#------------------------------------------------------------------------------
#$Date: 2025-07-06 19:33:34 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300899 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/82/7718202.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_7718202
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         'C31 H35 Fe N2, C16 H33 Br Fe N Si2'
_chemical_formula_sum            'C47 H68 Br Fe2 N3 Si2'
_chemical_formula_weight         922.83
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_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                111.389(4)
_cell_angle_beta                 90.280(5)
_cell_angle_gamma                107.295(5)
_cell_formula_units_Z            4
_cell_length_a                   16.6856(11)
_cell_length_b                   17.8813(10)
_cell_length_c                   17.8666(11)
_cell_measurement_reflns_used    27363
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.88
_cell_measurement_theta_min      2.07
_cell_volume                     4700.5(5)
_computing_cell_refinement       'X-Area Recipe 1.36.0.0 (STOE, 2020)'
_computing_data_collection       'X-Area Pilatus3_SV 1.31.170.0 (STOE, 2020)'
_computing_data_reduction
;
X-Area Integrate 1.78.3.0 (STOE, 2020)
X-Area LANA 1.83.8.0 (STOE, 2020)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 Pilatus200K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details
;
 377 frames, detector distance = 40 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_av_unetI/netI     0.0952
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            34991
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         2.072
_diffrn_source                   'Mo Genix'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    1.552
_exptl_absorpt_correction_T_max  0.7863
_exptl_absorpt_correction_T_min  0.3479
_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, Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136-140.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1944
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.660
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1079
_refine_ls_number_reflns         20059
_refine_ls_number_restraints     174
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1085
_refine_ls_R_factor_gt           0.0576
_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)+(0.0750P)²+0.4610P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1245
_refine_ls_wR_factor_ref         0.1481
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12721
_reflns_number_total             20059
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt00300h2.cif
_cod_data_source_block           sv1066
_cod_depositor_comments
'Adding full bibliography for 7718189--7718202.cif.'
_cod_database_code               7718202
_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   0.836
_shelx_estimated_absorpt_t_min   0.679
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C59-C60 \\sim C59-C60A
 with sigma of 0.02
 C60-C61 \\sim C60A-C61A
 with sigma of 0.02
 C60-C65 \\sim C60A-C65A
 with sigma of 0.02
 C59-C61 \\sim C59-C61A
 with sigma of 0.04
 C59-C65 \\sim C59-C65A
 with sigma of 0.04
 C61-C63 \\sim C61A-C63A
 with sigma of 0.04
 C61-C65 \\sim C61A-C65A
 with sigma of 0.04
 C63-C65 \\sim C63A-C65A
 with sigma of 0.04
 C63-C67 \\sim C63A-C67A
 with sigma of 0.02
 C61-C66 \\sim C61A-C66A
 with sigma of 0.02
 C60-C66 \\sim C60A-C66A
 with sigma of 0.04
 C61-C62 \\sim C61A-C62A
 with sigma of 0.02
 C62-C63 \\sim C62A-C63A
 with sigma of 0.02
 C60-C62 \\sim C60A-C62A
 with sigma of 0.04
 C62-C67 \\sim C62A-C67A
 with sigma of 0.04
 C62-C66 \\sim C62A-C66A
 with sigma of 0.04
 C65-C68 \\sim C65A-C68A
 with sigma of 0.02
 C60-C68 \\sim C60A-C68A
 with sigma of 0.04
 C62-H62 \\sim C62A-H62A
 with sigma of 0.02
 C61-H62 \\sim C61A-H62A
 with sigma of 0.04
 H62-C63 \\sim H62A-C63A
 with sigma of 0.04
 C63-C64 \\sim C63A-C64A
 with sigma of 0.02
 C64-C65 \\sim C64A-C65A
 with sigma of 0.02
 C60-C64 \\sim C60A-C64A
 with sigma of 0.04
 C64-C67 \\sim C64A-C67A
 with sigma of 0.04
 C62-C64 \\sim C62A-C64A
 with sigma of 0.04
 C64-C68 \\sim C64A-C68A
 with sigma of 0.04
 C64-H64 \\sim C64A-H64A
 with sigma of 0.02
 C63-H64 \\sim C63A-H64A
 with sigma of 0.04
 H64-C65 \\sim H64A-C65A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C61) = Uanis(C61A) = Uanis(C66) = Uanis(C66A) = Uanis(C60) = Uanis(C60A)
4. Rigid body (RIGU) restrains
 C63A, C64A, C67A, C62A, C61A, C60A, C65A, C68A, C66A, C59
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.0001
 C60, C65, C68, C64, C63, C67, C62, C61, C66, C59
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.0001
5. Others
 Sof(H59C)=Sof(H59D)=Sof(C60A)=Sof(C66A)=Sof(H66D)=Sof(H66E)=Sof(H66F)=
 Sof(C61A)=Sof(C62A)=Sof(C63A)=Sof(C67A)=Sof(H67D)=Sof(H67E)=Sof(H67F)=
 Sof(C64A)=Sof(C65A)=Sof(C68A)=Sof(H68D)=Sof(H68E)=Sof(H68F)=Sof(H62A)=
 Sof(H64A)=1-FVAR(1)
 Sof(H59A)=Sof(H59B)=Sof(C60)=Sof(C61)=Sof(C62)=Sof(H62)=Sof(C63)=Sof(C64)=
 Sof(H64)=Sof(C65)=Sof(C66)=Sof(H66A)=Sof(H66B)=Sof(H66C)=Sof(C67)=Sof(H67A)=
 Sof(H67B)=Sof(H67C)=Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(H68C)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C59(H59A,H59B), C59(H59C,H59D), C69(H69A,H69B), C12(H12A,H12B), C22(H22A,H22B)
6.b Me refined with riding coordinates:
 C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), C40(H40A,H40B,
 H40C), C66A(H66D,H66E,H66F), C67A(H67D,H67E,H67F), C68A(H68D,H68E,H68F)
6.c Aromatic/amide H refined with riding coordinates:
 C48(H48), C50(H50), C51(H51), C52(H52), C53(H53), C55(H55), C56(H56),
 C57(H57), C58(H58), C62(H62), C64(H64), C72(H72), C74(H74), C1(H1), C3(H3),
 C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C15(H15), C17(H17),
  C25(H25), C27(H27)
6.d Idealised Me refined as rotating group:
 C76(H76A,H76B,H76C), C77(H77A,H77B,H77C), C78(H78A,H78B,H78C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C31(H31A,H31B,H31C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C),
 C39(H39A,H39B,H39C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,
 H43C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C47(H47A,
 H47B,H47C), C84(H84A,H84B,H84C), 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), C93(H93A,H93B,H93C), C94(H94A,
 H94B,H94C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Fe3 Fe 0.27266(4) 0.31203(3) 0.44157(4) 0.02241(14) Uani 1 1 d . . . . .
N5 N 0.1656(2) 0.33387(19) 0.3228(2) 0.0189(7) Uani 1 1 d . . . . .
N6 N 0.1528(2) 0.18988(19) 0.2951(2) 0.0205(7) Uani 1 1 d . . . . .
C48 C 0.1390(2) 0.2523(2) 0.2806(2) 0.0202(9) Uani 1 1 d . . . . .
H48 H 0.103837 0.235177 0.231381 0.024 Uiso 1 1 calc R U . . .
C49 C 0.2106(3) 0.2002(2) 0.3600(3) 0.0216(9) Uani 1 1 d . . . . .
C50 C 0.1902(3) 0.2014(2) 0.4377(3) 0.0262(10) Uani 1 1 d . . . . .
H50 H 0.135331 0.192324 0.454417 0.031 Uiso 1 1 calc R U . . .
C51 C 0.2667(3) 0.2188(3) 0.4857(3) 0.0303(10) Uani 1 1 d . . . . .
H51 H 0.272468 0.224787 0.540671 0.036 Uiso 1 1 calc R U . . .
C52 C 0.3336(3) 0.2257(2) 0.4359(3) 0.0285(10) Uani 1 1 d . . . . .
H52 H 0.391597 0.236775 0.452432 0.034 Uiso 1 1 calc R U . . .
C53 C 0.2987(3) 0.2131(3) 0.3575(3) 0.0289(10) Uani 1 1 d . . . . .
H53 H 0.328487 0.213308 0.312372 0.035 Uiso 1 1 calc R U . . .
C54 C 0.2259(3) 0.3753(2) 0.3938(3) 0.0238(9) Uani 1 1 d . . . . .
C55 C 0.3161(3) 0.4033(2) 0.3963(3) 0.0250(10) Uani 1 1 d . . . . .
H55 H 0.346903 0.400187 0.351244 0.030 Uiso 1 1 calc R U . . .
C56 C 0.3508(3) 0.4365(3) 0.4793(3) 0.0315(11) Uani 1 1 d . . . . .
H56 H 0.409328 0.458961 0.499345 0.038 Uiso 1 1 calc R U . . .
C57 C 0.2837(3) 0.4306(3) 0.5267(3) 0.0322(11) Uani 1 1 d . . . . .
H57 H 0.289327 0.448030 0.583949 0.039 Uiso 1 1 calc R U . . .
C58 C 0.2066(3) 0.3942(2) 0.4744(3) 0.0263(10) Uani 1 1 d . . . . .
H58 H 0.151463 0.384115 0.490577 0.032 Uiso 1 1 calc R U . . .
C59 C 0.1143(3) 0.1013(2) 0.2319(3) 0.0274(9) Uani 1 1 d D . . . .
H59A H 0.113808 0.059272 0.255916 0.033 Uiso 0.49(2) 1 calc R U P A 1
H59B H 0.148758 0.092484 0.186450 0.033 Uiso 0.49(2) 1 calc R U P A 1
H59C H 0.153555 0.090670 0.190855 0.033 Uiso 0.51(2) 1 calc R U P A 2
H59D H 0.108527 0.060219 0.258226 0.033 Uiso 0.51(2) 1 calc R U P A 2
C60 C 0.0237(7) 0.0885(15) 0.2003(10) 0.0296(10) Uani 0.49(2) 1 d D . P A 1
C61 C -0.0404(7) 0.0769(10) 0.2498(8) 0.0296(10) Uani 0.49(2) 1 d D . P A 1
C62 C -0.1228(7) 0.0662(11) 0.2225(9) 0.030(2) Uani 0.49(2) 1 d D . P A 1
H62 H -0.166273 0.056190 0.255199 0.036 Uiso 0.49(2) 1 calc DR U P A 1
C63 C -0.1430(7) 0.0699(9) 0.1490(9) 0.031(2) Uani 0.49(2) 1 d D . P A 1
C64 C -0.0797(9) 0.0828(9) 0.1003(8) 0.031(2) Uani 0.49(2) 1 d D . P A 1
H64 H -0.093320 0.084856 0.049582 0.038 Uiso 0.49(2) 1 calc DR U P A 1
C65 C 0.0041(8) 0.0928(13) 0.1255(9) 0.033(3) Uani 0.49(2) 1 d D . P A 1
C66 C -0.0233(9) 0.0788(8) 0.3339(8) 0.0296(10) Uani 0.49(2) 1 d D . P A 1
H66A H 0.036702 0.086542 0.345546 0.044 Uiso 0.49(2) 1 calc R U P A 1
H66B H -0.037824 0.125807 0.373821 0.044 Uiso 0.49(2) 1 calc R U P A 1
H66C H -0.057870 0.025139 0.336662 0.044 Uiso 0.49(2) 1 calc R U P A 1
C67 C -0.2322(7) 0.0610(10) 0.1217(10) 0.043(3) Uani 0.49(2) 1 d D . P A 1
H67A H -0.234581 0.065211 0.068573 0.065 Uiso 0.49(2) 1 calc R U P A 1
H67B H -0.270519 0.005816 0.117627 0.065 Uiso 0.49(2) 1 calc R U P A 1
H67C H -0.249590 0.106325 0.161058 0.065 Uiso 0.49(2) 1 calc R U P A 1
C68 C 0.0707(9) 0.1080(9) 0.0691(8) 0.032(2) Uani 0.49(2) 1 d D . P A 1
H68A H 0.126080 0.113851 0.093562 0.048 Uiso 0.49(2) 1 calc R U P A 1
H68B H 0.054979 0.059890 0.016705 0.048 Uiso 0.49(2) 1 calc R U P A 1
H68C H 0.073731 0.160034 0.060892 0.048 Uiso 0.49(2) 1 calc R U P A 1
C69 C 0.1426(3) 0.3914(2) 0.2889(3) 0.0240(9) Uani 1 1 d . . . . .
