222(6) 0.3366(3) 0.050(2) Uani 1 1 d . . . . .
C27 C 0.1904(5) 0.6873(5) 0.3394(3) 0.046(2) Uani 1 1 d . . . . .
C28 C 0.2050(5) 0.7070(5) 0.3854(3) 0.048(2) Uani 1 1 d . . . . .
C29 C 0.1772(6) 0.6623(7) 0.4622(3) 0.066(3) Uani 1 1 d . . . . .
H29A H 0.159012 0.619109 0.473734 0.099 Uiso 1 1 calc R U . . .
H29B H 0.146290 0.701190 0.467946 0.099 Uiso 1 1 calc R U . . .
H29C H 0.225807 0.670907 0.477739 0.099 Uiso 1 1 calc R U . . .
C30 C 0.1056(6) 0.5393(7) 0.3947(4) 0.068(3) Uani 1 1 d . . . . .
H30A H 0.131004 0.497570 0.386971 0.103 Uiso 1 1 calc R U . . .
H30B H 0.056770 0.538719 0.378089 0.103 Uiso 1 1 calc R U . . .
H30C H 0.104037 0.539863 0.427499 0.103 Uiso 1 1 calc R U . . .
C31 C 0.1186(5) 0.5867(6) 0.2941(4) 0.060(3) Uani 1 1 d . . . . .
H31A H 0.145947 0.597300 0.269473 0.090 Uiso 1 1 calc R U . . .
H31B H 0.069480 0.603256 0.285741 0.090 Uiso 1 1 calc R U . . .
H31C H 0.118454 0.536313 0.299123 0.090 Uiso 1 1 calc R U . . .
C32 C 0.2078(6) 0.7270(5) 0.2993(3) 0.054(2) Uani 1 1 d . . . . .
H32A H 0.240097 0.765470 0.309813 0.081 Uiso 1 1 calc R U . . .
H32B H 0.163756 0.745679 0.281913 0.081 Uiso 1 1 calc R U . . .
H32C H 0.230929 0.695960 0.279822 0.081 Uiso 1 1 calc R U . . .
C33 C 0.2444(6) 0.7705(5) 0.4037(3) 0.056(3) Uani 1 1 d . . . . .
H33A H 0.267466 0.761757 0.434997 0.084 Uiso 1 1 calc R U . . .
H33B H 0.210830 0.809409 0.403505 0.084 Uiso 1 1 calc R U . . .
H33C H 0.280693 0.782207 0.384777 0.084 Uiso 1 1 calc R U . . .
C34 C 0.3949(5) 0.6750(5) 0.4269(3) 0.0420(18) Uani 1 1 d . . . . .
H34 H 0.376114 0.658496 0.452802 0.050 Uiso 1 1 calc R U . . .
C35 C 0.4552(4) 0.7160(5) 0.4344(3) 0.0425(19) Uani 1 1 d . . . . .
H35 H 0.475834 0.728016 0.464486 0.051 Uiso 1 1 calc R U . . .
C36 C 0.4857(4) 0.7399(4) 0.3973(3) 0.0403(18) Uani 1 1 d . . . . .
C37 C 0.4505(5) 0.7209(4) 0.3539(3) 0.0423(18) Uani 1 1 d . . . . .
H37 H 0.468446 0.735527 0.327326 0.051 Uiso 1 1 calc R U . . .
C38 C 0.3905(4) 0.6814(4) 0.3507(3) 0.0405(18) Uani 1 1 d . . . . .
H38 H 0.367456 0.670291 0.320897 0.049 Uiso 1 1 calc R U . . .
C39 C 0.5780(5) 0.8036(5) 0.4479(3) 0.051(2) Uani 1 1 d . . . . .
H39A H 0.542068 0.827488 0.462795 0.076 Uiso 1 1 calc R U . . .
H39B H 0.617336 0.835631 0.445188 0.076 Uiso 1 1 calc R U . . .
H39C H 0.596296 0.763179 0.466174 0.076 Uiso 1 1 calc R U . . .
C40 C 0.5813(6) 0.7961(6) 0.3643(4) 0.056(2) Uani 1 1 d . . . . .
H40A H 0.590232 0.752796 0.348723 0.084 Uiso 1 1 calc R U . . .
H40B H 0.626805 0.819268 0.375114 0.084 Uiso 1 1 calc R U . . .
H40C H 0.551202 0.826857 0.343204 0.084 Uiso 1 1 calc R U . . .
C41 C 0.2802(5) 0.5050(6) 0.4749(3) 0.052(2) Uani 1 1 d . . . . .
H41A H 0.294652 0.554042 0.476825 0.079 Uiso 1 1 calc R U . . .
H41B H 0.296943 0.481908 0.503937 0.079 Uiso 1 1 calc R U . . .
H41C H 0.228037 0.501990 0.468204 0.079 Uiso 1 1 calc R U . . .
C42 C 0.2875(6) 0.3693(6) 0.4276(3) 0.059(3) Uani 1 1 d . . . . .
H42A H 0.235253 0.368837 0.420854 0.089 Uiso 1 1 calc R U . . .
H42B H 0.302830 0.347789 0.457396 0.089 Uiso 1 1 calc R U . . .
H42C H 0.307297 0.343119 0.404168 0.089 Uiso 1 1 calc R U . . .
C43 C 0.4188(5) 0.4618(5) 0.4475(3) 0.049(2) Uani 1 1 d . . . . .
H43A H 0.442218 0.434708 0.426023 0.073 Uiso 1 1 calc R U . . .
H43B H 0.429510 0.441098 0.477850 0.073 Uiso 1 1 calc R U . . .
H43C H 0.436371 0.509840 0.448419 0.073 Uiso 1 1 calc R U . . .
C44 C 0.2232(5) 0.4077(5) 0.3049(3) 0.050(2) Uani 1 1 d . . . . .
H44A H 0.217989 0.371225 0.327158 0.075 Uiso 1 1 calc R U . . .
H44B H 0.230007 0.386337 0.275942 0.075 Uiso 1 1 calc R U . . .
H44C H 0.180106 0.436680 0.300266 0.075 Uiso 1 1 calc R U . . .
C45 C 0.3122(5) 0.5313(5) 0.2824(3) 0.048(2) Uani 1 1 d . . . . .
H45A H 0.279167 0.569740 0.285246 0.072 Uiso 1 1 calc R U . . .
H45B H 0.300873 0.510559 0.252026 0.072 Uiso 1 1 calc R U . . .
H45C H 0.361252 0.548903 0.286798 0.072 Uiso 1 1 calc R U . . .
C46 C 0.3828(5) 0.4057(5) 0.3284(3) 0.045(2) Uani 1 1 d . . . . .
H46A H 0.426221 0.432490 0.338777 0.068 Uiso 1 1 calc R U . . .
H46B H 0.384773 0.387162 0.297915 0.068 Uiso 1 1 calc R U . . .
H46C H 0.379219 0.367059 0.349488 0.068 Uiso 1 1 calc R U . . .
Fe3 Fe 0.45159(5) 0.21994(6) 0.63036(4) 0.0355(3) Uani 1 1 d . . . . .
Si5 Si 0.31914(12) 0.26794(12) 0.67577(7) 0.0387(5) Uani 1 1 d . . . . .
Si6 Si 0.30463(11) 0.25420(12) 0.57324(7) 0.0373(5) Uani 1 1 d . . . . .
N7 N 0.3525(4) 0.2519(4) 0.6266(2) 0.0385(15) Uani 1 1 d . . . . .
N8 N 0.5102(3) 0.3113(4) 0.6191(2) 0.0379(15) Uani 1 1 d . . . . .
N9 N 0.6481(4) 0.4776(4) 0.6029(2) 0.0437(16) Uani 1 1 d . . . . .
C47 C 0.5242(5) 0.1431(5) 0.6787(3) 0.047(2) Uani 1 1 d . . . . .
C48 C 0.4654(5) 0.1072(4) 0.6550(3) 0.0418(19) Uani 1 1 d . . . . .
C49 C 0.4703(5) 0.1078(4) 0.6080(3) 0.0396(18) Uani 1 1 d . . . . .
C50 C 0.5337(5) 0.1439(5) 0.6023(3) 0.0427(19) Uani 1 1 d . . . . .
C51 C 0.5662(5) 0.1651(5) 0.6463(3) 0.048(2) Uani 1 1 d . . . . .
C52 C 0.5435(7) 0.1501(6) 0.7291(4) 0.066(3) Uani 1 1 d . . . . .
H52A H 0.565495 0.195725 0.736443 0.099 Uiso 1 1 calc R U . . .
H52B H 0.577402 0.113361 0.740644 0.099 Uiso 1 1 calc R U . . .
