#------------------------------------------------------------------------------
#$Date: 2021-10-06 16:57:14 +0300 (Wed, 06 Oct 2021) $
#$Revision: 269645 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/88/7128841.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_7128841
loop_
_publ_author_name
'Weyer, Nadine'
'Heinz, Myron'
'Bruhn, Clemens'
'Holthausen, Max C.'
'Siemeling, Ulrich'
_publ_section_title
;
 Reactivity of an N-heterocyclic silylene with a 1,1'-ferrocenediyl
 backbone towards carbonyl compounds, including carbon suboxide.
;
_journal_issue                   74
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              9378
_journal_page_last               9381
_journal_paper_doi               10.1039/d1cc03947d
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C73 H86 Fe2 N4 O4 Si2, 3(C3 H3)'
_chemical_formula_sum            'C82 H95 Fe2 N4 O4 Si2'
_chemical_formula_weight         1368.49
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-03-04
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-03-26 deposited with the CCDC.	2021-08-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.588(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.3738(6)
_cell_length_b                   22.1555(6)
_cell_length_c                   20.5912(8)
_cell_measurement_reflns_used    29204
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.35
_cell_measurement_theta_min      2.89
_cell_volume                     6980.3(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 Pilatus200K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_details
;
 781 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 mm, 0.6 diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            25742
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         70.858
_diffrn_reflns_theta_min         2.888
_diffrn_source                   Cu-Genix
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    4.085
_exptl_absorpt_correction_T_max  0.6709
_exptl_absorpt_correction_T_min  0.2195
_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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_description       plate
_exptl_crystal_F_000             2908
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.187
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.728
_refine_diff_density_min         -1.325
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     863
_refine_ls_number_reflns         12639
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1016
_refine_ls_R_factor_gt           0.0727
_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)+(0.0725P)²+26.6332P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1694
_refine_ls_wR_factor_ref         0.1914
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9480
_reflns_number_total             12639
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc03947d2.cif
_cod_data_source_block           sv0999
_cod_depositor_comments
'Adding full bibliography for 7128840--7128846.cif.'
_cod_database_code               7128841
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.792
_shelx_estimated_absorpt_t_min   0.346
_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, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C22(H22), C25(H25), C34(H34), C37(H37), C56(H56), C59(H59), C68(H68), C71(H71)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13), C14(H14), C15(H15),
 C18(H18), C19(H19), C20(H20), C30(H30), C31(H31), C32(H32), C41(H41), C42(H42),
  C43(H43), C44(H44), C46(H46), C47(H47), C48(H48), C49(H49), C52(H52),
 C53(H53), C54(H54), C64(H64), C65(H65), C66(H66), C80(H80), C81(H81), C82(H82),
  C74(H74), C75(H75), C76(H76), C77(H77), C78(H78), C79(H79)
2.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,H27B,
 H27C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C), C39(H39A,
 H39B,H39C), C57(H57A,H57B,H57C), C58(H58A,H58B,H58C), C60(H60A,H60B,H60C),
 C61(H61A,H61B,H61C), C69(H69A,H69B,H69C), C70(H70A,H70B,H70C), C72(H72A,H72B,
 H72C), C73(H73A,H73B,H73C)
2.d Idealised tetrahedral OH refined with everything fixed:
 O1(H1), O4(H4)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.51284(4) 0.53830(3) 0.63376(3) 0.02212(17) Uani 1 1 d . . . . .
Si1 Si 0.38189(8) 0.44980(5) 0.73641(6) 0.0269(3) Uani 1 1 d . . . . .
O1 O 0.2140(2) 0.45783(17) 0.66634(18) 0.0421(9) Uani 1 1 d . . . . .
H1 H 0.1617 0.4463 0.6645 0.063 Uiso 1 1 calc . . . . .
N1 N 0.4535(2) 0.41874(15) 0.68721(17) 0.0229(7) Uani 1 1 d . . . . .
C1 C 0.2595(3) 0.4344(2) 0.7206(3) 0.0370(11) Uani 1 1 d . . . . .
Fe2 Fe -0.01325(4) 0.28457(3) 0.88864(3) 0.02562(18) Uani 1 1 d . . . . .
Si2 Si 0.11547(9) 0.37760(6) 0.78095(8) 0.0377(3) Uani 1 1 d . . . . .
O2 O 0.3834(2) 0.41356(15) 0.80734(17) 0.0368(8) Uani 1 1 d . . . . .