H69A H 0.187926 0.409860 0.257797 0.029 Uiso 1 1 calc R U . . .
H69B H 0.140439 0.442585 0.334556 0.029 Uiso 1 1 calc R U . . .
C70 C 0.0596(3) 0.3522(2) 0.2348(3) 0.0220(9) Uani 1 1 d . . . . .
C71 C 0.0566(3) 0.3356(2) 0.1522(3) 0.0229(9) Uani 1 1 d . . . . .
C72 C -0.0225(3) 0.3051(2) 0.1061(3) 0.0253(9) Uani 1 1 d . . . . .
H72 H -0.024795 0.292433 0.049504 0.030 Uiso 1 1 calc R U . . .
C73 C -0.0977(3) 0.2927(2) 0.1395(3) 0.0248(9) Uani 1 1 d . . . . .
C74 C -0.0931(3) 0.3082(2) 0.2213(3) 0.0251(9) Uani 1 1 d . . . . .
H74 H -0.143966 0.299162 0.245190 0.030 Uiso 1 1 calc R U . . .
C75 C -0.0163(3) 0.3367(2) 0.2696(3) 0.0230(9) Uani 1 1 d . . . . .
C76 C 0.1350(3) 0.3522(3) 0.1113(3) 0.0354(11) Uani 1 1 d . . . . .
H76A H 0.119102 0.329140 0.052462 0.053 Uiso 1 1 calc R U . . .
H76B H 0.172882 0.324734 0.124251 0.053 Uiso 1 1 calc R U . . .
H76C H 0.163963 0.413417 0.130475 0.053 Uiso 1 1 calc R U . . .
C77 C -0.1809(3) 0.2666(3) 0.0879(3) 0.0380(12) Uani 1 1 d . . . . .
H77A H -0.186952 0.315571 0.078775 0.057 Uiso 1 1 calc R U . . .
H77B H -0.227571 0.245609 0.115680 0.057 Uiso 1 1 calc R U . . .
H77C H -0.182099 0.221597 0.035649 0.057 Uiso 1 1 calc R U . . .
C78 C -0.0158(3) 0.3519(3) 0.3586(3) 0.0304(10) Uani 1 1 d . . . . .
H78A H 0.002968 0.309290 0.369199 0.046 Uiso 1 1 calc R U . . .
H78B H -0.073000 0.347590 0.373383 0.046 Uiso 1 1 calc R U . . .
H78C H 0.022988 0.408637 0.390917 0.046 Uiso 1 1 calc R U . . .
C1 C 0.3497(2) 0.7334(2) 0.3847(2) 0.0173(8) Uani 1 1 d . . . . .
H1 H 0.386756 0.743023 0.346573 0.021 Uiso 1 1 calc R U . . .
Fe1 Fe 0.20943(4) 0.70117(3) 0.50793(4) 0.01829(13) Uani 1 1 d . . . . .
N2 N 0.3466(2) 0.80228(19) 0.4446(2) 0.0179(7) Uani 1 1 d . . . . .
C2 C 0.2417(2) 0.6235(2) 0.4125(2) 0.0172(8) Uani 1 1 d . . . . .
N3 N 0.3083(2) 0.65247(19) 0.3699(2) 0.0188(7) Uani 1 1 d . . . . .
C3 C 0.2519(3) 0.6005(2) 0.4796(3) 0.0216(9) Uani 1 1 d . . . . .
H3 H 0.302991 0.599309 0.502033 0.026 Uiso 1 1 calc R U . . .
C4 C 0.1712(3) 0.5796(2) 0.5066(3) 0.0235(9) Uani 1 1 d . . . . .
H4 H 0.159144 0.562917 0.551131 0.028 Uiso 1 1 calc R U . . .
C5 C 0.1117(3) 0.5881(2) 0.4554(3) 0.0208(9) Uani 1 1 d . . . . .
H5 H 0.053077 0.577852 0.460005 0.025 Uiso 1 1 calc R U . . .
C6 C 0.1549(3) 0.6146(2) 0.3957(3) 0.0202(9) Uani 1 1 d . . . . .
H6 H 0.130571 0.624365 0.353334 0.024 Uiso 1 1 calc R U . . .
C7 C 0.2912(3) 0.8040(2) 0.5052(3) 0.0209(9) Uani 1 1 d . . . . .
C8 C 0.3083(3) 0.7988(2) 0.5809(3) 0.0242(9) Uani 1 1 d . . . . .
H8 H 0.359653 0.795965 0.601111 0.029 Uiso 1 1 calc R U . . .
C9 C 0.2349(3) 0.7986(2) 0.6208(3) 0.0261(9) Uani 1 1 d . . . . .
H9 H 0.227814 0.794410 0.672010 0.031 Uiso 1 1 calc R U . . .
C10 C 0.1737(3) 0.8059(2) 0.5701(3) 0.0257(10) Uani 1 1 d . . . . .
H10 H 0.118730 0.807587 0.582155 0.031 Uiso 1 1 calc R U . . .
C11 C 0.2079(3) 0.8103(2) 0.4989(3) 0.0224(9) Uani 1 1 d . . . . .
H11 H 0.181039 0.816354 0.455443 0.027 Uiso 1 1 calc R U . . .
C12 C 0.3255(3) 0.5842(2) 0.2991(3) 0.0221(9) Uani 1 1 d . . . . .
H12A H 0.325105 0.536536 0.315041 0.027 Uiso 1 1 calc R U . . .
H12B H 0.279223 0.562466 0.254126 0.027 Uiso 1 1 calc R U . . .
C13 C 0.4082(3) 0.6136(2) 0.2693(2) 0.0198(8) Uani 1 1 d . . . . .
C14 C 0.4835(3) 0.6262(2) 0.3146(3) 0.0237(9) Uani 1 1 d . . . . .
C15 C 0.5602(3) 0.6552(2) 0.2877(3) 0.0244(9) Uani 1 1 d . . . . .
H15 H 0.611289 0.664138 0.318289 0.029 Uiso 1 1 calc R U . . .
C16 C 0.5641(3) 0.6715(3) 0.2175(3) 0.0266(10) Uani 1 1 d . . . . .
C17 C 0.4893(3) 0.6585(3) 0.1735(3) 0.0272(10) Uani 1 1 d . . . . .
H17 H 0.491350 0.669951 0.125487 0.033 Uiso 1 1 calc R U . . .
C18 C 0.4106(3) 0.6288(2) 0.1982(3) 0.0239(9) Uani 1 1 d . . . . .
C19 C 0.4835(3) 0.6114(3) 0.3928(3) 0.0299(10) Uani 1 1 d . . . . .
H19A H 0.461982 0.652243 0.433423 0.045 Uiso 1 1 calc R U . . .
H19B H 0.541287 0.618780 0.412539 0.045 Uiso 1 1 calc R U . . .
H19C H 0.447082 0.553644 0.382943 0.045 Uiso 1 1 calc R U . . .
C20 C 0.6482(3) 0.7016(3) 0.1892(3) 0.0390(12) Uani 1 1 d . . . . .
H20A H 0.689163 0.743967 0.235807 0.058 Uiso 1 1 calc R U . . .
H20B H 0.641593 0.726962 0.150322 0.058 Uiso 1 1 calc R U . . .
H20C H 0.668629 0.653328 0.163117 0.058 Uiso 1 1 calc R U . . .
C21 C 0.3310(3) 0.6159(3) 0.1477(3) 0.0331(11) Uani 1 1 d . . . . .
H21A H 0.296044 0.556107 0.127755 0.050 Uiso 1 1 calc R U . . .
H21B H 0.346117 0.632292 0.101674 0.050 Uiso 1 1 calc R U . . .
H21C H 0.299144 0.651062 0.181111 0.050 Uiso 1 1 calc R U . . .
C22 C 0.3937(2) 0.8860(2) 0.4405(3) 0.0215(9) Uani 1 1 d . . . . .
H22A H 0.400242 0.931245 0.494788 0.026 Uiso 1 1 calc R U . . .
H22B H 0.359485 0.896808 0.402601 0.026 Uiso 1 1 calc R U . . .
C23 C 0.4797(2) 0.8914(2) 0.4136(3) 0.0200(9) Uani 1 1 d . . . . .
C24 C 0.5451(3) 0.8981(2) 0.4685(3) 0.0212(9) Uani 1 1 d . . . . .
C25 C 0.6270(3) 0.9094(2) 0.4461(3) 0.0248(9) Uani 1 1 d . . . . .
H25 H 0.671346 0.913892 0.482657 0.030 Uiso 1 1 calc R U . . .
C26 C 0.6449(3) 0.9143(3) 0.3722(3) 0.0271(10) Uani 1 1 d . . . . .
C27 C 0.5791(3) 0.9056(3) 0.3189(3) 0.0315(10) Uani 1 1 d . . . . .
H27 H 0.590594 0.908042 0.267665 0.038 Uiso 1 1 calc R U . . .
C28 C 0.4964(3) 0.8933(3) 0.3379(3) 0.0248(9) Uani 1 1 d . . . . .
C29 C 0.5297(3) 0.8942(3) 0.5499(3) 0.0254(9) Uani 1 1 d . . . . .
H29A H 0.499483 0.933841 0.577749 0.038 Uiso 1 1 calc R U . . .
H29B H 0.583925 0.909808 0.582327 0.038 Uiso 1 1 calc R U . . .
H29C H 0.495438 0.836500 0.542764 0.038 Uiso 1 1 calc R U . . .
C30 C 0.7342(3) 0.9306(3) 0.3511(3) 0.0421(13) Uani 1 1 d . . . . .
H30A H 0.768109 0.989353 0.383770 0.063 Uiso 1 1 calc R U . . .
H30B H 0.733610 0.921059 0.293479 0.063 Uiso 1 1 calc R U . . .
H30C H 0.759032 0.891924 0.362384 0.063 Uiso 1 1 calc R U . . .
C31 C 0.4283(3) 0.8835(3) 0.2762(3) 0.0335(11) Uani 1 1 d . . . . .
H31A H 0.376797 0.838844 0.275362 0.050 Uiso 1 1 calc R U . . .
H31B H 0.447477 0.868042 0.222471 0.050 Uiso 1 1 calc R U . . .
H31C H 0.416429 0.937134 0.290413 0.050 Uiso 1 1 calc R U . . .
Br1 Br 0.19980(3) 0.76108(3) 0.28296(3) 0.02746(11) Uani 1 1 d . . . . .
Fe2 Fe 0.06043(4) 0.78332(3) 0.26967(4) 0.02063(14) Uani 1 1 d . . . . .