H52C H 0.500407 0.145815 0.743381 0.099 Uiso 1 1 calc R U . . .
C53 C 0.4100(6) 0.0675(5) 0.6755(4) 0.057(2) Uani 1 1 d . . . . .
H53A H 0.402872 0.089288 0.704231 0.086 Uiso 1 1 calc R U . . .
H53B H 0.425921 0.019308 0.681130 0.086 Uiso 1 1 calc R U . . .
H53C H 0.364885 0.067859 0.654371 0.086 Uiso 1 1 calc R U . . .
C54 C 0.4213(5) 0.0702(5) 0.5714(3) 0.047(2) Uani 1 1 d . . . . .
H54A H 0.371934 0.074486 0.577128 0.071 Uiso 1 1 calc R U . . .
H54B H 0.434567 0.020878 0.571359 0.071 Uiso 1 1 calc R U . . .
H54C H 0.425450 0.090720 0.541700 0.071 Uiso 1 1 calc R U . . .
C55 C 0.5608(5) 0.1546(5) 0.5585(3) 0.052(2) Uani 1 1 d . . . . .
H55A H 0.520526 0.163436 0.534318 0.077 Uiso 1 1 calc R U . . .
H55B H 0.586416 0.112896 0.551079 0.077 Uiso 1 1 calc R U . . .
H55C H 0.593226 0.194649 0.561177 0.077 Uiso 1 1 calc R U . . .
C56 C 0.6367(5) 0.2051(6) 0.6571(4) 0.060(3) Uani 1 1 d . . . . .
H56A H 0.650366 0.222983 0.628765 0.090 Uiso 1 1 calc R U . . .
H56B H 0.673998 0.173795 0.671865 0.090 Uiso 1 1 calc R U . . .
H56C H 0.630752 0.244032 0.677448 0.090 Uiso 1 1 calc R U . . .
C57 C 0.5356(5) 0.3553(4) 0.6534(3) 0.0422(18) Uani 1 1 d . . . . .
H57 H 0.521271 0.347378 0.682252 0.051 Uiso 1 1 calc R U . . .
C58 C 0.5803(5) 0.4104(4) 0.6498(3) 0.0396(17) Uani 1 1 d . . . . .
H58 H 0.595891 0.439044 0.675380 0.048 Uiso 1 1 calc R U . . .
C59 C 0.6025(4) 0.4239(4) 0.6083(3) 0.0374(17) Uani 1 1 d . . . . .
C60 C 0.5760(5) 0.3796(4) 0.5719(3) 0.0412(18) Uani 1 1 d . . . . .
H60 H 0.588840 0.386930 0.542628 0.049 Uiso 1 1 calc R U . . .
C61 C 0.5315(5) 0.3259(5) 0.5791(3) 0.0430(19) Uani 1 1 d . . . . .
H61 H 0.514412 0.296824 0.553915 0.052 Uiso 1 1 calc R U . . .
C62 C 0.6701(6) 0.5262(5) 0.6401(3) 0.051(2) Uani 1 1 d . . . . .
H62A H 0.628063 0.550705 0.647650 0.076 Uiso 1 1 calc R U . . .
H62B H 0.703746 0.559990 0.630759 0.076 Uiso 1 1 calc R U . . .
H62C H 0.693129 0.500524 0.666825 0.076 Uiso 1 1 calc R U . . .
C63 C 0.6722(6) 0.4896(5) 0.5600(3) 0.053(2) Uani 1 1 d . . . . .
H63A H 0.701171 0.450000 0.552766 0.080 Uiso 1 1 calc R U . . .
H63B H 0.701075 0.532125 0.561809 0.080 Uiso 1 1 calc R U . . .
H63C H 0.630882 0.494797 0.536036 0.080 Uiso 1 1 calc R U . . .
C64 C 0.3938(5) 0.2817(6) 0.7240(3) 0.058(3) Uani 1 1 d . . . . .
H64A H 0.430888 0.246626 0.722562 0.087 Uiso 1 1 calc R U . . .
H64B H 0.375421 0.277433 0.752949 0.087 Uiso 1 1 calc R U . . .
H64C H 0.414007 0.328287 0.721673 0.087 Uiso 1 1 calc R U . . .
C65 C 0.2636(5) 0.1941(5) 0.6926(3) 0.050(2) Uani 1 1 d . . . . .
H65A H 0.223543 0.185483 0.668328 0.074 Uiso 1 1 calc R U . . .
H65B H 0.245352 0.206202 0.720729 0.074 Uiso 1 1 calc R U . . .
H65C H 0.293114 0.152065 0.697648 0.074 Uiso 1 1 calc R U . . .
C66 C 0.2614(6) 0.3468(5) 0.6744(3) 0.055(2) Uani 1 1 d . . . . .
H66A H 0.288620 0.387851 0.667637 0.082 Uiso 1 1 calc R U . . .
H66B H 0.245528 0.352668 0.703990 0.082 Uiso 1 1 calc R U . . .
H66C H 0.219745 0.341179 0.650719 0.082 Uiso 1 1 calc R U . . .
C67 C 0.2427(5) 0.1777(6) 0.5617(3) 0.053(2) Uani 1 1 d . . . . .
H67A H 0.270705 0.134810 0.562070 0.079 Uiso 1 1 calc R U . . .
H67B H 0.213417 0.183279 0.531740 0.079 Uiso 1 1 calc R U . . .
H67C H 0.211651 0.175287 0.585129 0.079 Uiso 1 1 calc R U . . .
C68 C 0.2468(5) 0.3324(6) 0.5599(3) 0.055(2) Uani 1 1 d . . . . .
H68A H 0.207501 0.331057 0.577846 0.082 Uiso 1 1 calc R U . . .
H68B H 0.227405 0.332713 0.527449 0.082 Uiso 1 1 calc R U . . .
H68C H 0.275195 0.374645 0.567531 0.082 Uiso 1 1 calc R U . . .
C69 C 0.3665(4) 0.2529(5) 0.5295(3) 0.0412(18) Uani 1 1 d . . . . .
H69A H 0.391114 0.297824 0.529637 0.062 Uiso 1 1 calc R U . . .
H69B H 0.338922 0.244661 0.499355 0.062 Uiso 1 1 calc R U . . .
H69C H 0.401726 0.215698 0.536769 0.062 Uiso 1 1 calc R U . . .
Fe4 Fe 0.70609(5) 0.53075(6) 0.36820(4) 0.0357(3) Uani 1 1 d . . . . .
Si7 Si 0.85406(12) 0.49311(12) 0.42192(8) 0.0394(5) Uani 1 1 d . . . . .
Si8 Si 0.83339(12) 0.47645(12) 0.31935(8) 0.0403(5) Uani 1 1 d . . . . .
N10 N 0.8043(4) 0.4954(3) 0.3692(2) 0.0377(15) Uani 1 1 d . . . . .
N11 N 0.6455(4) 0.4398(3) 0.3783(2) 0.0378(15) Uani 1 1 d . . . . .
N12 N 0.5115(4) 0.2714(4) 0.3933(3) 0.0467(18) Uani 1 1 d . . . . .
C70 C 0.6291(5) 0.6077(4) 0.3997(3) 0.0387(17) Uani 1 1 d . . . . .
C71 C 0.5931(4) 0.5900(4) 0.3561(3) 0.0422(19) Uani 1 1 d . . . . .
C72 C 0.6344(5) 0.6126(5) 0.3233(3) 0.0423(19) Uani 1 1 d . . . . .
C73 C 0.6963(5) 0.6458(4) 0.3469(3) 0.0396(18) Uani 1 1 d . . . . .
C74 C 0.6939(4) 0.6432(4) 0.3932(3) 0.0338(16) Uani 1 1 d . . . . .
C75 C 0.6033(5) 0.5990(5) 0.4446(3) 0.046(2) Uani 1 1 d . . . . .
H75A H 0.564950 0.564241 0.441593 0.069 Uiso 1 1 calc R U . . .
H75B H 0.585107 0.643557 0.454037 0.069 Uiso 1 1 calc R U . . .
H75C H 0.642835 0.583359 0.467491 0.069 Uiso 1 1 calc R U . . .
C76 C 0.5223(5) 0.5528(5) 0.3458(4) 0.056(3) Uani 1 1 d . . . . .
H76A H 0.528577 0.509268 0.329654 0.085 Uiso 1 1 calc R U . . .
H76B H 0.487966 0.582549 0.326686 0.085 Uiso 1 1 calc R U . . .
H76C H 0.504451 0.542417 0.374292 0.085 Uiso 1 1 calc R U . . .
C77 C 0.6115(6) 0.6084(6) 0.2731(3) 0.055(2) Uani 1 1 d . . . . .