N2 N 0.4023(2) 0.52551(16) 0.74577(17) 0.0226(7) Uani 1 1 d . . . . .
C2 C 0.2314(4) 0.4037(2) 0.7721(3) 0.0387(12) Uani 1 1 d . . . . .
O3 O 0.3843(5) 0.3208(3) 0.9738(3) 0.126(3) Uani 1 1 d . . . . .
N3 N 0.0987(2) 0.29964(17) 0.77665(19) 0.0284(8) Uani 1 1 d . . . . .
C3 C 0.3015(4) 0.3897(2) 0.8197(3) 0.0385(12) Uani 1 1 d . . . . .
O4 O 0.0806(3) 0.41070(18) 0.7094(2) 0.0538(11) Uani 1 1 d . . . . .
H4 H 0.0289 0.4000 0.6980 0.081 Uiso 1 1 calc . . . . .
N4 N 0.0551(2) 0.40526(16) 0.84149(18) 0.0259(8) Uani 1 1 d . . . . .
C4 C 0.2957(4) 0.3561(2) 0.8713(3) 0.0379(12) Uani 1 1 d . . . . .
C5 C 0.3478(6) 0.3390(3) 0.9246(3) 0.072(2) Uani 1 1 d . . . . .
C6 C 0.5190(3) 0.4506(2) 0.6559(2) 0.0241(9) Uani 1 1 d . . . . .
C7 C 0.5190(3) 0.4583(2) 0.5866(2) 0.0265(9) Uani 1 1 d . . . . .
H7 H 0.4769 0.4424 0.5543 0.032 Uiso 1 1 calc R . . . .
C8 C 0.5925(3) 0.4937(2) 0.5746(2) 0.0283(10) Uani 1 1 d . . . . .
H8 H 0.6078 0.5058 0.5329 0.034 Uiso 1 1 calc R . . . .
C9 C 0.6395(3) 0.5079(2) 0.6355(2) 0.0281(10) Uani 1 1 d . . . . .
H9 H 0.6913 0.5314 0.6417 0.034 Uiso 1 1 calc R . . . .
C10 C 0.5955(3) 0.4806(2) 0.6857(2) 0.0258(9) Uani 1 1 d . . . . .
H10 H 0.6136 0.4820 0.7312 0.031 Uiso 1 1 calc R . . . .
C11 C 0.4228(3) 0.56225(19) 0.6925(2) 0.0240(9) Uani 1 1 d . . . . .
C12 C 0.3834(3) 0.5600(2) 0.6267(2) 0.0260(9) Uani 1 1 d . . . . .
H12 H 0.3355 0.5353 0.6109 0.031 Uiso 1 1 calc R . . . .
C13 C 0.4287(3) 0.6015(2) 0.5891(2) 0.0314(10) Uani 1 1 d . . . . .
H13 H 0.4175 0.6084 0.5435 0.038 Uiso 1 1 calc R . . . .
C14 C 0.4941(3) 0.6308(2) 0.6321(2) 0.0300(10) Uani 1 1 d . . . . .
H14 H 0.5335 0.6609 0.6202 0.036 Uiso 1 1 calc R . . . .
C15 C 0.4899(3) 0.60688(19) 0.6959(2) 0.0268(9) Uani 1 1 d . . . . .
H15 H 0.5256 0.6186 0.7340 0.032 Uiso 1 1 calc R . . . .
C16 C 0.4593(3) 0.35371(19) 0.6763(2) 0.0240(9) Uani 1 1 d . . . . .
C17 C 0.4086(3) 0.3266(2) 0.6235(2) 0.0294(10) Uani 1 1 d . . . . .
C18 C 0.4221(3) 0.2652(2) 0.6122(2) 0.0356(11) Uani 1 1 d . . . . .
H18 H 0.3878 0.2456 0.5776 0.043 Uiso 1 1 calc R . . . .
C19 C 0.4840(4) 0.2327(2) 0.6501(3) 0.0411(13) Uani 1 1 d . . . . .
H19 H 0.4932 0.1913 0.6407 0.049 Uiso 1 1 calc R . . . .
C20 C 0.5324(3) 0.2595(2) 0.7014(3) 0.0364(11) Uani 1 1 d . . . . .
H20 H 0.5748 0.2365 0.7274 0.044 Uiso 1 1 calc R . . . .