Si1 Si -0.02202(9) 0.59516(7) 0.15389(8) 0.0317(3) Uani 1 1 d . . . . .
N1 N -0.0227(2) 0.6703(2) 0.2474(2) 0.0253(8) Uani 1 1 d . . . . .
Si2 Si -0.07756(8) 0.64888(7) 0.31997(8) 0.0255(3) Uani 1 1 d . . . . .
C32 C 0.1317(3) 0.9244(3) 0.2760(3) 0.0272(10) Uani 1 1 d . . . . .
C33 C 0.0992(3) 0.9310(2) 0.3500(3) 0.0264(10) Uani 1 1 d . . . . .
C34 C 0.0100(3) 0.8964(2) 0.3343(3) 0.0256(10) Uani 1 1 d . . . . .
C35 C -0.0127(3) 0.8677(2) 0.2494(3) 0.0261(10) Uani 1 1 d . . . . .
C36 C 0.0620(3) 0.8835(3) 0.2128(3) 0.0290(10) Uani 1 1 d . . . . .
C37 C 0.2231(3) 0.9563(3) 0.2655(3) 0.0400(13) Uani 1 1 d . . . . .
H37A H 0.257904 0.945107 0.301901 0.060 Uiso 1 1 calc R U . . .
H37B H 0.239883 1.017425 0.278522 0.060 Uiso 1 1 calc R U . . .
H37C H 0.231117 0.927102 0.209269 0.060 Uiso 1 1 calc R U . . .
C38 C 0.1518(3) 0.9706(3) 0.4313(3) 0.0370(12) Uani 1 1 d . . . . .
H38A H 0.121011 0.947595 0.468773 0.056 Uiso 1 1 calc R U . . .
H38B H 0.163632 1.032185 0.452509 0.056 Uiso 1 1 calc R U . . .
H38C H 0.205276 0.957973 0.425769 0.056 Uiso 1 1 calc R U . . .
C39 C -0.0501(3) 0.9014(3) 0.3967(3) 0.0350(11) Uani 1 1 d . . . . .
H39A H -0.098834 0.849285 0.377705 0.053 Uiso 1 1 calc R U . . .
H39B H -0.069603 0.950193 0.405489 0.053 Uiso 1 1 calc R U . . .
H39C H -0.021254 0.907994 0.447727 0.053 Uiso 1 1 calc R U . . .
C40 C -0.1023(3) 0.8304(3) 0.2065(3) 0.0393(12) Uani 1 1 d . . . . .
H40A H -0.142258 0.826096 0.245894 0.059 Uiso 1 1 calc R U . . .
H40B H -0.112336 0.867077 0.180557 0.059 Uiso 1 1 calc R U . . .
H40C H -0.110185 0.773790 0.165207 0.059 Uiso 1 1 calc R U . . .
C41 C 0.0672(4) 0.8706(3) 0.1252(3) 0.0451(14) Uani 1 1 d . . . . .
H41A H 0.117083 0.853776 0.108150 0.068 Uiso 1 1 calc R U . . .
H41B H 0.071860 0.923690 0.118397 0.068 Uiso 1 1 calc R U . . .
H41C H 0.016141 0.826117 0.091856 0.068 Uiso 1 1 calc R U . . .
C42 C -0.1317(4) 0.5225(3) 0.1053(3) 0.0528(15) Uani 1 1 d . . . . .
H42A H -0.128357 0.480018 0.052988 0.079 Uiso 1 1 calc R U . . .
H42B H -0.165623 0.555666 0.096745 0.079 Uiso 1 1 calc R U . . .
H42C H -0.158129 0.494001 0.140705 0.079 Uiso 1 1 calc R U . . .
C43 C 0.0458(4) 0.5305(3) 0.1592(3) 0.0412(13) Uani 1 1 d . . . . .
H43A H 0.104069 0.567816 0.180620 0.062 Uiso 1 1 calc R U . . .
H43B H 0.044875 0.489117 0.104796 0.062 Uiso 1 1 calc R U . . .
H43C H 0.024202 0.500601 0.194934 0.062 Uiso 1 1 calc R U . . .
C44 C 0.0221(4) 0.6469(3) 0.0821(3) 0.0465(14) Uani 1 1 d . . . . .
H44A H -0.013079 0.679772 0.075296 0.070 Uiso 1 1 calc R U . . .
H44B H 0.022315 0.603229 0.029415 0.070 Uiso 1 1 calc R U . . .
H44C H 0.080055 0.684735 0.103895 0.070 Uiso 1 1 calc R U . . .
C45 C -0.0195(3) 0.7225(3) 0.4233(3) 0.0286(10) Uani 1 1 d . . . . .
H45A H 0.032175 0.709599 0.431781 0.043 Uiso 1 1 calc R U . . .
H45B H -0.055808 0.714926 0.464709 0.043 Uiso 1 1 calc R U . . .
H45C H -0.004509 0.781260 0.427437 0.043 Uiso 1 1 calc R U . . .
C46 C -0.1862(3) 0.6584(3) 0.3141(3) 0.0377(12) Uani 1 1 d . . . . .
H46A H -0.182622 0.711272 0.307379 0.057 Uiso 1 1 calc R U . . .
H46B H -0.210352 0.658788 0.364082 0.057 Uiso 1 1 calc R U . . .
H46C H -0.222509 0.610125 0.267725 0.057 Uiso 1 1 calc R U . . .
C47 C -0.0952(3) 0.5389(3) 0.3186(3) 0.0344(11) Uani 1 1 d . . . . .
H47A H -0.124831 0.533165 0.364411 0.052 Uiso 1 1 calc R U . . .
H47B H -0.040507 0.529961 0.322864 0.052 Uiso 1 1 calc R U . . .
H47C H -0.129492 0.496652 0.267747 0.052 Uiso 1 1 calc R U . . .
Br2 Br 0.30731(3) 0.28481(4) 0.18446(3) 0.04749(16) Uani 1 1 d . . . . .
Fe4 Fe 0.43736(4) 0.27622(4) 0.11523(4) 0.02217(14) Uani 1 1 d . . . . .
Si3 Si 0.56405(8) 0.32866(7) 0.26965(7) 0.0241(3) Uani 1 1 d . . . . .
Si4 Si 0.48523(8) 0.14176(7) 0.16154(8) 0.0283(3) Uani 1 1 d . . . . .
N4 N 0.5017(2) 0.2476(2) 0.1873(2) 0.0221(8) Uani 1 1 d . . . . .
C79 C 0.4064(3) 0.3373(3) 0.0280(3) 0.0286(10) Uani 1 1 d . . . . .
C80 C 0.4956(3) 0.3623(3) 0.0452(3) 0.0291(10) Uani 1 1 d . . . . .
C81 C 0.5214(3) 0.2892(3) 0.0124(3) 0.0290(10) Uani 1 1 d . . . . .
C82 C 0.4470(3) 0.2180(3) -0.0236(3) 0.0290(10) Uani 1 1 d . . . . .
C83 C 0.3759(3) 0.2484(3) -0.0137(3) 0.0285(10) Uani 1 1 d . . . . .
C84 C 0.3541(3) 0.3954(3) 0.0485(3) 0.0452(14) Uani 1 1 d . . . . .
H84A H 0.366580 0.430452 0.016083 0.068 Uiso 1 1 calc R U . . .
H84B H 0.367466 0.432007 0.106215 0.068 Uiso 1 1 calc R U . . .
H84C H 0.293923 0.361715 0.036575 0.068 Uiso 1 1 calc R U . . .
C85 C 0.5529(4) 0.4526(3) 0.0794(3) 0.0472(14) Uani 1 1 d . . . . .
H85A H 0.532207 0.484832 0.127949 0.071 Uiso 1 1 calc R U . . .
H85B H 0.553600 0.477685 0.038870 0.071 Uiso 1 1 calc R U . . .
H85C H 0.610304 0.454155 0.093722 0.071 Uiso 1 1 calc R U . . .
C86 C 0.6102(3) 0.2872(3) 0.0177(3) 0.0434(13) Uani 1 1 d . . . . .
H86A H 0.649646 0.342005 0.022131 0.065 Uiso 1 1 calc R U . . .
H86B H 0.616838 0.242301 -0.031148 0.065 Uiso 1 1 calc R U . . .
H86C H 0.622154 0.275822 0.065504 0.065 Uiso 1 1 calc R U . . .
C87 C 0.4436(4) 0.1280(3) -0.0724(3) 0.0445(13) Uani 1 1 d . . . . .
H87A H 0.500596 0.123591 -0.069840 0.067 Uiso 1 1 calc R U . . .
H87B H 0.421590 0.112148 -0.128882 0.067 Uiso 1 1 calc R U . . .
H87C H 0.406307 0.089839 -0.050045 0.067 Uiso 1 1 calc R U . . .
C88 C 0.2851(3) 0.1941(3) -0.0446(3) 0.0443(13) Uani 1 1 d . . . . .
H88A H 0.279907 0.161487 -0.103011 0.067 Uiso 1 1 calc R U . . .
H88B H 0.249171 0.230381 -0.034492 0.067 Uiso 1 1 calc R U . . .
H88C H 0.267184 0.155056 -0.016581 0.067 Uiso 1 1 calc R U . . .
C89 C 0.6763(3) 0.3307(3) 0.2762(3) 0.0388(12) Uani 1 1 d . . . . .
H89A H 0.708186 0.376919 0.326299 0.058 Uiso 1 1 calc R U . . .
H89B H 0.701437 0.339801 0.229493 0.058 Uiso 1 1 calc R U . . .
H89C H 0.678404 0.276565 0.276321 0.058 Uiso 1 1 calc R U . . .
C90 C 0.5649(4) 0.4334(3) 0.2700(3) 0.0495(15) Uani 1 1 d . . . . .
H90A H 0.589108 0.477726 0.323565 0.074 Uiso 1 1 calc R U . . .
H90B H 0.506838 0.431407 0.257424 0.074 Uiso 1 1 calc R U . . .
H90C H 0.599123 0.446174 0.229063 0.074 Uiso 1 1 calc R U . . .
C91 C 0.5287(3) 0.3285(3) 0.3688(3) 0.0353(11) Uani 1 1 d . . . . .
H91A H 0.471712 0.333251 0.371360 0.053 Uiso 1 1 calc R U . . .
H91B H 0.567898 0.376680 0.413177 0.053 Uiso 1 1 calc R U . . .
H91C H 0.528107 0.275521 0.373671 0.053 Uiso 1 1 calc R U . . .
C92 C 0.4958(4) 0.1127(3) 0.2509(4) 0.0602(18) Uani 1 1 d . . . . .
H92A H 0.552811 0.143794 0.280552 0.090 Uiso 1 1 calc R U . . .
H92B H 0.486275 0.051595 0.232127 0.090 Uiso 1 1 calc R U . . .
H92C H 0.453882 0.127487 0.286729 0.090 Uiso 1 1 calc R U . . .
C93 C 0.5631(4) 0.1043(3) 0.0936(4) 0.0482(14) Uani 1 1 d . . . . .
H93A H 0.550016 0.043001 0.078146 0.072 Uiso 1 1 calc R U . . .
H93B H 0.620530 0.133680 0.122541 0.072 Uiso 1 1 calc R U . . .
H93C H 0.559098 0.116579 0.044850 0.072 Uiso 1 1 calc R U . . .
C94 C 0.3756(3) 0.0767(3) 0.1101(3) 0.0450(13) Uani 1 1 d . . . . .