H77A H 0.650245 0.624655 0.257435 0.082 Uiso 1 1 calc R U . . .
H77B H 0.569277 0.637765 0.264510 0.082 Uiso 1 1 calc R U . . .
H77C H 0.599744 0.560066 0.264510 0.082 Uiso 1 1 calc R U . . .
C78 C 0.7537(6) 0.6813(5) 0.3251(3) 0.051(2) Uani 1 1 d . . . . .
H78A H 0.800176 0.674077 0.343944 0.077 Uiso 1 1 calc R U . . .
H78B H 0.743577 0.731244 0.322288 0.077 Uiso 1 1 calc R U . . .
H78C H 0.754500 0.661457 0.294769 0.077 Uiso 1 1 calc R U . . .
C79 C 0.7429(5) 0.6779(5) 0.4306(3) 0.0442(19) Uani 1 1 d . . . . .
H79A H 0.754479 0.645522 0.456090 0.066 Uiso 1 1 calc R U . . .
H79B H 0.719607 0.719294 0.440760 0.066 Uiso 1 1 calc R U . . .
H79C H 0.786910 0.691669 0.419357 0.066 Uiso 1 1 calc R U . . .
C80 C 0.6224(4) 0.4252(4) 0.4174(3) 0.0388(17) Uani 1 1 d . . . . .
H80 H 0.637174 0.455283 0.442386 0.047 Uiso 1 1 calc R U . . .
C81 C 0.5792(4) 0.3703(4) 0.4244(3) 0.0409(18) Uani 1 1 d . . . . .
H81 H 0.565730 0.363046 0.453528 0.049 Uiso 1 1 calc R U . . .
C82 C 0.5552(4) 0.3251(4) 0.3885(3) 0.0372(17) Uani 1 1 d . . . . .
C83 C 0.5793(4) 0.3389(4) 0.3471(3) 0.0401(17) Uani 1 1 d . . . . .
H83 H 0.565378 0.309603 0.321521 0.048 Uiso 1 1 calc R U . . .
C84 C 0.6231(4) 0.3949(4) 0.3437(3) 0.0392(17) Uani 1 1 d . . . . .
H84 H 0.638874 0.402861 0.315283 0.047 Uiso 1 1 calc R U . . .
C85 C 0.4844(6) 0.2589(6) 0.4359(4) 0.057(2) Uani 1 1 d . . . . .
H85A H 0.523953 0.245235 0.459459 0.085 Uiso 1 1 calc R U . . .
H85B H 0.448819 0.221553 0.431627 0.085 Uiso 1 1 calc R U . . .
H85C H 0.462323 0.301541 0.445354 0.085 Uiso 1 1 calc R U . . .
C86 C 0.4913(5) 0.2223(5) 0.3557(3) 0.048(2) Uani 1 1 d . . . . .
H86A H 0.467084 0.247447 0.329102 0.072 Uiso 1 1 calc R U . . .
H86B H 0.459019 0.186949 0.364971 0.072 Uiso 1 1 calc R U . . .
H86C H 0.534193 0.199618 0.348042 0.072 Uiso 1 1 calc R U . . .
C87 C 0.7956(5) 0.4873(5) 0.4673(3) 0.046(2) Uani 1 1 d . . . . .
H87A H 0.761947 0.526322 0.464196 0.070 Uiso 1 1 calc R U . . .
H87B H 0.825272 0.489148 0.497327 0.070 Uiso 1 1 calc R U . . .
H87C H 0.769096 0.443309 0.464178 0.070 Uiso 1 1 calc R U . . .
C88 C 0.9163(6) 0.4177(6) 0.4322(4) 0.060(3) Uani 1 1 d . . . . .
H88A H 0.889897 0.374396 0.424324 0.090 Uiso 1 1 calc R U . . .
H88B H 0.937562 0.416547 0.464352 0.090 Uiso 1 1 calc R U . . .
H88C H 0.954092 0.422435 0.413291 0.090 Uiso 1 1 calc R U . . .
C89 C 0.9114(5) 0.5712(5) 0.4339(3) 0.049(2) Uani 1 1 d . . . . .
H89A H 0.943922 0.574518 0.411293 0.073 Uiso 1 1 calc R U . . .
H89B H 0.939175 0.567361 0.464369 0.073 Uiso 1 1 calc R U . . .
H89C H 0.881380 0.612921 0.432219 0.073 Uiso 1 1 calc R U . . .
C90 C 0.8706(7) 0.3865(6) 0.3172(4) 0.066(3) Uani 1 1 d . . . . .
H90A H 0.918742 0.385024 0.334838 0.099 Uiso 1 1 calc R U . . .
H90B H 0.872861 0.373780 0.285572 0.099 Uiso 1 1 calc R U . . .
H90C H 0.839818 0.353488 0.330235 0.099 Uiso 1 1 calc R U . . .
C91 C 0.9054(6) 0.5368(6) 0.3066(4) 0.062(3) Uani 1 1 d . . . . .
H91A H 0.888920 0.585044 0.307520 0.093 Uiso 1 1 calc R U . . .
H91B H 0.916962 0.526536 0.276242 0.093 Uiso 1 1 calc R U . . .
H91C H 0.948145 0.530382 0.329312 0.093 Uiso 1 1 calc R U . . .
C92 C 0.7602(6) 0.4830(6) 0.2697(3) 0.055(2) Uani 1 1 d . . . . .
H92A H 0.727728 0.443348 0.269957 0.083 Uiso 1 1 calc R U . . .
H92B H 0.780725 0.482735 0.241417 0.083 Uiso 1 1 calc R U . . .
H92C H 0.733704 0.526433 0.271815 0.083 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'
N N 0.0061 0.0033 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 -2 1 0.1120
2 2 -1 0.1690
-2 2 1 0.1470
4 -5 -2 0.1750
0 0 1 0.0570
0 0 -1 0.0520
-2 2 -5 0.0830
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
N1 Fe1 N2 104.1(3) . . ?
N1 Fe1 C1 110.7(3) . . ?
N1 Fe1 C2 120.3(3) . . ?
N1 Fe1 C3 152.5(3) . . ?
N1 Fe1 C4 164.8(3) . . ?
N1 Fe1 C5 130.6(3) . . ?
N2 Fe1 C1 143.9(3) . . ?
N2 Fe1 C2 127.9(3) . . ?
N2 Fe1 C3 93.3(3) . . ?
N2 Fe1 C4 85.9(3) . . ?
N2 Fe1 C5 111.2(3) . . ?
C1 Fe1 C2 35.5(3) . . ?
C1 Fe1 C3 59.0(3) . . ?
C1 Fe1 C4 58.2(4) . . ?
C1 Fe1 C5 36.0(3) . . ?
C2 Fe1 C3 35.8(3) . . ?
C2 Fe1 C4 57.9(3) . . ?
C2 Fe1 C5 59.0(3) . . ?
C3 Fe1 C4 33.9(3) . . ?
C5 Fe1 C3 57.8(3) . . ?
C5 Fe1 C4 34.2(3) . . ?
N1 Si1 C18 110.6(4) . . ?
N1 Si1 C19 114.0(4) . . ?
N1 Si1 C20 112.0(4) . . ?
C18 Si1 C19 105.1(5) . . ?
C20 Si1 C18 107.2(4) . . ?
C20 Si1 C19 107.5(5) . . ?
N1 Si2 C21 113.3(4) . . ?
N1 Si2 C22 113.3(4) . . ?
N1 Si2 C23 111.4(4) . . ?
C21 Si2 C22 108.0(5) . . ?
C21 Si2 C23 104.9(5) . . ?
C22 Si2 C23 105.3(6) . . ?
Si1 N1 Fe1 117.5(4) . . ?
Si2 N1 Fe1 119.6(4) . . ?
Si2 N1 Si1 122.8(4) . . ?
C11 N2 Fe1 124.3(6) . . ?
C11 N2 C15 115.7(8) . . ?
C15 N2 Fe1 119.8(6) . . ?
C13 N3 C16 120.2(9) . . ?
C13 N3 C17 120.4(9) . . ?
C16 N3 C17 118.8(9) . . ?
C2 C1 Fe1 73.1(5) . . ?
C2 C1 C5 108.3(9) . . ?
C2 C1 C6 125.5(10) . . ?
C5 C1 Fe1 74.8(5) . . ?
C5 C1 C6 126.2(10) . . ?
C6 C1 Fe1 119.9(7) . . ?
C1 C2 Fe1 71.4(5) . . ?
C1 C2 C3 108.0(8) . . ?
C1 C2 C7 126.7(10) . . ?
C3 C2 Fe1 75.2(4) . . ?