C21 C 0.5204(3) 0.3203(2) 0.7163(2) 0.0301(10) Uani 1 1 d . . . . .
C22 C 0.3404(3) 0.3603(2) 0.5784(2) 0.0342(11) Uani 1 1 d . . . . .
H22 H 0.3427 0.4040 0.5906 0.041 Uiso 1 1 calc R . . . .
C23 C 0.3584(4) 0.3547(3) 0.5065(3) 0.0498(15) Uani 1 1 d . . . . .
H23A H 0.4191 0.3660 0.5020 0.075 Uiso 1 1 calc GR . . . .
H23B H 0.3190 0.3816 0.4798 0.075 Uiso 1 1 calc GR . . . .
H23C H 0.3485 0.3129 0.4920 0.075 Uiso 1 1 calc GR . . . .
C24 C 0.2483(3) 0.3365(2) 0.5860(3) 0.0401(12) Uani 1 1 d . . . . .
H24A H 0.2434 0.2947 0.5706 0.060 Uiso 1 1 calc GR . . . .
H24B H 0.2052 0.3615 0.5602 0.060 Uiso 1 1 calc GR . . . .
H24C H 0.2373 0.3381 0.6321 0.060 Uiso 1 1 calc GR . . . .
C25 C 0.5763(3) 0.3468(2) 0.7742(3) 0.0360(11) Uani 1 1 d . . . . .
H25 H 0.5576 0.3897 0.7790 0.043 Uiso 1 1 calc R . . . .
C26 C 0.6735(3) 0.3475(3) 0.7632(3) 0.0517(15) Uani 1 1 d . . . . .
H26A H 0.6949 0.3060 0.7612 0.077 Uiso 1 1 calc GR . . . .
H26B H 0.7065 0.3689 0.7993 0.077 Uiso 1 1 calc GR . . . .
H26C H 0.6811 0.3682 0.7221 0.077 Uiso 1 1 calc GR . . . .
C27 C 0.5618(4) 0.3141(3) 0.8377(3) 0.0507(15) Uani 1 1 d . . . . .
H27A H 0.5004 0.3177 0.8460 0.076 Uiso 1 1 calc GR . . . .
H27B H 0.5989 0.3322 0.8740 0.076 Uiso 1 1 calc GR . . . .
H27C H 0.5769 0.2713 0.8339 0.076 Uiso 1 1 calc GR . . . .
C28 C 0.3883(3) 0.55884(18) 0.8044(2) 0.0226(9) Uani 1 1 d . . . . .
C29 C 0.4498(3) 0.5550(2) 0.8594(2) 0.0264(9) Uani 1 1 d . . . . .
C30 C 0.4346(3) 0.5884(2) 0.9145(2) 0.0292(10) Uani 1 1 d . . . . .
H30 H 0.4749 0.5859 0.9524 0.035 Uiso 1 1 calc R . . . .
C31 C 0.3626(3) 0.6251(2) 0.9151(2) 0.0343(11) Uani 1 1 d . . . . .
H31 H 0.3531 0.6472 0.9533 0.041 Uiso 1 1 calc R . . . .
C32 C 0.3037(3) 0.6298(2) 0.8598(2) 0.0317(10) Uani 1 1 d . . . . .
H32 H 0.2549 0.6561 0.8604 0.038 Uiso 1 1 calc R . . . .
C33 C 0.3142(3) 0.59695(18) 0.8035(2) 0.0247(9) Uani 1 1 d . . . . .
C34 C 0.5328(3) 0.5181(2) 0.8601(2) 0.0301(10) Uani 1 1 d . . . . .
H34 H 0.5300 0.4949 0.8183 0.036 Uiso 1 1 calc R . . . .
C35 C 0.5420(4) 0.4724(2) 0.9164(3) 0.0417(12) Uani 1 1 d . . . . .
H35A H 0.5484 0.4940 0.9581 0.063 Uiso 1 1 calc GR . . . .
H35B H 0.5936 0.4472 0.9127 0.063 Uiso 1 1 calc GR . . . .
H35C H 0.4898 0.4468 0.9142 0.063 Uiso 1 1 calc GR . . . .
C36 C 0.6136(3) 0.5584(3) 0.8632(3) 0.0426(13) Uani 1 1 d . . . . .
H36A H 0.6083 0.5864 0.8263 0.064 Uiso 1 1 calc GR . . . .