H94A H 0.335153 0.085922 0.149391 0.068 Uiso 1 1 calc R U . . .
H94B H 0.371069 0.016562 0.087804 0.068 Uiso 1 1 calc R U . . .
H94C H 0.362858 0.093495 0.066136 0.068 Uiso 1 1 calc R U . . .
C60A C 0.0304(7) 0.0855(15) 0.1902(9) 0.0296(10) Uani 0.51(2) 1 d D . P A 2
C66A C -0.0343(8) 0.0658(7) 0.3120(8) 0.0296(10) Uani 0.51(2) 1 d D . P A 2
H66D H -0.090493 0.055081 0.329951 0.044 Uiso 0.51(2) 1 calc R U P A 2
H66E H -0.012452 0.019681 0.308529 0.044 Uiso 0.51(2) 1 calc R U P A 2
H66F H 0.004131 0.119640 0.350821 0.044 Uiso 0.51(2) 1 calc R U P A 2
C61A C -0.0406(6) 0.0707(10) 0.2296(8) 0.0296(10) Uani 0.51(2) 1 d D . P A 2
C62A C -0.1184(7) 0.0613(10) 0.1924(11) 0.040(3) Uani 0.51(2) 1 d D . P A 2
C63A C -0.1254(9) 0.0667(8) 0.1178(11) 0.041(3) Uani 0.51(2) 1 d D . P A 2
C67A C -0.2119(9) 0.0541(13) 0.0794(15) 0.077(5) Uani 0.51(2) 1 d D . P A 2
H67D H -0.207111 0.059711 0.026942 0.116 Uiso 0.51(2) 1 calc R U P A 2
H67E H -0.249891 -0.002565 0.071458 0.116 Uiso 0.51(2) 1 calc R U P A 2
H67F H -0.234841 0.097019 0.115034 0.116 Uiso 0.51(2) 1 calc R U P A 2
C64A C -0.0535(10) 0.0837(10) 0.0807(10) 0.048(3) Uani 0.51(2) 1 d D . P A 2
C65A C 0.0252(9) 0.0924(12) 0.1149(9) 0.036(3) Uani 0.51(2) 1 d D . P A 2
C68A C 0.1021(11) 0.1106(14) 0.0714(10) 0.058(4) Uani 0.51(2) 1 d D . P A 2
H68D H 0.152247 0.114897 0.103589 0.087 Uiso 0.51(2) 1 calc R U P A 2
H68E H 0.093338 0.064522 0.018211 0.087 Uiso 0.51(2) 1 calc R U P A 2
H68F H 0.110480 0.164186 0.064460 0.087 Uiso 0.51(2) 1 calc R U P A 2
H62A H -0.166(3) 0.057(8) 0.221(4) 0.070 Uiso 0.51(2) 1 d D U P A 2
H64A H -0.058(3) 0.092(7) 0.031(3) 0.070 Uiso 0.51(2) 1 d D U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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
6 0 1 0.0980
-6 0 -1 0.1130
0 3 -1 0.1190
2 -7 3 0.1510
-1 0 4 0.0810
1 0 -4 0.0340
-3 5 4 0.1230
1 -4 6 0.1370
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
C49 Fe3 C50 41.91(17) . . ?
C49 Fe3 C51 69.59(17) . . ?
C49 Fe3 C52 69.32(17) . . ?
C49 Fe3 C53 41.84(17) . . ?
C49 Fe3 C54 95.36(17) . . ?
C49 Fe3 C55 114.19(18) . . ?
C49 Fe3 C56 154.03(19) . . ?
C49 Fe3 C57 154.46(18) . . ?
C49 Fe3 C58 114.77(17) . . ?
C50 Fe3 C51 40.67(17) . . ?
C50 Fe3 C52 68.71(17) . . ?
C50 Fe3 C53 70.04(18) . . ?
C50 Fe3 C55 152.08(17) . . ?
C50 Fe3 C56 163.79(19) . . ?
C50 Fe3 C57 125.37(19) . . ?
C51 Fe3 C56 131.49(18) . . ?
C52 Fe3 C51 40.71(18) . . ?
C52 Fe3 C56 114.89(18) . . ?
C52 Fe3 C57 132.44(18) . . ?
C53 Fe3 C51 69.32(18) . . ?
C53 Fe3 C52 40.87(17) . . ?
C53 Fe3 C55 101.33(19) . . ?
C53 Fe3 C56 123.7(2) . . ?
C53 Fe3 C57 162.9(2) . . ?
C54 Fe3 C50 115.28(17) . . ?
C54 Fe3 C51 155.18(18) . . ?
C54 Fe3 C52 152.70(19) . . ?
C54 Fe3 C53 112.99(18) . . ?
C54 Fe3 C55 42.11(17) . . ?
C54 Fe3 C56 69.40(17) . . ?
C54 Fe3 C57 69.35(18) . . ?
C54 Fe3 C58 41.75(17) . . ?
C55 Fe3 C51 162.13(18) . . ?
C55 Fe3 C52 122.59(18) . . ?
C55 Fe3 C56 40.73(17) . . ?
C55 Fe3 C57 68.52(19) . . ?
C57 Fe3 C51 116.24(18) . . ?
C57 Fe3 C56 39.88(19) . . ?
C58 Fe3 C50 104.35(18) . . ?
C58 Fe3 C51 125.86(19) . . ?
C58 Fe3 C52 165.34(19) . . ?
C58 Fe3 C53 150.64(18) . . ?
C58 Fe3 C55 69.70(18) . . ?
C58 Fe3 C56 68.16(18) . . ?
C58 Fe3 C57 40.55(17) . . ?
C48 N5 C54 124.9(3) . . ?
C48 N5 C69 118.9(3) . . ?
C54 N5 C69 115.5(3) . . ?
C48 N6 C49 125.0(3) . . ?
C48 N6 C59 117.4(3) . . ?
C49 N6 C59 116.9(3) . . ?
N5 C48 N6 130.6(4) . . ?
N5 C48 H48 114.7 . . ?
N6 C48 H48 114.7 . . ?
N6 C49 Fe3 121.8(2) . . ?
C50 C49 Fe3 71.6(2) . . ?
C50 C49 N6 125.9(4) . . ?
C53 C49 Fe3 71.7(2) . . ?
C53 C49 N6 124.7(4) . . ?
C53 C49 C50 109.4(4) . . ?
Fe3 C50 H50 127.5 . . ?
C49 C50 Fe3 66.5(2) . . ?
C49 C50 H50 126.2 . . ?
C51 C50 Fe3 71.3(2) . . ?
C51 C50 C49 107.6(4) . . ?
C51 C50 H50 126.2 . . ?
Fe3 C51 H51 127.8 . . ?
C50 C51 Fe3 68.0(2) . . ?
C50 C51 H51 126.2 . . ?
C50 C51 C52 107.5(4) . . ?
C52 C51 Fe3 69.5(2) . . ?
C52 C51 H51 126.2 . . ?
Fe3 C52 H52 128.0 . . ?
C51 C52 Fe3 69.8(2) . . ?
C51 C52 H52 125.6 . . ?
C53 C52 Fe3 68.2(2) . . ?
C53 C52 C51 108.7(4) . . ?
C53 C52 H52 125.6 . . ?
Fe3 C53 H53 127.4 . . ?
C49 C53 Fe3 66.5(2) . . ?
C49 C53 C52 106.7(4) . . ?
C49 C53 H53 126.7 . . ?
C52 C53 Fe3 71.0(3) . . ?
C52 C53 H53 126.7 . . ?
N5 C54 Fe3 122.0(3) . . ?
N5 C54 C55 126.2(4) . . ?
C55 C54 Fe3 71.4(2) . . ?
C58 C54 Fe3 71.2(2) . . ?
C58 C54 N5 125.6(4) . . ?
C58 C54 C55 108.2(4) . . ?
Fe3 C55 H55 127.2 . . ?
C54 C55 Fe3 66.5(2) . . ?
C54 C55 H55 126.6 . . ?
C56 C55 Fe3 71.2(2) . . ?
C56 C55 C54 106.8(4) . . ?
C56 C55 H55 126.6 . . ?
Fe3 C56 H56 128.0 . . ?
C55 C56 Fe3 68.0(2) . . ?
C55 C56 H56 125.7 . . ?
C57 C56 Fe3 69.8(2) . . ?
C57 C56 C55 108.6(4) . . ?
C57 C56 H56 125.7 . . ?
Fe3 C57 H57 127.5 . . ?
C56 C57 Fe3 70.3(3) . . ?
C56 C57 H57 125.8 . . ?
C56 C57 C58 108.4(4) . . ?
C58 C57 Fe3 67.9(2) . . ?
C58 C57 H57 125.8 . . ?
Fe3 C58 H58 126.9 . . ?
C54 C58 Fe3 67.1(2) . . ?
C54 C58 H58 126.0 . . ?
C57 C58 Fe3 71.5(2) . . ?
C57 C58 C54 108.0(4) . . ?
C57 C58 H58 126.0 . . ?
N6 C59 H59A 109.7 . . ?
N6 C59 H59B 109.7 . . ?
N6 C59 H59C 108.7 . . ?
N6 C59 H59D 108.7 . . ?
N6 C59 C60 109.9(9) . . ?
H59A C59 H59B 108.2 . . ?
H59C C59 H59D 107.6 . . ?
C60 C59 H59A 109.7 . . ?
C60 C59 H59B 109.7 . . ?
C60A C59 N6 114.2(9) . . ?
C60A C59 H59C 108.7 . . ?
C60A C59 H59D 108.7 . . ?
C61 C60 C59 118.7(9) . . ?
C61 C60 C65 119.5(8) . . ?
C65 C60 C59 121.8(9) . . ?
C60 C61 C66 122.8(9) . . ?
C62 C61 C60 119.5(9) . . ?
C62 C61 C66 117.7(9) . . ?
C61 C62 H62 119.2 . . ?
C63 C62 C61 121.6(10) . . ?
C63 C62 H62 119.2 . . ?
C62 C63 C64 119.2(9) . . ?
C62 C63 C67 120.9(10) . . ?
C64 C63 C67 119.8(10) . . ?
C63 C64 H64 119.7 . . ?
C63 C64 C65 120.7(9) . . ?
C65 C64 H64 119.7 . . ?
C60 C65 C68 122.8(9) . . ?
C64 C65 C60 119.5(10) . . ?
C64 C65 C68 117.7(9) . . ?
C61 C66 H66A 109.5 . . ?
C61 C66 H66B 109.5 . . ?
C61 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C63 C67 H67A 109.5 . . ?
C63 C67 H67B 109.5 . . ?
C63 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N5 C69 H69A 108.6 . . ?
N5 C69 H69B 108.6 . . ?
N5 C69 C70 114.6(3) . . ?
H69A C69 H69B 107.6 . . ?
C70 C69 H69A 108.6 . . ?
C70 C69 H69B 108.6 . . ?
C71 C70 C69 121.0(4) . . ?
C71 C70 C75 119.8(4) . . ?
C75 C70 C69 119.0(4) . . ?
C70 C71 C72 118.4(4) . . ?
C70 C71 C76 122.7(4) . . ?
C72 C71 C76 118.8(4) . . ?
C71 C72 H72 118.6 . . ?
C73 C72 C71 122.8(4) . . ?
C73 C72 H72 118.6 . . ?
C72 C73 C77 120.3(4) . . ?
C74 C73 C72 117.6(4) . . ?
C74 C73 C77 122.0(4) . . ?
C73 C74 H74 119.0 . . ?