C3 C2 C7 124.8(9) . . ?
C7 C2 Fe1 125.0(7) . . ?
C2 C3 Fe1 69.0(4) . . ?
C2 C3 C8 126.5(9) . . ?
C4 C3 Fe1 74.1(5) . . ?
C4 C3 C2 106.9(8) . . ?
C4 C3 C8 126.6(9) . . ?
C8 C3 Fe1 123.4(6) . . ?
C3 C4 Fe1 71.9(5) . . ?
C3 C4 C5 109.6(8) . . ?
C3 C4 C9 125.2(10) . . ?
C5 C4 Fe1 70.6(5) . . ?
C5 C4 C9 125.1(9) . . ?
C9 C4 Fe1 124.5(6) . . ?
C1 C5 Fe1 69.2(5) . . ?
C1 C5 C10 128.2(10) . . ?
C4 C5 Fe1 75.1(5) . . ?
C4 C5 C1 107.1(8) . . ?
C4 C5 C10 124.1(10) . . ?
C10 C5 Fe1 127.9(6) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 H11 117.7 . . ?
N2 C11 C12 124.6(8) . . ?
C12 C11 H11 117.7 . . ?
C11 C12 H12 120.3 . . ?
C11 C12 C13 119.4(9) . . ?
C13 C12 H12 120.3 . . ?
N3 C13 C12 121.5(9) . . ?
N3 C13 C14 121.9(9) . . ?
C14 C13 C12 116.6(8) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119.2(8) . . ?
C15 C14 H14 120.4 . . ?
N2 C15 C14 124.4(9) . . ?
N2 C15 H15 117.8 . . ?
C14 C15 H15 117.8 . . ?
N3 C16 H16A 109.5 . . ?
N3 C16 H16B 109.5 . . ?
N3 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N3 C17 H17A 109.5 . . ?
N3 C17 H17B 109.5 . . ?
N3 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si1 C18 H18A 109.5 . . ?
Si1 C18 H18B 109.5 . . ?
Si1 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si1 C19 H19A 109.5 . . ?
Si1 C19 H19B 109.5 . . ?
Si1 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si1 C20 H20A 109.5 . . ?
Si1 C20 H20B 109.5 . . ?
Si1 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si2 C21 H21A 109.5 . . ?
Si2 C21 H21B 109.5 . . ?
Si2 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si2 C22 H22A 109.5 . . ?
Si2 C22 H22B 109.5 . . ?
Si2 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si2 C23 H23A 109.5 . . ?
Si2 C23 H23B 109.5 . . ?
Si2 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N4 Fe2 N5 103.9(3) . . ?
N4 Fe2 C24 132.5(3) . . ?
N4 Fe2 C25 110.0(3) . . ?
N4 Fe2 C26 116.6(3) . . ?
N4 Fe2 C27 147.8(3) . . ?
N4 Fe2 C28 166.9(3) . . ?
N5 Fe2 C24 110.3(3) . . ?
N5 Fe2 C25 144.4(3) . . ?
N5 Fe2 C26 131.7(3) . . ?
N5 Fe2 C27 96.7(3) . . ?
N5 Fe2 C28 86.6(3) . . ?
C24 Fe2 C27 58.1(3) . . ?
C24 Fe2 C28 34.6(3) . . ?
C25 Fe2 C24 35.9(4) . . ?
C25 Fe2 C26 35.7(3) . . ?
C25 Fe2 C27 58.8(3) . . ?
C25 Fe2 C28 58.4(4) . . ?
C26 Fe2 C24 59.5(3) . . ?
C26 Fe2 C27 35.7(4) . . ?
C26 Fe2 C28 58.5(3) . . ?
C27 Fe2 C28 34.3(3) . . ?
N4 Si3 C41 111.5(4) . . ?
N4 Si3 C42 111.9(4) . . ?
N4 Si3 C43 112.9(4) . . ?
C41 Si3 C42 105.3(5) . . ?
C43 Si3 C41 106.0(4) . . ?
C43 Si3 C42 108.8(5) . . ?
N4 Si4 C44 112.4(4) . . ?
N4 Si4 C45 110.7(4) . . ?
N4 Si4 C46 113.7(4) . . ?
C45 Si4 C44 108.0(4) . . ?
C46 Si4 C44 106.0(4) . . ?
C46 Si4 C45 105.7(4) . . ?
Si3 N4 Fe2 119.1(4) . . ?
Si3 N4 Si4 123.2(5) . . ?
Si4 N4 Fe2 117.6(4) . . ?
C34 N5 Fe2 122.4(6) . . ?
C34 N5 C38 114.4(8) . . ?
C38 N5 Fe2 123.1(5) . . ?
C36 N6 C39 120.4(8) . . ?
C36 N6 C40 120.6(8) . . ?
C40 N6 C39 118.7(8) . . ?
C25 C24 Fe2 70.7(5) . . ?
C25 C24 C29 127.8(10) . . ?
C28 C24 Fe2 74.8(5) . . ?
C28 C24 C25 107.6(8) . . ?
C28 C24 C29 124.1(10) . . ?
C29 C24 Fe2 126.5(6) . . ?
C24 C25 Fe2 73.4(5) . . ?
C24 C25 C30 126.7(9) . . ?
C26 C25 Fe2 72.6(5) . . ?
C26 C25 C24 108.2(9) . . ?
C26 C25 C30 125.1(10) . . ?
C30 C25 Fe2 120.1(7) . . ?
C25 C26 Fe2 71.7(5) . . ?
C25 C26 C27 107.1(8) . . ?
C25 C26 C31 126.2(10) . . ?
C27 C26 Fe2 74.2(5) . . ?
C27 C26 C31 126.2(9) . . ?
C31 C26 Fe2 126.0(7) . . ?
C26 C27 Fe2 70.1(5) . . ?
C26 C27 C32 124.6(8) . . ?
C28 C27 Fe2 73.7(5) . . ?
C28 C27 C26 108.1(9) . . ?
C28 C27 C32 127.2(10) . . ?
C32 C27 Fe2 123.8(6) . . ?
C24 C28 Fe2 70.6(5) . . ?
C24 C28 C33 124.8(9) . . ?
C27 C28 Fe2 72.0(5) . . ?
C27 C28 C24 109.0(9) . . ?
C27 C28 C33 126.2(10) . . ?
C33 C28 Fe2 122.2(6) . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N5 C34 H34 117.7 . . ?
N5 C34 C35 124.7(8) . . ?
C35 C34 H34 117.7 . . ?
C34 C35 H35 120.2 . . ?
C34 C35 C36 119.6(8) . . ?
C36 C35 H35 120.2 . . ?
N6 C36 C35 122.1(8) . . ?
N6 C36 C37 121.6(8) . . ?
C35 C36 C37 116.3(8) . . ?
C36 C37 H37 120.5 . . ?
C38 C37 C36 119.0(8) . . ?
C38 C37 H37 120.5 . . ?
N5 C38 C37 126.0(8) . . ?
N5 C38 H38 117.0 . . ?
C37 C38 H38 117.0 . . ?
N6 C39 H39A 109.5 . . ?
N6 C39 H39B 109.5 . . ?
N6 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N6 C40 H40A 109.5 . . ?
N6 C40 H40B 109.5 . . ?
N6 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Si3 C41 H41A 109.5 . . ?
Si3 C41 H41B 109.5 . . ?
Si3 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si3 C42 H42A 109.5 . . ?
Si3 C42 H42B 109.5 . . ?
Si3 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si3 C43 H43A 109.5 . . ?
Si3 C43 H43B 109.5 . . ?
Si3 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si4 C44 H44A 109.5 . . ?
Si4 C44 H44B 109.5 . . ?
Si4 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si4 C45 H45A 109.5 . . ?
Si4 C45 H45B 109.5 . . ?
Si4 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Si4 C46 H46A 109.5 . . ?
Si4 C46 H46B 109.5 . . ?
Si4 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N7 Fe3 N8 104.5(3) . . ?
N7 Fe3 C47 134.2(3) . . ?
N7 Fe3 C48 112.1(3) . . ?
N7 Fe3 C49 117.7(3) . . ?
N7 Fe3 C50 147.6(3) . . ?
N7 Fe3 C51 168.5(3) . . ?
N8 Fe3 C47 110.0(3) . . ?
N8 Fe3 C48 142.5(3) . . ?
N8 Fe3 C49 128.3(3) . . ?
N8 Fe3 C50 93.8(3) . . ?
N8 Fe3 C51 85.1(3) . . ?
C47 Fe3 C50 58.3(3) . . ?
C47 Fe3 C51 34.3(3) . . ?
C48 Fe3 C47 35.2(3) . . ?