H36B H 0.6658 0.5333 0.8612 0.064 Uiso 1 1 calc GR . . . .
H36C H 0.6185 0.5812 0.9041 0.064 Uiso 1 1 calc GR . . . .
C37 C 0.2503(3) 0.6037(2) 0.7436(2) 0.0280(10) Uani 1 1 d . . . . .
H37 H 0.2655 0.5731 0.7109 0.034 Uiso 1 1 calc R . . . .
C38 C 0.1561(3) 0.5921(2) 0.7582(3) 0.0353(11) Uani 1 1 d . . . . .
H38A H 0.1520 0.5520 0.7778 0.053 Uiso 1 1 calc GR . . . .
H38B H 0.1174 0.5941 0.7176 0.053 Uiso 1 1 calc GR . . . .
H38C H 0.1386 0.6228 0.7887 0.053 Uiso 1 1 calc GR . . . .
C39 C 0.2580(3) 0.6667(2) 0.7130(2) 0.0348(11) Uani 1 1 d . . . . .
H39A H 0.2467 0.6977 0.7451 0.052 Uiso 1 1 calc GR . . . .
H39B H 0.2152 0.6704 0.6747 0.052 Uiso 1 1 calc GR . . . .
H39C H 0.3171 0.6720 0.6998 0.052 Uiso 1 1 calc GR . . . .
C40 C 0.0745(3) 0.2616(2) 0.8279(2) 0.0292(10) Uani 1 1 d . . . . .
C41 C 0.0032(3) 0.2199(2) 0.8207(2) 0.0303(10) Uani 1 1 d . . . . .
H41 H -0.0335 0.2122 0.7817 0.036 Uiso 1 1 calc R . . . .
C42 C -0.0030(4) 0.1919(2) 0.8822(2) 0.0373(12) Uani 1 1 d . . . . .
H42 H -0.0449 0.1624 0.8918 0.045 Uiso 1 1 calc R . . . .
C43 C 0.0649(4) 0.2160(2) 0.9270(3) 0.0400(12) Uani 1 1 d . . . . .
H43 H 0.0754 0.2057 0.9719 0.048 Uiso 1 1 calc R . . . .
C44 C 0.1139(3) 0.2576(2) 0.8936(2) 0.0341(11) Uani 1 1 d . . . . .
H44 H 0.1640 0.2792 0.9115 0.041 Uiso 1 1 calc R . . . .
C45 C -0.0116(3) 0.3734(2) 0.8723(2) 0.0269(9) Uani 1 1 d . . . . .
C46 C -0.0908(3) 0.3475(2) 0.8412(2) 0.0299(10) Uani 1 1 d . . . . .
H46 H -0.1094 0.3488 0.7958 0.036 Uiso 1 1 calc R . . . .
C47 C -0.1368(3) 0.3194(2) 0.8904(2) 0.0341(11) Uani 1 1 d . . . . .
H47 H -0.1904 0.2980 0.8834 0.041 Uiso 1 1 calc R . . . .
C48 C -0.0879(3) 0.3292(2) 0.9514(2) 0.0347(11) Uani 1 1 d . . . . .
H48 H -0.1038 0.3160 0.9925 0.042 Uiso 1 1 calc R . . . .
C49 C -0.0113(3) 0.3621(2) 0.9409(2) 0.0325(10) Uani 1 1 d . . . . .
H49 H 0.0327 0.3746 0.9738 0.039 Uiso 1 1 calc R . . . .
C50 C 0.1150(3) 0.26603(19) 0.7186(2) 0.0254(9) Uani 1 1 d . . . . .
C51 C 0.0563(3) 0.2683(2) 0.6619(2) 0.0287(10) Uani 1 1 d . . . . .
C52 C 0.0742(3) 0.2340(2) 0.6083(2) 0.0327(11) Uani 1 1 d . . . . .
H52 H 0.0354 0.2360 0.5695 0.039 Uiso 1 1 calc R . . . .
C53 C 0.1465(3) 0.1970(2) 0.6096(2) 0.0348(11) Uani 1 1 d . . . . .
H53 H 0.1580 0.1744 0.5721 0.042 Uiso 1 1 calc R . . . .
C54 C 0.2021(3) 0.1936(2) 0.6666(2) 0.0327(11) Uani 1 1 d . . . . .
H54 H 0.2509 0.1672 0.6682 0.039 Uiso 1 1 calc R . . . .