C73 C74 C75 122.1(4) . . ?
C75 C74 H74 119.0 . . ?
C70 C75 C78 121.5(4) . . ?
C74 C75 C70 119.2(4) . . ?
C74 C75 C78 119.3(4) . . ?
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 . . ?
C73 C77 H77A 109.5 . . ?
C73 C77 H77B 109.5 . . ?
C73 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C75 C78 H78A 109.5 . . ?
C75 C78 H78B 109.5 . . ?
C75 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
N2 C1 H1 115.3 . . ?
N2 C1 N3 129.3(4) . . ?
N3 C1 H1 115.3 . . ?
C2 Fe1 C3 41.89(16) . . ?
C2 Fe1 C4 69.31(16) . . ?
C2 Fe1 C5 69.23(16) . . ?
C2 Fe1 C6 41.83(16) . . ?
C2 Fe1 C8 113.83(17) . . ?
C2 Fe1 C9 153.49(17) . . ?
C2 Fe1 C10 154.17(17) . . ?
C2 Fe1 C11 114.39(16) . . ?
C3 Fe1 C4 40.67(16) . . ?
C3 Fe1 C5 68.64(16) . . ?
C3 Fe1 C6 70.12(16) . . ?
C3 Fe1 C9 124.29(17) . . ?
C3 Fe1 C10 163.51(17) . . ?
C4 Fe1 C5 40.33(16) . . ?
C4 Fe1 C9 116.14(17) . . ?
C5 Fe1 C9 132.92(17) . . ?
C6 Fe1 C4 69.05(16) . . ?
C6 Fe1 C5 40.95(16) . . ?
C6 Fe1 C9 163.96(17) . . ?
C6 Fe1 C10 124.21(17) . . ?
C7 Fe1 C2 95.04(16) . . ?
C7 Fe1 C3 114.88(17) . . ?
C7 Fe1 C4 154.91(17) . . ?
C7 Fe1 C5 152.64(17) . . ?
C7 Fe1 C6 112.73(17) . . ?
C7 Fe1 C8 41.89(17) . . ?
C7 Fe1 C9 69.54(17) . . ?
C7 Fe1 C10 69.31(17) . . ?
C7 Fe1 C11 42.24(16) . . ?
C8 Fe1 C3 103.32(17) . . ?
C8 Fe1 C4 125.59(17) . . ?
C8 Fe1 C5 165.01(16) . . ?
C8 Fe1 C6 150.00(17) . . ?
C8 Fe1 C9 40.66(17) . . ?
C8 Fe1 C10 68.56(17) . . ?
C8 Fe1 C11 70.13(17) . . ?
C10 Fe1 C4 131.97(17) . . ?
C10 Fe1 C5 115.62(17) . . ?
C10 Fe1 C9 40.46(16) . . ?
C11 Fe1 C3 152.10(17) . . ?
C11 Fe1 C4 162.17(17) . . ?
C11 Fe1 C5 122.97(16) . . ?
C11 Fe1 C6 101.54(16) . . ?
C11 Fe1 C9 68.99(17) . . ?
C11 Fe1 C10 40.51(16) . . ?
C1 N2 C7 125.4(3) . . ?
C1 N2 C22 117.2(3) . . ?
C7 N2 C22 116.4(3) . . ?
N3 C2 Fe1 122.4(3) . . ?
C3 C2 Fe1 71.4(2) . . ?
C3 C2 N3 125.2(3) . . ?
C3 C2 C6 109.5(3) . . ?
C6 C2 Fe1 71.7(2) . . ?
C6 C2 N3 125.4(4) . . ?
C1 N3 C2 124.9(3) . . ?
C1 N3 C12 119.6(3) . . ?
C2 N3 C12 115.3(3) . . ?
Fe1 C3 H3 127.1 . . ?
C2 C3 Fe1 66.7(2) . . ?
C2 C3 H3 126.4 . . ?
C4 C3 Fe1 71.3(2) . . ?
C4 C3 C2 107.2(4) . . ?
C4 C3 H3 126.4 . . ?
Fe1 C4 H4 127.8 . . ?
C3 C4 Fe1 68.1(2) . . ?
C3 C4 H4 125.9 . . ?
C3 C4 C5 108.3(4) . . ?
C5 C4 Fe1 69.8(2) . . ?
C5 C4 H4 125.9 . . ?
Fe1 C5 H5 127.9 . . ?
C4 C5 Fe1 69.8(2) . . ?
C4 C5 H5 125.6 . . ?
C4 C5 C6 108.7(4) . . ?
C6 C5 Fe1 68.2(2) . . ?
C6 C5 H5 125.6 . . ?
Fe1 C6 H6 127.3 . . ?
C2 C6 Fe1 66.5(2) . . ?
C2 C6 C5 106.3(3) . . ?
C2 C6 H6 126.8 . . ?
C5 C6 Fe1 70.8(2) . . ?
C5 C6 H6 126.8 . . ?
N2 C7 Fe1 122.6(3) . . ?
N2 C7 C11 125.0(4) . . ?
C8 C7 Fe1 71.5(2) . . ?
C8 C7 N2 126.2(4) . . ?
C8 C7 C11 108.8(4) . . ?
C11 C7 Fe1 71.5(2) . . ?
Fe1 C8 H8 127.3 . . ?
C7 C8 Fe1 66.6(2) . . ?
C7 C8 H8 126.1 . . ?
C9 C8 Fe1 71.5(2) . . ?
C9 C8 C7 107.7(4) . . ?
C9 C8 H8 126.1 . . ?
Fe1 C9 H9 127.9 . . ?
C8 C9 Fe1 67.8(2) . . ?
C8 C9 H9 126.2 . . ?
C8 C9 C10 107.6(4) . . ?
C10 C9 Fe1 69.6(2) . . ?
C10 C9 H9 126.2 . . ?
Fe1 C10 H10 127.9 . . ?
C9 C10 Fe1 70.0(2) . . ?
C9 C10 H10 125.4 . . ?
C11 C10 Fe1 68.3(2) . . ?
C11 C10 C9 109.2(4) . . ?
C11 C10 H10 125.4 . . ?
Fe1 C11 H11 127.3 . . ?
C7 C11 Fe1 66.3(2) . . ?
C7 C11 H11 126.7 . . ?
C10 C11 Fe1 71.2(2) . . ?
C10 C11 C7 106.6(4) . . ?
C10 C11 H11 126.7 . . ?
N3 C12 H12A 108.9 . . ?
N3 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
C13 C12 N3 113.5(3) . . ?
C13 C12 H12A 108.9 . . ?
C13 C12 H12B 108.9 . . ?
C14 C13 C12 118.9(4) . . ?
C18 C13 C12 120.6(4) . . ?
C18 C13 C14 120.4(4) . . ?
C13 C14 C19 121.9(4) . . ?
C15 C14 C13 118.8(4) . . ?
C15 C14 C19 119.3(4) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 C14 121.8(4) . . ?
C16 C15 H15 119.1 . . ?
C15 C16 C20 120.5(4) . . ?
C17 C16 C15 118.7(4) . . ?
C17 C16 C20 120.8(4) . . ?
C16 C17 H17 119.3 . . ?
C16 C17 C18 121.4(4) . . ?
C18 C17 H17 119.3 . . ?
C13 C18 C17 118.9(4) . . ?
C13 C18 C21 121.9(4) . . ?
C17 C18 C21 119.1(4) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C22 H22A 108.8 . . ?
N2 C22 H22B 108.8 . . ?
N2 C22 C23 113.9(3) . . ?
H22A C22 H22B 107.7 . . ?
C23 C22 H22A 108.8 . . ?
C23 C22 H22B 108.8 . . ?
C24 C23 C22 118.3(4) . . ?
C28 C23 C22 121.6(4) . . ?
C28 C23 C24 120.1(4) . . ?
C23 C24 C29 121.9(4) . . ?
C25 C24 C23 118.6(4) . . ?
C25 C24 C29 119.4(4) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 C24 121.8(4) . . ?
C26 C25 H25 119.1 . . ?
C25 C26 C27 118.3(4) . . ?
C25 C26 C30 120.8(4) . . ?
C27 C26 C30 121.0(5) . . ?
C26 C27 H27 118.9 . . ?
C26 C27 C28 122.2(4) . . ?
C28 C27 H27 118.9 . . ?
C23 C28 C27 119.0(4) . . ?
C23 C28 C31 122.2(4) . . ?
C27 C28 C31 118.8(4) . . ?
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 . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N1 Fe2 Br1 103.59(10) . . ?
N1 Fe2 C32 164.46(15) . . ?
N1 Fe2 C33 145.44(16) . . ?
N1 Fe2 C34 114.29(15) . . ?
N1 Fe2 C35 107.44(15) . . ?
N1 Fe2 C36 130.04(16) . . ?
C32 Fe2 Br1 90.17(10) . . ?
C33 Fe2 Br1 99.61(11) . . ?
C33 Fe2 C32 34.29(15) . . ?
C34 Fe2 Br1 133.39(11) . . ?
C34 Fe2 C32 57.84(15) . . ?
C34 Fe2 C33 34.88(15) . . ?
C34 Fe2 C36 58.76(16) . . ?
C35 Fe2 Br1 147.54(11) . . ?
C35 Fe2 C32 57.93(15) . . ?
C35 Fe2 C33 58.19(15) . . ?
C35 Fe2 C34 35.54(15) . . ?
C35 Fe2 C36 35.16(16) . . ?
C36 Fe2 Br1 114.32(12) . . ?
C36 Fe2 C32 34.90(15) . . ?
C36 Fe2 C33 58.02(15) . . ?
N1 Si1 C42 112.1(2) . . ?
N1 Si1 C43 112.2(2) . . ?
N1 Si1 C44 110.7(2) . . ?
C43 Si1 C42 109.3(2) . . ?
C43 Si1 C44 106.3(3) . . ?
C44 Si1 C42 105.9(3) . . ?
Si1 N1 Fe2 113.9(2) . . ?
Si2 N1 Fe2 121.3(2) . . ?
Si2 N1 Si1 124.2(2) . . ?
N1 Si2 C45 110.52(19) . . ?
N1 Si2 C46 112.6(2) . . ?
N1 Si2 C47 115.1(2) . . ?
C45 Si2 C47 104.6(2) . . ?
C46 Si2 C45 108.4(2) . . ?
C46 Si2 C47 105.0(2) . . ?
C33 C32 Fe2 71.8(2) . . ?
C33 C32 C36 107.8(4) . . ?
C33 C32 C37 126.1(4) . . ?
C36 C32 Fe2 70.5(2) . . ?
C36 C32 C37 126.1(4) . . ?
C37 C32 Fe2 124.3(3) . . ?
C32 C33 Fe2 74.0(2) . . ?
C32 C33 C34 108.6(4) . . ?
C32 C33 C38 124.7(4) . . ?
C34 C33 Fe2 70.8(2) . . ?
C34 C33 C38 126.7(4) . . ?
C38 C33 Fe2 122.5(3) . . ?
C33 C34 Fe2 74.3(2) . . ?
C33 C34 C35 107.5(4) . . ?
C33 C34 C39 126.1(4) . . ?
C35 C34 Fe2 71.7(2) . . ?
C35 C34 C39 125.8(4) . . ?
C39 C34 Fe2 126.6(3) . . ?
C34 C35 Fe2 72.8(2) . . ?
C34 C35 C40 125.4(4) . . ?
C36 C35 Fe2 73.7(2) . . ?
C36 C35 C34 108.6(4) . . ?