C48 Fe3 C49 35.9(3) . . ?
C48 Fe3 C50 58.8(3) . . ?
C48 Fe3 C51 57.6(3) . . ?
C49 Fe3 C47 59.1(3) . . ?
C49 Fe3 C50 35.3(3) . . ?
C49 Fe3 C51 58.0(3) . . ?
C50 Fe3 C51 34.6(3) . . ?
N7 Si5 C64 110.3(4) . . ?
N7 Si5 C65 112.8(4) . . ?
N7 Si5 C66 114.8(4) . . ?
C64 Si5 C65 106.9(5) . . ?
C66 Si5 C64 105.9(5) . . ?
C66 Si5 C65 105.6(5) . . ?
N7 Si6 C67 112.3(4) . . ?
N7 Si6 C68 115.5(4) . . ?
N7 Si6 C69 110.1(4) . . ?
C68 Si6 C67 105.1(5) . . ?
C68 Si6 C69 105.8(4) . . ?
C69 Si6 C67 107.6(4) . . ?
Si5 N7 Fe3 118.9(3) . . ?
Si6 N7 Fe3 115.5(4) . . ?
Si6 N7 Si5 125.4(4) . . ?
C57 N8 Fe3 122.0(6) . . ?
C61 N8 Fe3 123.1(6) . . ?
C61 N8 C57 114.6(7) . . ?
C59 N9 C62 120.5(8) . . ?
C59 N9 C63 120.9(7) . . ?
C63 N9 C62 118.5(8) . . ?
C48 C47 Fe3 69.9(4) . . ?
C48 C47 C52 126.9(10) . . ?
C51 C47 Fe3 74.5(5) . . ?
C51 C47 C48 107.1(8) . . ?
C51 C47 C52 125.7(9) . . ?
C52 C47 Fe3 126.0(7) . . ?
C47 C48 Fe3 74.9(5) . . ?
C47 C48 C49 108.8(8) . . ?
C47 C48 C53 126.8(9) . . ?
C49 C48 Fe3 72.4(5) . . ?
C49 C48 C53 124.0(9) . . ?
C53 C48 Fe3 124.0(6) . . ?
C48 C49 Fe3 71.7(5) . . ?
C48 C49 C50 107.8(8) . . ?
C48 C49 C54 125.8(8) . . ?
C50 C49 Fe3 75.3(5) . . ?
C50 C49 C54 126.0(8) . . ?
C54 C49 Fe3 123.6(6) . . ?
C49 C50 Fe3 69.3(5) . . ?
C49 C50 C55 125.7(8) . . ?
C51 C50 Fe3 73.5(5) . . ?
C51 C50 C49 106.6(8) . . ?
C51 C50 C55 127.6(9) . . ?
C55 C50 Fe3 123.7(6) . . ?
C47 C51 Fe3 71.1(5) . . ?
C47 C51 C50 109.5(8) . . ?
C47 C51 C56 125.1(9) . . ?
C50 C51 Fe3 72.0(5) . . ?
C50 C51 C56 125.3(9) . . ?
C56 C51 Fe3 123.8(6) . . ?
C47 C52 H52A 109.5 . . ?
C47 C52 H52B 109.5 . . ?
C47 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C48 C53 H53A 109.5 . . ?
C48 C53 H53B 109.5 . . ?
C48 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C49 C54 H54A 109.5 . . ?
C49 C54 H54B 109.5 . . ?
C49 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C50 C55 H55A 109.5 . . ?
C50 C55 H55B 109.5 . . ?
C50 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C51 C56 H56A 109.5 . . ?
C51 C56 H56B 109.5 . . ?
C51 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N8 C57 H57 117.4 . . ?
N8 C57 C58 125.1(8) . . ?
C58 C57 H57 117.4 . . ?
C57 C58 H58 120.3 . . ?
C57 C58 C59 119.4(8) . . ?
C59 C58 H58 120.3 . . ?
N9 C59 C58 121.7(7) . . ?
N9 C59 C60 121.7(8) . . ?
C58 C59 C60 116.6(8) . . ?
C59 C60 H60 120.2 . . ?
C61 C60 C59 119.5(8) . . ?
C61 C60 H60 120.2 . . ?
N8 C61 C60 124.8(8) . . ?
N8 C61 H61 117.6 . . ?
C60 C61 H61 117.6 . . ?
N9 C62 H62A 109.5 . . ?
N9 C62 H62B 109.5 . . ?
N9 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N9 C63 H63A 109.5 . . ?
N9 C63 H63B 109.5 . . ?
N9 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
Si5 C64 H64A 109.5 . . ?
Si5 C64 H64B 109.5 . . ?
Si5 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
Si5 C65 H65A 109.5 . . ?
Si5 C65 H65B 109.5 . . ?
Si5 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
Si5 C66 H66A 109.5 . . ?
Si5 C66 H66B 109.5 . . ?
Si5 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
Si6 C67 H67A 109.5 . . ?
Si6 C67 H67B 109.5 . . ?
Si6 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
Si6 C68 H68A 109.5 . . ?
Si6 C68 H68B 109.5 . . ?
Si6 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
Si6 C69 H69A 109.5 . . ?
Si6 C69 H69B 109.5 . . ?
Si6 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
N10 Fe4 N11 104.0(3) . . ?
N10 Fe4 C70 147.5(3) . . ?
N10 Fe4 C71 168.6(3) . . ?
N10 Fe4 C72 134.3(3) . . ?
N10 Fe4 C73 111.8(3) . . ?
N10 Fe4 C74 117.2(3) . . ?
N11 Fe4 C70 94.5(3) . . ?
N11 Fe4 C71 85.5(3) . . ?
N11 Fe4 C72 110.4(3) . . ?
N11 Fe4 C73 143.3(3) . . ?
N11 Fe4 C74 129.6(3) . . ?
C70 Fe4 C71 34.4(3) . . ?
C72 Fe4 C70 58.0(3) . . ?
C72 Fe4 C71 34.5(3) . . ?
C73 Fe4 C70 58.6(3) . . ?
C73 Fe4 C71 58.0(3) . . ?
C73 Fe4 C72 35.6(3) . . ?
C73 Fe4 C74 35.0(3) . . ?
C74 Fe4 C70 35.9(3) . . ?
C74 Fe4 C71 58.3(3) . . ?
C74 Fe4 C72 58.7(3) . . ?
N10 Si7 C87 111.0(4) . . ?
N10 Si7 C88 114.8(4) . . ?
N10 Si7 C89 112.5(4) . . ?
C88 Si7 C87 105.3(5) . . ?
C89 Si7 C87 107.7(4) . . ?
C89 Si7 C88 105.0(5) . . ?
N10 Si8 C90 113.7(4) . . ?
N10 Si8 C91 112.8(4) . . ?
N10 Si8 C92 111.9(4) . . ?
C90 Si8 C91 105.9(6) . . ?
C92 Si8 C90 105.9(5) . . ?
C92 Si8 C91 105.9(5) . . ?
Si7 N10 Fe4 114.3(4) . . ?
Si8 N10 Fe4 119.4(4) . . ?
Si8 N10 Si7 126.1(4) . . ?
C80 N11 Fe4 123.3(5) . . ?
C80 N11 C84 114.9(7) . . ?
C84 N11 Fe4 121.6(6) . . ?
C82 N12 C85 121.6(8) . . ?
C82 N12 C86 120.3(8) . . ?
C85 N12 C86 118.1(8) . . ?
C71 C70 Fe4 74.2(5) . . ?
C71 C70 C74 107.1(8) . . ?
C71 C70 C75 127.7(8) . . ?
C74 C70 Fe4 69.8(4) . . ?
C74 C70 C75 124.9(7) . . ?
C75 C70 Fe4 125.9(6) . . ?
C70 C71 Fe4 71.4(5) . . ?
C70 C71 C76 126.3(9) . . ?
C72 C71 Fe4 70.9(5) . . ?
C72 C71 C70 108.6(8) . . ?
C72 C71 C76 125.1(8) . . ?
C76 C71 Fe4 123.4(6) . . ?
C71 C72 Fe4 74.6(5) . . ?
C71 C72 C73 107.4(7) . . ?
C71 C72 C77 124.6(8) . . ?
C73 C72 Fe4 70.0(4) . . ?
C73 C72 C77 127.7(9) . . ?
C77 C72 Fe4 125.9(7) . . ?
C72 C73 Fe4 74.4(5) . . ?
C72 C73 C78 125.6(8) . . ?
C74 C73 Fe4 72.9(4) . . ?
C74 C73 C72 109.0(8) . . ?
C74 C73 C78 125.3(8) . . ?
C78 C73 Fe4 121.2(6) . . ?