C36 C35 C40 126.0(4) . . ?
C40 C35 Fe2 121.8(3) . . ?
C32 C36 Fe2 74.6(2) . . ?
C32 C36 C41 125.6(5) . . ?
C35 C36 Fe2 71.1(2) . . ?
C35 C36 C32 107.5(4) . . ?
C35 C36 C41 126.5(5) . . ?
C41 C36 Fe2 125.9(3) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si1 C42 H42A 109.5 . . ?
Si1 C42 H42B 109.5 . . ?
Si1 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si1 C43 H43A 109.5 . . ?
Si1 C43 H43B 109.5 . . ?
Si1 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si1 C44 H44A 109.5 . . ?
Si1 C44 H44B 109.5 . . ?
Si1 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si2 C45 H45A 109.5 . . ?
Si2 C45 H45B 109.5 . . ?
Si2 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Si2 C46 H46A 109.5 . . ?
Si2 C46 H46B 109.5 . . ?
Si2 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Si2 C47 H47A 109.5 . . ?
Si2 C47 H47B 109.5 . . ?
Si2 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N4 Fe4 Br2 102.00(11) . . ?
N4 Fe4 C79 160.85(15) . . ?
N4 Fe4 C80 125.51(15) . . ?
N4 Fe4 C81 106.22(15) . . ?
N4 Fe4 C82 117.02(15) . . ?
N4 Fe4 C83 150.34(15) . . ?
C79 Fe4 Br2 93.22(11) . . ?
C79 Fe4 C81 58.82(15) . . ?
C79 Fe4 C82 58.92(15) . . ?
C80 Fe4 Br2 122.09(12) . . ?
C80 Fe4 C79 35.38(15) . . ?
C80 Fe4 C81 35.33(15) . . ?
C80 Fe4 C82 58.89(15) . . ?
C80 Fe4 C83 58.89(15) . . ?
C81 Fe4 Br2 151.73(10) . . ?
C82 Fe4 Br2 128.54(12) . . ?
C82 Fe4 C81 35.33(15) . . ?
C83 Fe4 Br2 96.24(11) . . ?
C83 Fe4 C79 35.21(15) . . ?
C83 Fe4 C81 59.01(16) . . ?
C83 Fe4 C82 35.68(15) . . ?
N4 Si3 C89 113.5(2) . . ?
N4 Si3 C90 111.2(2) . . ?
N4 Si3 C91 114.3(2) . . ?
C89 Si3 C90 107.2(3) . . ?
C89 Si3 C91 105.4(2) . . ?
C90 Si3 C91 104.7(2) . . ?
N4 Si4 C92 113.5(2) . . ?
N4 Si4 C93 111.8(2) . . ?
N4 Si4 C94 111.5(2) . . ?
C92 Si4 C93 106.0(3) . . ?
C94 Si4 C92 104.7(3) . . ?
C94 Si4 C93 108.9(3) . . ?
Si3 N4 Fe4 117.56(17) . . ?
Si3 N4 Si4 126.8(2) . . ?
Si4 N4 Fe4 115.56(18) . . ?
C80 C79 Fe4 71.9(2) . . ?
C80 C79 C84 125.8(4) . . ?
C83 C79 Fe4 72.3(2) . . ?
C83 C79 C80 108.1(4) . . ?
C83 C79 C84 126.0(4) . . ?
C84 C79 Fe4 122.9(3) . . ?
C79 C80 Fe4 72.7(2) . . ?
C79 C80 C81 108.6(4) . . ?
C79 C80 C85 124.6(4) . . ?
C81 C80 Fe4 73.4(2) . . ?
C81 C80 C85 126.0(4) . . ?
C85 C80 Fe4 127.9(3) . . ?
C80 C81 Fe4 71.2(3) . . ?
C80 C81 C82 107.5(4) . . ?
C80 C81 C86 126.1(4) . . ?
C82 C81 Fe4 71.9(3) . . ?
C82 C81 C86 126.3(4) . . ?
C86 C81 Fe4 120.5(3) . . ?
C81 C82 Fe4 72.8(3) . . ?
C81 C82 C83 107.8(4) . . ?
C81 C82 C87 126.5(5) . . ?
C83 C82 Fe4 71.8(3) . . ?
C83 C82 C87 125.3(4) . . ?
C87 C82 Fe4 126.5(3) . . ?
C79 C83 Fe4 72.5(2) . . ?
C79 C83 C82 108.0(4) . . ?
C79 C83 C88 126.8(4) . . ?
C82 C83 Fe4 72.5(3) . . ?
C82 C83 C88 125.2(4) . . ?
C88 C83 Fe4 121.9(3) . . ?
C79 C84 H84A 109.5 . . ?
C79 C84 H84B 109.5 . . ?
C79 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C80 C85 H85A 109.5 . . ?
C80 C85 H85B 109.5 . . ?
C80 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C81 C86 H86A 109.5 . . ?
C81 C86 H86B 109.5 . . ?
C81 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C82 C87 H87A 109.5 . . ?
C82 C87 H87B 109.5 . . ?
C82 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C83 C88 H88A 109.5 . . ?
C83 C88 H88B 109.5 . . ?
C83 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
Si3 C89 H89A 109.5 . . ?
Si3 C89 H89B 109.5 . . ?
Si3 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
Si3 C90 H90A 109.5 . . ?
Si3 C90 H90B 109.5 . . ?
Si3 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
Si3 C91 H91A 109.5 . . ?
Si3 C91 H91B 109.5 . . ?
Si3 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
Si4 C92 H92A 109.5 . . ?
Si4 C92 H92B 109.5 . . ?
Si4 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
Si4 C93 H93A 109.5 . . ?
Si4 C93 H93B 109.5 . . ?
Si4 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
Si4 C94 H94A 109.5 . . ?
Si4 C94 H94B 109.5 . . ?
Si4 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C61A C60A C59 119.1(8) . . ?
C61A C60A C65A 121.3(9) . . ?
C65A C60A C59 119.5(9) . . ?
H66D C66A H66E 109.5 . . ?
H66D C66A H66F 109.5 . . ?
H66E C66A H66F 109.5 . . ?
C61A C66A H66D 109.5 . . ?
C61A C66A H66E 109.5 . . ?
C61A C66A H66F 109.5 . . ?
C60A C61A C66A 121.2(8) . . ?
C60A C61A C62A 118.9(9) . . ?
C62A C61A C66A 119.9(9) . . ?
C61A C62A H62A 119(3) . . ?
C63A C62A C61A 120.9(10) . . ?
C63A C62A H62A 120(3) . . ?
C62A C63A C67A 118.6(12) . . ?
C62A C63A C64A 119.1(9) . . ?
C64A C63A C67A 122.2(11) . . ?
C63A C67A H67D 109.5 . . ?
C63A C67A H67E 109.5 . . ?
C63A C67A H67F 109.5 . . ?
H67D C67A H67E 109.5 . . ?
H67D C67A H67F 109.5 . . ?
H67E C67A H67F 109.5 . . ?
C63A C64A C65A 122.0(10) . . ?
C63A C64A H64A 119(3) . . ?
C65A C64A H64A 119(3) . . ?
C60A C65A C68A 122.3(10) . . ?
C64A C65A C60A 117.8(10) . . ?
C64A C65A C68A 119.9(10) . . ?
C65A C68A H68D 109.5 . . ?
C65A C68A H68E 109.5 . . ?
C65A C68A H68F 109.5 . . ?
H68D C68A H68E 109.5 . . ?
H68D C68A H68F 109.5 . . ?
H68E C68A H68F 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
Fe3 C49 1.955(4) . ?
Fe3 C50 2.023(4) . ?
Fe3 C51 2.066(4) . ?
Fe3 C52 2.062(4) . ?
Fe3 C53 2.025(4) . ?
Fe3 C54 1.960(4) . ?
Fe3 C55 2.027(4) . ?
Fe3 C56 2.069(4) . ?
Fe3 C57 2.062(4) . ?
Fe3 C58 2.015(4) . ?
N5 C48 1.305(5) . ?
N5 C54 1.425(5) . ?
N5 C69 1.502(4) . ?
N6 C48 1.315(5) . ?
N6 C49 1.427(5) . ?
N6 C59 1.510(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.424(6) . ?
C49 C53 1.422(6) . ?
C50 H50 0.9500 . ?
C50 C51 1.421(6) . ?
C51 H51 0.9500 . ?
C51 C52 1.436(6) . ?
C52 H52 0.9500 . ?
C52 C53 1.427(6) . ?
C53 H53 0.9500 . ?
C54 C55 1.434(6) . ?
C54 C58 1.417(6) . ?
C55 H55 0.9500 . ?
C55 C56 1.426(6) . ?
C56 H56 0.9500 . ?
C56 C57 1.409(7) . ?
C57 H57 0.9500 . ?
C57 C58 1.413(6) . ?
C58 H58 0.9500 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 H59C 0.9900 . ?
C59 H59D 0.9900 . ?
C59 C60 1.532(10) . ?
C59 C60A 1.482(10) . ?
C60 C61 1.406(11) . ?
C60 C65 1.410(11) . ?
C61 C62 1.391(10) . ?
C61 C66 1.514(11) . ?
C62 H62 0.9500 . ?
C62 C63 1.383(13) . ?
C63 C64 1.391(14) . ?
C63 C67 1.509(11) . ?
C64 H64 0.9500 . ?
C64 C65 1.406(12) . ?
C65 C68 1.536(13) . ?
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 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.502(6) . ?
C70 C71 1.394(6) . ?
C70 C75 1.411(6) . ?
C71 C72 1.397(6) . ?
C71 C76 1.506(6) . ?
C72 H72 0.9500 . ?
C72 C73 1.385(6) . ?
C73 C74 1.382(6) . ?
C73 C77 1.510(6) . ?
C74 H74 0.9500 . ?
C74 C75 1.388(6) . ?
C75 C78 1.512(6) . ?
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 . ?
C1 H1 0.9500 . ?
C1 N2 1.321(5) . ?
C1 N3 1.328(5) . ?
Fe1 C2 1.962(4) . ?
Fe1 C3 2.024(4) . ?
Fe1 C4 2.066(4) . ?
Fe1 C5 2.066(4) . ?
Fe1 C6 2.031(4) . ?
Fe1 C7 1.954(4) . ?
Fe1 C8 2.019(4) . ?
Fe1 C9 2.067(4) . ?
Fe1 C10 2.062(4) . ?
Fe1 C11 2.024(4) . ?
N2 C7 1.424(5) . ?
N2 C22 1.498(5) . ?
C2 N3 1.427(5) . ?
C2 C3 1.426(5) . ?
C2 C6 1.427(5) . ?
N3 C12 1.504(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.422(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.424(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.434(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.422(6) . ?
C7 C11 1.435(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.420(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.428(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.415(6) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.498(6) . ?
C13 C14 1.405(6) . ?
C13 C18 1.392(6) . ?
C14 C15 1.389(6) . ?
C14 C19 1.512(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.385(6) . ?
C16 C17 1.384(6) . ?
C16 C20 1.508(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.400(6) . ?
C18 C21 1.512(6) . ?
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 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.503(5) . ?
C23 C24 1.413(5) . ?
C23 C28 1.392(6) . ?
C24 C25 1.403(6) . ?
C24 C29 1.501(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.383(6) . ?
C26 C27 1.385(6) . ?
C26 C30 1.508(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.395(6) . ?
C28 C31 1.506(6) . ?
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 . ?
Br1 Fe2 2.4972(7) . ?
Fe2 N1 1.976(3) . ?
Fe2 C32 2.408(4) . ?
Fe2 C33 2.380(4) . ?
Fe2 C34 2.335(4) . ?
Fe2 C35 2.320(4) . ?
Fe2 C36 2.353(4) . ?
Si1 N1 1.724(4) . ?
Si1 C42 1.881(5) . ?
Si1 C43 1.867(5) . ?
Si1 C44 1.875(5) . ?
N1 Si2 1.682(4) . ?
Si2 C45 1.880(5) . ?
Si2 C46 1.877(5) . ?
Si2 C47 1.890(4) . ?
C32 C33 1.411(6) . ?
C32 C36 1.429(6) . ?
C32 C37 1.499(6) . ?
C33 C34 1.414(6) . ?
C33 C38 1.500(6) . ?
C34 C35 1.421(6) . ?
C34 C39 1.499(6) . ?
C35 C36 1.412(6) . ?
C35 C40 1.513(6) . ?
C36 C41 1.505(6) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
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 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
Br2 Fe4 2.5196(8) . ?
Fe4 N4 1.966(3) . ?
Fe4 C79 2.335(4) . ?
Fe4 C80 2.325(4) . ?
Fe4 C81 2.354(5) . ?
Fe4 C82 2.342(5) . ?
Fe4 C83 2.332(4) . ?
Si3 N4 1.697(4) . ?
Si3 C89 1.865(5) . ?
Si3 C90 1.868(4) . ?
Si3 C91 1.870(5) . ?
Si4 N4 1.709(3) . ?
Si4 C92 1.872(5) . ?
Si4 C93 1.884(5) . ?
Si4 C94 1.867(5) . ?
C79 C80 1.416(6) . ?
C79 C83 1.412(6) . ?
C79 C84 1.497(6) . ?
C80 C81 1.420(6) . ?
C80 C85 1.500(6) . ?
C81 C82 1.425(6) . ?
C81 C86 1.497(6) . ?
C82 C83 1.432(6) . ?
C82 C87 1.507(6) . ?
C83 C88 1.506(6) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
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 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C60A C61A 1.388(11) . ?
C60A C65A 1.399(11) . ?
C66A H66D 0.9800 . ?
C66A H66E 0.9800 . ?
C66A H66F 0.9800 . ?
C66A C61A 1.510(11) . ?
C61A C62A 1.391(10) . ?
C62A C63A 1.379(14) . ?
C62A H62A 0.946(18) . ?
C63A C67A 1.513(12) . ?
C63A C64A 1.382(15) . ?
C67A H67D 0.9800 . ?
C67A H67E 0.9800 . ?
C67A H67F 0.9800 . ?
C64A C65A 1.386(12) . ?
C64A H64A 0.953(18) . ?
C65A C68A 1.518(13) . ?
C68A H68D 0.9800 . ?
C68A H68E 0.9800 . ?
C68A H68F 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
Fe3 C49 C50 C51 -59.7(3) . . . . ?
Fe3 C49 C53 C52 59.9(3) . . . . ?
Fe3 C50 C51 C52 -58.4(3) . . . . ?
Fe3 C51 C52 C53 -57.1(3) . . . . ?
Fe3 C52 C53 C49 -57.0(3) . . . . ?
Fe3 C54 C55 C56 -60.1(3) . . . . ?
Fe3 C54 C58 C57 60.1(3) . . . . ?
Fe3 C55 C56 C57 -58.1(3) . . . . ?
Fe3 C56 C57 C58 -57.3(3) . . . . ?
Fe3 C57 C58 C54 -57.3(3) . . . . ?
N5 C54 C55 Fe3 -116.6(4) . . . . ?
N5 C54 C55 C56 -176.7(3) . . . . ?
N5 C54 C58 Fe3 116.4(4) . . . . ?
N5 C54 C58 C57 176.5(3) . . . . ?
N5 C69 C70 C71 -112.6(4) . . . . ?
N5 C69 C70 C75 71.2(5) . . . . ?
N6 C49 C50 Fe3 -116.4(4) . . . . ?
N6 C49 C50 C51 -176.1(4) . . . . ?
N6 C49 C53 Fe3 116.5(4) . . . . ?
N6 C49 C53 C52 176.3(3) . . . . ?
N6 C59 C60 C61 -75.2(15) . . . . ?
N6 C59 C60 C65 101.2(19) . . . . ?
N6 C59 C60A C61A -78.0(15) . . . . ?
N6 C59 C60A C65A 96.9(17) . . . . ?
C48 N5 C54 Fe3 -3.6(6) . . . . ?
C48 N5 C54 C55 85.9(5) . . . . ?
C48 N5 C54 C58 -92.5(5) . . . . ?
C48 N5 C69 C70 29.9(5) . . . . ?
C48 N6 C49 Fe3 3.9(6) . . . . ?
C48 N6 C49 C50 93.3(5) . . . . ?
C48 N6 C49 C53 -84.9(5) . . . . ?
C48 N6 C59 C60 -42.2(7) . . . . ?
C48 N6 C59 C60A -35.2(8) . . . . ?
C49 N6 C48 N5 -7.3(7) . . . . ?
C49 N6 C59 C60 146.1(6) . . . . ?
C49 N6 C59 C60A 153.2(6) . . . . ?
C49 C50 C51 Fe3 56.7(2) . . . . ?
C49 C50 C51 C52 -1.7(4) . . . . ?
C50 C49 C53 Fe3 -62.0(3) . . . . ?
C50 C49 C53 C52 -2.2(4) . . . . ?
C50 C51 C52 Fe3 57.5(3) . . . . ?
C50 C51 C52 C53 0.3(4) . . . . ?
C51 C52 C53 Fe3 58.1(3) . . . . ?
C51 C52 C53 C49 1.1(4) . . . . ?
C53 C49 C50 Fe3 62.1(3) . . . . ?
C53 C49 C50 C51 2.4(4) . . . . ?
C54 N5 C48 N6 7.1(7) . . . . ?
C54 N5 C69 C70 -159.1(4) . . . . ?
C54 C55 C56 Fe3 57.1(3) . . . . ?
C54 C55 C56 C57 -1.0(4) . . . . ?
C55 C54 C58 Fe3 -62.2(3) . . . . ?
C55 C54 C58 C57 -2.1(4) . . . . ?
C55 C56 C57 Fe3 57.0(3) . . . . ?
C55 C56 C57 C58 -0.3(4) . . . . ?
C56 C57 C58 Fe3 58.8(3) . . . . ?
C56 C57 C58 C54 1.5(4) . . . . ?
C58 C54 C55 Fe3 62.1(3) . . . . ?
C58 C54 C55 C56 1.9(4) . . . . ?
C59 N6 C48 N5 -178.2(4) . . . . ?
C59 N6 C49 Fe3 174.9(3) . . . . ?
C59 N6 C49 C50 -95.7(4) . . . . ?
C59 N6 C49 C53 86.0(5) . . . . ?
C59 C60 C61 C62 179.2(17) . . . . ?
C59 C60 C61 C66 2(2) . . . . ?
C59 C60 C65 C64 -178.3(16) . . . . ?
C59 C60 C65 C68 2(3) . . . . ?
C59 C60A C61A C66A -3(2) . . . . ?
C59 C60A C61A C62A 175.9(17) . . . . ?
C59 C60A C65A C64A -175.1(15) . . . . ?
C59 C60A C65A C68A 4(3) . . . . ?
C60 C61 C62 C63 -2(2) . . . . ?
C61 C60 C65 C64 -2(3) . . . . ?
C61 C60 C65 C68 178.1(14) . . . . ?
C61 C62 C63 C64 1.3(19) . . . . ?
C61 C62 C63 C67 -178.0(15) . . . . ?
C62 C63 C64 C65 -0.5(18) . . . . ?
C63 C64 C65 C60 1(2) . . . . ?
C63 C64 C65 C68 -179.2(12) . . . . ?
C65 C60 C61 C62 3(2) . . . . ?
C65 C60 C61 C66 -174.8(16) . . . . ?
C66 C61 C62 C63 175.2(11) . . . . ?
C67 C63 C64 C65 178.8(14) . . . . ?
C69 N5 C48 N6 177.1(4) . . . . ?
C69 N5 C54 Fe3 -174.0(3) . . . . ?
C69 N5 C54 C55 -84.4(5) . . . . ?
C69 N5 C54 C58 97.2(4) . . . . ?
C69 C70 C71 C72 -175.2(3) . . . . ?
C69 C70 C71 C76 2.5(6) . . . . ?
C69 C70 C75 C74 173.8(3) . . . . ?
C69 C70 C75 C78 -5.1(5) . . . . ?
C70 C71 C72 C73 1.6(6) . . . . ?
C71 C70 C75 C74 -2.5(5) . . . . ?
C71 C70 C75 C78 178.6(3) . . . . ?
C71 C72 C73 C74 -2.6(6) . . . . ?
C71 C72 C73 C77 174.9(4) . . . . ?
C72 C73 C74 C75 1.1(6) . . . . ?
C73 C74 C75 C70 1.5(6) . . . . ?
C73 C74 C75 C78 -179.6(4) . . . . ?
C75 C70 C71 C72 1.1(5) . . . . ?
C75 C70 C71 C76 178.8(4) . . . . ?
C76 C71 C72 C73 -176.2(4) . . . . ?
C77 C73 C74 C75 -176.4(4) . . . . ?
C1 N2 C7 Fe1 0.0(5) . . . . ?
C1 N2 C7 C8 90.0(5) . . . . ?
C1 N2 C7 C11 -89.3(5) . . . . ?
C1 N2 C22 C23 -42.4(5) . . . . ?
C1 N3 C12 C13 19.7(5) . . . . ?
Fe1 C2 N3 C1 -6.5(5) . . . . ?
Fe1 C2 N3 C12 179.0(3) . . . . ?
Fe1 C2 C3 C4 60.1(3) . . . . ?
Fe1 C2 C6 C5 -60.0(3) . . . . ?
Fe1 C3 C4 C5 58.4(3) . . . . ?
Fe1 C4 C5 C6 57.2(3) . . . . ?
Fe1 C5 C6 C2 57.2(3) . . . . ?
Fe1 C7 C8 C9 -59.9(3) . . . . ?
Fe1 C7 C11 C10 60.1(3) . . . . ?
Fe1 C8 C9 C10 -58.4(3) . . . . ?
Fe1 C9 C10 C11 -57.1(3) . . . . ?
Fe1 C10 C11 C7 -57.0(2) . . . . ?
N2 C1 N3 C2 8.6(6) . . . . ?
N2 C1 N3 C12 -177.1(4) . . . . ?
N2 C7 C8 Fe1 -117.3(4) . . . . ?
N2 C7 C8 C9 -177.2(3) . . . . ?
N2 C7 C11 Fe1 117.3(4) . . . . ?
N2 C7 C11 C10 177.4(3) . . . . ?
N2 C22 C23 C24 -73.2(5) . . . . ?
N2 C22 C23 C28 109.4(4) . . . . ?
C2 N3 C12 C13 -165.4(3) . . . . ?
C2 C3 C4 Fe1 -57.2(3) . . . . ?
C2 C3 C4 C5 1.2(4) . . . . ?
N3 C1 N2 C7 -5.0(6) . . . . ?
N3 C1 N2 C22 -173.5(4) . . . . ?
N3 C2 C3 Fe1 117.0(4) . . . . ?
N3 C2 C3 C4 177.1(4) . . . . ?
N3 C2 C6 Fe1 -117.2(4) . . . . ?