C70 C74 Fe4 74.3(4) . . ?
C70 C74 C79 123.9(8) . . ?
C73 C74 Fe4 72.1(4) . . ?
C73 C74 C70 107.9(7) . . ?
C73 C74 C79 127.8(8) . . ?
C79 C74 Fe4 125.2(6) . . ?
C70 C75 H75A 109.5 . . ?
C70 C75 H75B 109.5 . . ?
C70 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C71 C76 H76A 109.5 . . ?
C71 C76 H76B 109.5 . . ?
C71 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C72 C77 H77A 109.5 . . ?
C72 C77 H77B 109.5 . . ?
C72 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C73 C78 H78A 109.5 . . ?
C73 C78 H78B 109.5 . . ?
C73 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C74 C79 H79A 109.5 . . ?
C74 C79 H79B 109.5 . . ?
C74 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
N11 C80 H80 117.3 . . ?
N11 C80 C81 125.3(8) . . ?
C81 C80 H80 117.3 . . ?
C80 C81 H81 120.2 . . ?
C80 C81 C82 119.6(8) . . ?
C82 C81 H81 120.2 . . ?
N12 C82 C81 122.0(8) . . ?
N12 C82 C83 121.9(8) . . ?
C81 C82 C83 116.2(8) . . ?
C82 C83 H83 120.2 . . ?
C84 C83 C82 119.7(8) . . ?
C84 C83 H83 120.2 . . ?
N11 C84 C83 124.3(8) . . ?
N11 C84 H84 117.8 . . ?
C83 C84 H84 117.8 . . ?
N12 C85 H85A 109.5 . . ?
N12 C85 H85B 109.5 . . ?
N12 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
N12 C86 H86A 109.5 . . ?
N12 C86 H86B 109.5 . . ?
N12 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
Si7 C87 H87A 109.5 . . ?
Si7 C87 H87B 109.5 . . ?
Si7 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
Si7 C88 H88A 109.5 . . ?
Si7 C88 H88B 109.5 . . ?
Si7 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
Si7 C89 H89A 109.5 . . ?
Si7 C89 H89B 109.5 . . ?
Si7 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
Si8 C90 H90A 109.5 . . ?
Si8 C90 H90B 109.5 . . ?
Si8 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
Si8 C91 H91A 109.5 . . ?
Si8 C91 H91B 109.5 . . ?
Si8 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
Si8 C92 H92A 109.5 . . ?
Si8 C92 H92B 109.5 . . ?
Si8 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 1.954(7) . ?
Fe1 N2 2.134(7) . ?
Fe1 C1 2.280(9) . ?
Fe1 C2 2.303(7) . ?
Fe1 C3 2.385(8) . ?
Fe1 C4 2.412(8) . ?
Fe1 C5 2.355(9) . ?
Si1 N1 1.716(7) . ?
Si1 C18 1.876(10) . ?
Si1 C19 1.892(10) . ?
Si1 C20 1.871(9) . ?
Si2 N1 1.697(7) . ?
Si2 C21 1.850(10) . ?
Si2 C22 1.854(10) . ?
Si2 C23 1.859(11) . ?
N2 C11 1.337(11) . ?
N2 C15 1.346(11) . ?
N3 C13 1.366(12) . ?
N3 C16 1.431(14) . ?
N3 C17 1.441(13) . ?
C1 C2 1.396(14) . ?
C1 C5 1.434(14) . ?
C1 C6 1.496(15) . ?
C2 C3 1.443(14) . ?
C2 C7 1.494(12) . ?
C3 C4 1.400(12) . ?
C3 C8 1.480(14) . ?
C4 C5 1.404(14) . ?
C4 C9 1.501(14) . ?
C5 C10 1.495(13) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11 0.9500 . ?
C11 C12 1.369(12) . ?
C12 H12 0.9500 . ?
C12 C13 1.410(13) . ?
C13 C14 1.395(13) . ?
C14 H14 0.9500 . ?
C14 C15 1.380(12) . ?
C15 H15 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
Fe2 N4 1.955(8) . ?
Fe2 N5 2.124(8) . ?
Fe2 C24 2.343(9) . ?
Fe2 C25 2.307(9) . ?
Fe2 C26 2.319(8) . ?
Fe2 C27 2.374(8) . ?
Fe2 C28 2.396(9) . ?
Si3 N4 1.698(7) . ?
Si3 C41 1.870(10) . ?
Si3 C42 1.872(11) . ?
Si3 C43 1.868(9) . ?
Si4 N4 1.711(7) . ?
Si4 C44 1.885(9) . ?
Si4 C45 1.877(10) . ?
Si4 C46 1.872(9) . ?
N5 C34 1.343(11) . ?
N5 C38 1.345(11) . ?
N6 C36 1.364(11) . ?
N6 C39 1.463(12) . ?
N6 C40 1.443(13) . ?
C24 C25 1.435(14) . ?
C24 C28 1.409(15) . ?
C24 C29 1.500(13) . ?
C25 C26 1.420(14) . ?
C25 C30 1.511(15) . ?
C26 C27 1.441(15) . ?
C26 C31 1.490(13) . ?
C27 C28 1.406(12) . ?
C27 C32 1.494(13) . ?
C28 C33 1.491(14) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34 0.9500 . ?
C34 C35 1.378(13) . ?
C35 H35 0.9500 . ?
C35 C36 1.398(13) . ?
C36 C37 1.406(12) . ?
C37 H37 0.9500 . ?
C37 C38 1.358(13) . ?
C38 H38 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
Fe3 N7 1.963(7) . ?
Fe3 N8 2.129(7) . ?
Fe3 C47 2.352(8) . ?
Fe3 C48 2.288(8) . ?
Fe3 C49 2.298(8) . ?
Fe3 C50 2.376(8) . ?
Fe3 C51 2.395(9) . ?
Si5 N7 1.708(8) . ?
Si5 C64 1.873(9) . ?
Si5 C65 1.879(10) . ?
Si5 C66 1.865(9) . ?
Si6 N7 1.703(7) . ?
Si6 C67 1.879(10) . ?
Si6 C68 1.867(9) . ?
Si6 C69 1.879(9) . ?
N8 C57 1.357(11) . ?
N8 C61 1.343(11) . ?
N9 C59 1.369(11) . ?
N9 C62 1.458(11) . ?
N9 C63 1.441(12) . ?
C47 C48 1.405(13) . ?
C47 C51 1.402(14) . ?
C47 C52 1.496(13) . ?
C48 C49 1.415(12) . ?
C48 C53 1.500(14) . ?
C49 C50 1.420(13) . ?
C49 C54 1.506(12) . ?
C50 C51 1.418(13) . ?
C50 C55 1.486(13) . ?
C51 C56 1.532(13) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57 0.9500 . ?
C57 C58 1.370(13) . ?
C58 H58 0.9500 . ?
C58 C59 1.388(12) . ?
C59 C60 1.407(11) . ?
C60 H60 0.9500 . ?
C60 C61 1.371(13) . ?
C61 H61 0.9500 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
Fe4 N10 1.977(7) . ?
Fe4 N11 2.137(7) . ?
Fe4 C70 2.368(8) . ?
Fe4 C71 2.403(8) . ?
Fe4 C72 2.356(8) . ?
Fe4 C73 2.298(7) . ?
Fe4 C74 2.307(7) . ?
Si7 N10 1.703(7) . ?
Si7 C87 1.875(10) . ?
Si7 C88 1.864(10) . ?
Si7 C89 1.854(9) . ?
Si8 N10 1.698(8) . ?
Si8 C90 1.872(11) . ?
Si8 C91 1.874(11) . ?
Si8 C92 1.870(9) . ?
N11 C80 1.331(11) . ?
N11 C84 1.360(11) . ?
N12 C82 1.344(11) . ?
N12 C85 1.458(13) . ?
N12 C86 1.468(12) . ?
C70 C71 1.411(11) . ?
C70 C74 1.442(12) . ?
C70 C75 1.500(12) . ?
C71 C72 1.410(13) . ?
C71 C76 1.510(12) . ?
C72 C73 1.422(12) . ?
C72 C77 1.490(12) . ?
C73 C74 1.385(12) . ?
C73 C78 1.512(13) . ?
C74 C79 1.493(11) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
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 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80 0.9500 . ?
C80 C81 1.370(12) . ?
C81 H81 0.9500 . ?
C81 C82 1.400(12) . ?
C82 C83 1.401(12) . ?
C83 H83 0.9500 . ?
C83 C84 1.373(12) . ?
C84 H84 0.9500 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N2 C11 C12 -176.5(6) . . . . ?
Fe1 N2 C15 C14 175.3(7) . . . . ?
Fe1 C1 C2 C3 66.9(6) . . . . ?
Fe1 C1 C2 C7 -120.3(9) . . . . ?
Fe1 C1 C5 C4 -66.1(6) . . . . ?
Fe1 C1 C5 C10 122.5(9) . . . . ?
Fe1 C2 C3 C4 64.9(6) . . . . ?
Fe1 C2 C3 C8 -116.7(9) . . . . ?
Fe1 C3 C4 C5 60.9(6) . . . . ?
Fe1 C3 C4 C9 -119.9(9) . . . . ?
Fe1 C4 C5 C1 62.2(6) . . . . ?
Fe1 C4 C5 C10 -126.0(8) . . . . ?
N2 C11 C12 C13 1.6(13) . . . . ?
N3 C13 C14 C15 -179.5(8) . . . . ?
C1 C2 C3 Fe1 -64.3(6) . . . . ?
C1 C2 C3 C4 0.6(9) . . . . ?
C1 C2 C3 C8 178.9(8) . . . . ?
C2 C1 C5 Fe1 66.1(6) . . . . ?
C2 C1 C5 C4 -0.1(10) . . . . ?
C2 C1 C5 C10 -171.5(8) . . . . ?
C2 C3 C4 Fe1 -61.6(5) . . . . ?
C2 C3 C4 C5 -0.7(9) . . . . ?
C2 C3 C4 C9 178.5(8) . . . . ?
C3 C4 C5 Fe1 -61.7(6) . . . . ?
C3 C4 C5 C1 0.5(10) . . . . ?
C3 C4 C5 C10 172.3(8) . . . . ?
C5 C1 C2 Fe1 -67.2(6) . . . . ?
C5 C1 C2 C3 -0.3(10) . . . . ?
C5 C1 C2 C7 172.5(9) . . . . ?
C6 C1 C2 Fe1 115.1(9) . . . . ?
C6 C1 C2 C3 -178.1(9) . . . . ?
C6 C1 C2 C7 -5.2(15) . . . . ?
C6 C1 C5 Fe1 -116.2(10) . . . . ?
C6 C1 C5 C4 177.6(9) . . . . ?
C6 C1 C5 C10 6.2(15) . . . . ?
C7 C2 C3 Fe1 122.7(9) . . . . ?
C7 C2 C3 C4 -172.4(8) . . . . ?
C7 C2 C3 C8 5.9(14) . . . . ?
C8 C3 C4 Fe1 120.1(9) . . . . ?
C8 C3 C4 C5 -179.0(8) . . . . ?
C8 C3 C4 C9 0.2(14) . . . . ?
C9 C4 C5 Fe1 119.1(8) . . . . ?
C9 C4 C5 C1 -178.8(8) . . . . ?
C9 C4 C5 C10 -6.9(14) . . . . ?
C11 N2 C15 C14 -0.9(13) . . . . ?
C11 C12 C13 N3 178.3(8) . . . . ?
C11 C12 C13 C14 -1.4(12) . . . . ?
C12 C13 C14 C15 0.2(13) . . . . ?
C13 C14 C15 N2 1.0(14) . . . . ?
C15 N2 C11 C12 -0.4(12) . . . . ?
C16 N3 C13 C12 10.0(13) . . . . ?
C16 N3 C13 C14 -170.3(9) . . . . ?
C17 N3 C13 C12 -179.3(9) . . . . ?
C17 N3 C13 C14 0.3(13) . . . . ?
C18 Si1 N1 Fe1 -25.0(6) . . . . ?
C18 Si1 N1 Si2 153.1(5) . . . . ?
C19 Si1 N1 Fe1 -143.2(5) . . . . ?
C19 Si1 N1 Si2 34.9(7) . . . . ?
C20 Si1 N1 Fe1 94.5(5) . . . . ?
C20 Si1 N1 Si2 -87.4(6) . . . . ?
C21 Si2 N1 Fe1 97.7(6) . . . . ?
C21 Si2 N1 Si1 -80.4(6) . . . . ?
C22 Si2 N1 Fe1 -138.9(6) . . . . ?
C22 Si2 N1 Si1 43.0(7) . . . . ?
C23 Si2 N1 Fe1 -20.4(6) . . . . ?
C23 Si2 N1 Si1 161.5(6) . . . . ?
Fe2 N5 C34 C35 -175.9(7) . . . . ?
Fe2 N5 C38 C37 177.3(7) . . . . ?
Fe2 C24 C25 C26 -64.7(6) . . . . ?
Fe2 C24 C25 C30 115.4(9) . . . . ?
Fe2 C24 C28 C27 62.2(6) . . . . ?
Fe2 C24 C28 C33 -116.3(8) . . . . ?
Fe2 C25 C26 C27 -66.3(6) . . . . ?
Fe2 C25 C26 C31 121.7(9) . . . . ?
Fe2 C26 C27 C28 -64.4(6) . . . . ?
Fe2 C26 C27 C32 117.9(9) . . . . ?
Fe2 C27 C28 C24 -61.3(6) . . . . ?
Fe2 C27 C28 C33 117.2(9) . . . . ?
N5 C34 C35 C36 -1.6(13) . . . . ?
N6 C36 C37 C38 -178.9(8) . . . . ?
C24 C25 C26 Fe2 65.2(6) . . . . ?
C24 C25 C26 C27 -1.1(9) . . . . ?
C24 C25 C26 C31 -173.1(9) . . . . ?
C25 C24 C28 Fe2 -63.5(6) . . . . ?
C25 C24 C28 C27 -1.4(10) . . . . ?
C25 C24 C28 C33 -179.9(8) . . . . ?
C25 C26 C27 Fe2 64.6(6) . . . . ?
C25 C26 C27 C28 0.3(9) . . . . ?
C25 C26 C27 C32 -177.4(8) . . . . ?
C26 C27 C28 Fe2 62.0(6) . . . . ?
C26 C27 C28 C24 0.7(10) . . . . ?
C26 C27 C28 C33 179.2(8) . . . . ?
C28 C24 C25 Fe2 66.3(6) . . . . ?
C28 C24 C25 C26 1.5(10) . . . . ?
C28 C24 C25 C30 -178.3(9) . . . . ?
C29 C24 C25 Fe2 -121.7(9) . . . . ?
C29 C24 C25 C26 173.6(8) . . . . ?
C29 C24 C25 C30 -6.3(15) . . . . ?
C29 C24 C28 Fe2 124.0(8) . . . . ?
C29 C24 C28 C27 -173.8(8) . . . . ?
C29 C24 C28 C33 7.7(14) . . . . ?
C30 C25 C26 Fe2 -114.9(9) . . . . ?
C30 C25 C26 C27 178.7(9) . . . . ?
C30 C25 C26 C31 6.8(15) . . . . ?
C31 C26 C27 Fe2 -123.4(10) . . . . ?
C31 C26 C27 C28 172.2(9) . . . . ?
C31 C26 C27 C32 -5.5(14) . . . . ?
C32 C27 C28 Fe2 -120.4(9) . . . . ?
C32 C27 C28 C24 178.3(8) . . . . ?
C32 C27 C28 C33 -3.2(15) . . . . ?
C34 N5 C38 C37 1.2(12) . . . . ?
C34 C35 C36 N6 -179.8(8) . . . . ?
C34 C35 C36 C37 1.4(12) . . . . ?
C35 C36 C37 C38 -0.1(12) . . . . ?
C36 C37 C38 N5 -1.3(13) . . . . ?
C38 N5 C34 C35 0.3(12) . . . . ?
C39 N6 C36 C35 -3.2(13) . . . . ?
C39 N6 C36 C37 175.6(8) . . . . ?
C40 N6 C36 C35 171.2(8) . . . . ?
C40 N6 C36 C37 -10.0(13) . . . . ?
C41 Si3 N4 Fe2 21.9(6) . . . . ?
C41 Si3 N4 Si4 -162.4(5) . . . . ?
C42 Si3 N4 Fe2 139.6(5) . . . . ?
C42 Si3 N4 Si4 -44.7(7) . . . . ?
C43 Si3 N4 Fe2 -97.2(5) . . . . ?
C43 Si3 N4 Si4 78.5(6) . . . . ?
C44 Si4 N4 Fe2 -99.3(5) . . . . ?
C44 Si4 N4 Si3 84.9(6) . . . . ?
C45 Si4 N4 Fe2 21.6(5) . . . . ?
C45 Si4 N4 Si3 -154.2(5) . . . . ?
C46 Si4 N4 Fe2 140.4(4) . . . . ?
C46 Si4 N4 Si3 -35.4(6) . . . . ?
Fe3 N8 C57 C58 172.2(6) . . . . ?