N3 C2 C6 C5 -177.1(3) . . . . ?
N3 C12 C13 C14 74.9(4) . . . . ?
N3 C12 C13 C18 -104.5(4) . . . . ?
C3 C2 N3 C1 -95.6(5) . . . . ?
C3 C2 N3 C12 89.9(5) . . . . ?
C3 C2 C6 Fe1 61.7(3) . . . . ?
C3 C2 C6 C5 1.8(4) . . . . ?
C3 C4 C5 Fe1 -57.3(3) . . . . ?
C3 C4 C5 C6 -0.1(4) . . . . ?
C4 C5 C6 Fe1 -58.2(3) . . . . ?
C4 C5 C6 C2 -1.0(4) . . . . ?
C6 C2 N3 C1 83.1(5) . . . . ?
C6 C2 N3 C12 -91.4(4) . . . . ?
C6 C2 C3 Fe1 -61.9(3) . . . . ?
C6 C2 C3 C4 -1.8(4) . . . . ?
C7 N2 C22 C23 148.1(4) . . . . ?
C7 C8 C9 Fe1 56.9(3) . . . . ?
C7 C8 C9 C10 -1.5(4) . . . . ?
C8 C7 C11 Fe1 -62.1(3) . . . . ?
C8 C7 C11 C10 -2.0(4) . . . . ?
C8 C9 C10 Fe1 57.3(3) . . . . ?
C8 C9 C10 C11 0.2(4) . . . . ?
C9 C10 C11 Fe1 58.1(3) . . . . ?
C9 C10 C11 C7 1.1(4) . . . . ?
C11 C7 C8 Fe1 62.1(3) . . . . ?
C11 C7 C8 C9 2.2(4) . . . . ?
C12 C13 C14 C15 -178.6(4) . . . . ?
C12 C13 C14 C19 -0.3(6) . . . . ?
C12 C13 C18 C17 178.2(4) . . . . ?
C12 C13 C18 C21 -0.5(6) . . . . ?
C13 C14 C15 C16 -0.3(6) . . . . ?
C14 C13 C18 C17 -1.2(6) . . . . ?
C14 C13 C18 C21 180.0(4) . . . . ?
C14 C15 C16 C17 0.1(6) . . . . ?
C14 C15 C16 C20 -179.0(4) . . . . ?
C15 C16 C17 C18 -0.5(6) . . . . ?
C16 C17 C18 C13 1.1(6) . . . . ?
C16 C17 C18 C21 179.9(4) . . . . ?
C18 C13 C14 C15 0.8(6) . . . . ?
C18 C13 C14 C19 179.2(4) . . . . ?
C19 C14 C15 C16 -178.7(4) . . . . ?
C20 C16 C17 C18 178.6(4) . . . . ?
C22 N2 C7 Fe1 168.6(3) . . . . ?
C22 N2 C7 C8 -101.4(4) . . . . ?
C22 N2 C7 C11 79.3(5) . . . . ?
C22 C23 C24 C25 -175.3(3) . . . . ?
C22 C23 C24 C29 4.0(5) . . . . ?
C22 C23 C28 C27 174.6(4) . . . . ?
C22 C23 C28 C31 -4.8(6) . . . . ?
C23 C24 C25 C26 0.1(6) . . . . ?
C24 C23 C28 C27 -2.7(6) . . . . ?
C24 C23 C28 C31 177.9(4) . . . . ?
C24 C25 C26 C27 -1.6(6) . . . . ?
C24 C25 C26 C30 177.2(4) . . . . ?
C25 C26 C27 C28 0.9(6) . . . . ?
C26 C27 C28 C23 1.2(6) . . . . ?
C26 C27 C28 C31 -179.3(4) . . . . ?
C28 C23 C24 C25 2.1(5) . . . . ?
C28 C23 C24 C29 -178.5(3) . . . . ?
C29 C24 C25 C26 -179.3(3) . . . . ?
C30 C26 C27 C28 -177.8(4) . . . . ?
Fe2 N1 Si2 C45 -23.7(3) . . . . ?
Fe2 N1 Si2 C46 97.8(3) . . . . ?
Fe2 N1 Si2 C47 -141.9(2) . . . . ?
Fe2 C32 C33 C34 -62.8(3) . . . . ?
Fe2 C32 C33 C38 118.8(4) . . . . ?
Fe2 C32 C36 C35 64.0(3) . . . . ?
Fe2 C32 C36 C41 -123.4(4) . . . . ?
Fe2 C33 C34 C35 -64.4(3) . . . . ?
Fe2 C33 C34 C39 124.2(4) . . . . ?
Fe2 C34 C35 C36 -65.5(3) . . . . ?
Fe2 C34 C35 C40 117.2(4) . . . . ?
Fe2 C35 C36 C32 -66.3(3) . . . . ?
Fe2 C35 C36 C41 121.2(4) . . . . ?
Si1 N1 Si2 C45 147.2(2) . . . . ?
Si1 N1 Si2 C46 -91.4(3) . . . . ?
Si1 N1 Si2 C47 28.9(3) . . . . ?
C32 C33 C34 Fe2 64.8(3) . . . . ?
C32 C33 C34 C35 0.4(4) . . . . ?
C32 C33 C34 C39 -171.0(4) . . . . ?
C33 C32 C36 Fe2 -62.4(3) . . . . ?
C33 C32 C36 C35 1.6(4) . . . . ?
C33 C32 C36 C41 174.2(4) . . . . ?
C33 C34 C35 Fe2 66.2(3) . . . . ?
C33 C34 C35 C36 0.6(4) . . . . ?
C33 C34 C35 C40 -176.6(4) . . . . ?
C34 C35 C36 Fe2 65.0(3) . . . . ?
C34 C35 C36 C32 -1.4(4) . . . . ?
C34 C35 C36 C41 -173.9(4) . . . . ?
C36 C32 C33 Fe2 61.6(3) . . . . ?
C36 C32 C33 C34 -1.2(4) . . . . ?
C36 C32 C33 C38 -179.7(4) . . . . ?
C37 C32 C33 Fe2 -119.6(4) . . . . ?
C37 C32 C33 C34 177.6(4) . . . . ?
C37 C32 C33 C38 -0.9(6) . . . . ?
C37 C32 C36 Fe2 118.8(4) . . . . ?
C37 C32 C36 C35 -177.2(4) . . . . ?
C37 C32 C36 C41 -4.6(6) . . . . ?
C38 C33 C34 Fe2 -116.8(4) . . . . ?
C38 C33 C34 C35 178.8(4) . . . . ?
C38 C33 C34 C39 7.4(6) . . . . ?
C39 C34 C35 Fe2 -122.4(4) . . . . ?
C39 C34 C35 C36 172.1(4) . . . . ?
C39 C34 C35 C40 -5.2(6) . . . . ?
C40 C35 C36 Fe2 -117.8(4) . . . . ?
C40 C35 C36 C32 175.9(4) . . . . ?
C40 C35 C36 C41 3.4(6) . . . . ?
C42 Si1 N1 Fe2 -141.6(2) . . . . ?
C42 Si1 N1 Si2 47.0(3) . . . . ?
C43 Si1 N1 Fe2 95.0(2) . . . . ?
C43 Si1 N1 Si2 -76.4(3) . . . . ?
C44 Si1 N1 Fe2 -23.6(3) . . . . ?
C44 Si1 N1 Si2 165.0(3) . . . . ?
Fe4 C79 C80 C81 65.2(3) . . . . ?
Fe4 C79 C80 C85 -124.5(5) . . . . ?
Fe4 C79 C83 C82 -64.3(3) . . . . ?
Fe4 C79 C83 C88 117.1(4) . . . . ?
Fe4 C80 C81 C82 63.2(3) . . . . ?
Fe4 C80 C81 C86 -114.5(5) . . . . ?
Fe4 C81 C82 C83 63.7(3) . . . . ?
Fe4 C81 C82 C87 -123.1(4) . . . . ?
Fe4 C82 C83 C79 64.3(3) . . . . ?
Fe4 C82 C83 C88 -117.1(4) . . . . ?
C79 C80 C81 Fe4 -64.7(3) . . . . ?
C79 C80 C81 C82 -1.5(5) . . . . ?
C79 C80 C81 C86 -179.2(4) . . . . ?
C80 C79 C83 Fe4 63.4(3) . . . . ?
C80 C79 C83 C82 -0.9(5) . . . . ?
C80 C79 C83 C88 -179.5(4) . . . . ?
C80 C81 C82 Fe4 -62.7(3) . . . . ?
C80 C81 C82 C83 1.0(5) . . . . ?
C80 C81 C82 C87 174.2(4) . . . . ?
C81 C82 C83 Fe4 -64.4(3) . . . . ?
C81 C82 C83 C79 -0.1(5) . . . . ?
C81 C82 C83 C88 178.5(4) . . . . ?
C83 C79 C80 Fe4 -63.7(3) . . . . ?
C83 C79 C80 C81 1.5(5) . . . . ?
C83 C79 C80 C85 171.8(4) . . . . ?
C84 C79 C80 Fe4 117.9(5) . . . . ?
C84 C79 C80 C81 -176.9(4) . . . . ?
C84 C79 C80 C85 -6.6(8) . . . . ?
C84 C79 C83 Fe4 -118.2(5) . . . . ?
C84 C79 C83 C82 177.5(4) . . . . ?
C84 C79 C83 C88 -1.1(7) . . . . ?
C85 C80 C81 Fe4 125.2(5) . . . . ?
C85 C80 C81 C82 -171.7(4) . . . . ?
C85 C80 C81 C86 10.7(7) . . . . ?
C86 C81 C82 Fe4 114.9(5) . . . . ?
C86 C81 C82 C83 178.7(4) . . . . ?
C86 C81 C82 C87 -8.1(7) . . . . ?
C87 C82 C83 Fe4 122.3(4) . . . . ?
C87 C82 C83 C79 -173.4(4) . . . . ?
C87 C82 C83 C88 5.2(7) . . . . ?
C89 Si3 N4 Fe4 -125.6(2) . . . . ?
C89 Si3 N4 Si4 57.2(3) . . . . ?
C90 Si3 N4 Fe4 -4.7(3) . . . . ?
C90 Si3 N4 Si4 178.0(3) . . . . ?
C91 Si3 N4 Fe4 113.5(2) . . . . ?
C91 Si3 N4 Si4 -63.8(3) . . . . ?
C92 Si4 N4 Fe4 -148.7(3) . . . . ?
C92 Si4 N4 Si3 28.6(4) . . . . ?
C93 Si4 N4 Fe4 91.5(3) . . . . ?
C93 Si4 N4 Si3 -91.2(3) . . . . ?
C94 Si4 N4 Fe4 -30.7(3) . . . . ?
C94 Si4 N4 Si3 146.6(3) . . . . ?
C60A C61A C62A C63A -0.2(19) . . . . ?
C66A C61A C62A C63A 179.0(11) . . . . ?
C61A C60A C65A C64A 0(3) . . . . ?
C61A C60A C65A C68A 178.5(15) . . . . ?
C61A C62A C63A C67A 178.8(15) . . . . ?
C61A C62A C63A C64A -2(2) . . . . ?
C62A C63A C64A C65A 2(2) . . . . ?
C63A C64A C65A C60A -2(2) . . . . ?
C63A C64A C65A C68A 179.7(14) . . . . ?
C67A C63A C64A C65A -177.9(16) . . . . ?
C65A C60A C61A C66A -178.1(16) . . . . ?
C65A C60A C61A C62A 1(2) . . . . ?