Fe3 N8 C61 C60 -172.1(7) . . . . ?
Fe3 C47 C48 C49 64.9(6) . . . . ?
Fe3 C47 C48 C53 -121.3(9) . . . . ?
Fe3 C47 C51 C50 -62.0(6) . . . . ?
Fe3 C47 C51 C56 118.6(9) . . . . ?
Fe3 C48 C49 C50 67.3(6) . . . . ?
Fe3 C48 C49 C54 -118.7(8) . . . . ?
Fe3 C49 C50 C51 64.5(6) . . . . ?
Fe3 C49 C50 C55 -117.3(8) . . . . ?
Fe3 C50 C51 C47 61.5(6) . . . . ?
Fe3 C50 C51 C56 -119.1(9) . . . . ?
N8 C57 C58 C59 0.0(13) . . . . ?
N9 C59 C60 C61 178.9(8) . . . . ?
C47 C48 C49 Fe3 -66.6(6) . . . . ?
C47 C48 C49 C50 0.7(9) . . . . ?
C47 C48 C49 C54 174.8(8) . . . . ?
C48 C47 C51 Fe3 62.7(6) . . . . ?
C48 C47 C51 C50 0.7(10) . . . . ?
C48 C47 C51 C56 -178.7(8) . . . . ?
C48 C49 C50 Fe3 -64.8(6) . . . . ?
C48 C49 C50 C51 -0.3(9) . . . . ?
C48 C49 C50 C55 177.9(8) . . . . ?
C49 C50 C51 Fe3 -61.8(6) . . . . ?
C49 C50 C51 C47 -0.3(10) . . . . ?
C49 C50 C51 C56 179.1(8) . . . . ?
C51 C47 C48 Fe3 -65.8(6) . . . . ?
C51 C47 C48 C49 -0.8(9) . . . . ?
C51 C47 C48 C53 172.9(8) . . . . ?
C52 C47 C48 Fe3 120.5(10) . . . . ?
C52 C47 C48 C49 -174.5(9) . . . . ?
C52 C47 C48 C53 -0.8(15) . . . . ?
C52 C47 C51 Fe3 -123.5(10) . . . . ?
C52 C47 C51 C50 174.5(9) . . . . ?
C52 C47 C51 C56 -4.9(15) . . . . ?
C53 C48 C49 Fe3 119.5(8) . . . . ?
C53 C48 C49 C50 -173.2(8) . . . . ?
C53 C48 C49 C54 0.8(13) . . . . ?
C54 C49 C50 Fe3 121.1(9) . . . . ?
C54 C49 C50 C51 -174.3(8) . . . . ?
C54 C49 C50 C55 3.8(14) . . . . ?
C55 C50 C51 Fe3 120.1(9) . . . . ?
C55 C50 C51 C47 -178.3(8) . . . . ?
C55 C50 C51 C56 1.0(14) . . . . ?
C57 N8 C61 C60 0.9(12) . . . . ?
C57 C58 C59 N9 -178.9(8) . . . . ?
C57 C58 C59 C60 1.0(12) . . . . ?
C58 C59 C60 C61 -1.0(12) . . . . ?
C59 C60 C61 N8 0.0(13) . . . . ?
C61 N8 C57 C58 -0.9(12) . . . . ?
C62 N9 C59 C58 -5.3(12) . . . . ?
C62 N9 C59 C60 174.9(8) . . . . ?
C63 N9 C59 C58 178.2(8) . . . . ?
C63 N9 C59 C60 -1.7(13) . . . . ?
C64 Si5 N7 Fe3 20.1(6) . . . . ?
C64 Si5 N7 Si6 -165.8(6) . . . . ?
C65 Si5 N7 Fe3 -99.3(5) . . . . ?
C65 Si5 N7 Si6 74.8(6) . . . . ?
C66 Si5 N7 Fe3 139.7(5) . . . . ?
C66 Si5 N7 Si6 -46.2(7) . . . . ?
C67 Si6 N7 Fe3 101.6(5) . . . . ?
C67 Si6 N7 Si5 -72.7(6) . . . . ?
C68 Si6 N7 Fe3 -137.9(5) . . . . ?
C68 Si6 N7 Si5 47.8(7) . . . . ?
C69 Si6 N7 Fe3 -18.2(5) . . . . ?
C69 Si6 N7 Si5 167.5(5) . . . . ?
Fe4 N11 C80 C81 175.1(6) . . . . ?
Fe4 N11 C84 C83 -174.5(6) . . . . ?
Fe4 C70 C71 C72 -61.5(6) . . . . ?
Fe4 C70 C71 C76 118.3(9) . . . . ?
Fe4 C70 C74 C73 64.8(5) . . . . ?
Fe4 C70 C74 C79 -122.2(8) . . . . ?
Fe4 C71 C72 C73 -62.8(5) . . . . ?
Fe4 C71 C72 C77 123.3(9) . . . . ?
Fe4 C72 C73 C74 -65.2(5) . . . . ?
Fe4 C72 C73 C78 117.5(8) . . . . ?
Fe4 C73 C74 C70 -66.3(5) . . . . ?
Fe4 C73 C74 C79 121.1(8) . . . . ?
N11 C80 C81 C82 -1.0(13) . . . . ?
N12 C82 C83 C84 179.1(8) . . . . ?
C70 C71 C72 Fe4 61.8(6) . . . . ?
C70 C71 C72 C73 -0.9(9) . . . . ?
C70 C71 C72 C77 -174.9(8) . . . . ?
C71 C70 C74 Fe4 -65.3(6) . . . . ?
C71 C70 C74 C73 -0.5(9) . . . . ?
C71 C70 C74 C79 172.5(7) . . . . ?
C71 C72 C73 Fe4 65.8(6) . . . . ?
C71 C72 C73 C74 0.6(9) . . . . ?
C71 C72 C73 C78 -176.7(8) . . . . ?
C72 C73 C74 Fe4 66.2(6) . . . . ?
C72 C73 C74 C70 -0.1(9) . . . . ?
C72 C73 C74 C79 -172.7(8) . . . . ?
C74 C70 C71 Fe4 62.4(5) . . . . ?
C74 C70 C71 C72 0.9(9) . . . . ?
C74 C70 C71 C76 -179.3(8) . . . . ?
C75 C70 C71 Fe4 -123.4(9) . . . . ?
C75 C70 C71 C72 175.0(8) . . . . ?
C75 C70 C71 C76 -5.2(14) . . . . ?
C75 C70 C74 Fe4 120.3(8) . . . . ?
C75 C70 C74 C73 -174.9(7) . . . . ?
C75 C70 C74 C79 -1.9(13) . . . . ?
C76 C71 C72 Fe4 -118.0(8) . . . . ?
C76 C71 C72 C73 179.3(8) . . . . ?
C76 C71 C72 C77 5.4(14) . . . . ?
C77 C72 C73 Fe4 -120.5(10) . . . . ?
C77 C72 C73 C74 174.3(9) . . . . ?
C77 C72 C73 C78 -3.0(14) . . . . ?
C78 C73 C74 Fe4 -116.5(8) . . . . ?
C78 C73 C74 C70 177.2(8) . . . . ?
C78 C73 C74 C79 4.6(13) . . . . ?
C80 N11 C84 C83 1.0(12) . . . . ?
C80 C81 C82 N12 -178.5(8) . . . . ?
C80 C81 C82 C83 1.6(11) . . . . ?
C81 C82 C83 C84 -0.9(11) . . . . ?
C82 C83 C84 N11 -0.4(13) . . . . ?
C84 N11 C80 C81 -0.3(12) . . . . ?
C85 N12 C82 C81 2.4(13) . . . . ?
C85 N12 C82 C83 -177.6(8) . . . . ?
C86 N12 C82 C81 -175.8(8) . . . . ?
C86 N12 C82 C83 4.1(12) . . . . ?
C87 Si7 N10 Fe4 24.5(5) . . . . ?
C87 Si7 N10 Si8 -160.4(5) . . . . ?
C88 Si7 N10 Fe4 143.8(5) . . . . ?
C88 Si7 N10 Si8 -41.1(7) . . . . ?
C89 Si7 N10 Fe4 -96.2(5) . . . . ?
C89 Si7 N10 Si8 78.9(6) . . . . ?
C90 Si8 N10 Fe4 -126.9(6) . . . . ?
C90 Si8 N10 Si7 58.3(7) . . . . ?
C91 Si8 N10 Fe4 112.5(5) . . . . ?
C91 Si8 N10 Si7 -62.3(7) . . . . ?
C92 Si8 N10 Fe4 -6.9(6) . . . . ?
C92 Si8 N10 Si7 178.3(5) . . . . ?