C55 C 0.1888(3) 0.22736(19) 0.7213(2) 0.0266(9) Uani 1 1 d . . . . .
C56 C -0.0284(3) 0.3046(2) 0.6565(3) 0.0390(12) Uani 1 1 d . . . . .
H56 H -0.0307 0.3281 0.6978 0.047 Uiso 1 1 calc R . . . .
C57 C -0.0305(4) 0.3501(3) 0.5989(3) 0.0547(16) Uani 1 1 d . . . . .
H57A H 0.0254 0.3716 0.6008 0.082 Uiso 1 1 calc GR . . . .
H57B H -0.0780 0.3791 0.6021 0.082 Uiso 1 1 calc GR . . . .
H57C H -0.0401 0.3281 0.5575 0.082 Uiso 1 1 calc GR . . . .
C58 C -0.1094(3) 0.2643(3) 0.6475(3) 0.0493(15) Uani 1 1 d . . . . .
H58A H -0.1112 0.2436 0.6054 0.074 Uiso 1 1 calc GR . . . .
H58B H -0.1620 0.2892 0.6487 0.074 Uiso 1 1 calc GR . . . .
H58C H -0.1070 0.2344 0.6827 0.074 Uiso 1 1 calc GR . . . .
C59 C 0.2514(3) 0.2210(2) 0.7831(2) 0.0303(10) Uani 1 1 d . . . . .
H59 H 0.2350 0.2520 0.8151 0.036 Uiso 1 1 calc R . . . .
C60 C 0.3455(3) 0.2331(2) 0.7692(3) 0.0358(11) Uani 1 1 d . . . . .
H60A H 0.3645 0.2017 0.7402 0.054 Uiso 1 1 calc GR . . . .
H60B H 0.3835 0.2329 0.8103 0.054 Uiso 1 1 calc GR . . . .
H60C H 0.3490 0.2726 0.7481 0.054 Uiso 1 1 calc GR . . . .
C61 C 0.2426(4) 0.1589(2) 0.8137(3) 0.0397(12) Uani 1 1 d . . . . .
H61A H 0.1821 0.1528 0.8235 0.059 Uiso 1 1 calc GR . . . .
H61B H 0.2817 0.1562 0.8541 0.059 Uiso 1 1 calc GR . . . .
H61C H 0.2584 0.1277 0.7832 0.059 Uiso 1 1 calc GR . . . .
C62 C 0.0516(3) 0.4699(2) 0.8562(2) 0.0260(9) Uani 1 1 d . . . . .
C63 C -0.0135(3) 0.5055(2) 0.8217(2) 0.0274(10) Uani 1 1 d . . . . .
C64 C -0.0200(3) 0.5664(2) 0.8383(2) 0.0309(10) Uani 1 1 d . . . . .
H64 H -0.0632 0.5910 0.8152 0.037 Uiso 1 1 calc R . . . .
C65 C 0.0356(3) 0.5910(2) 0.8876(2) 0.0341(11) Uani 1 1 d . . . . .
H65 H 0.0307 0.6325 0.8981 0.041 Uiso 1 1 calc R . . . .
C66 C 0.0982(3) 0.5562(2) 0.9218(2) 0.0315(10) Uani 1 1 d . . . . .
H66 H 0.1364 0.5740 0.9554 0.038 Uiso 1 1 calc R . . . .
C67 C 0.1064(3) 0.4951(2) 0.9078(2) 0.0260(9) Uani 1 1 d . . . . .
C68 C -0.0790(3) 0.4819(2) 0.7676(2) 0.0331(11) Uani 1 1 d . . . . .
H68 H -0.0657 0.4384 0.7607 0.040 Uiso 1 1 calc R . . . .
C69 C -0.0731(4) 0.5149(3) 0.7031(3) 0.0449(13) Uani 1 1 d . . . . .
H69A H -0.0862 0.5577 0.7085 0.067 Uiso 1 1 calc GR . . . .
H69B H -0.1153 0.4974 0.6695 0.067 Uiso 1 1 calc GR . . . .
H69C H -0.0139 0.5106 0.6897 0.067 Uiso 1 1 calc GR . . . .
C70 C -0.1724(3) 0.4862(3) 0.7876(3) 0.0455(14) Uani 1 1 d . . . . .
H70A H -0.1767 0.4629 0.8276 0.068 Uiso 1 1 calc GR . . . .
H70B H -0.2136 0.4700 0.7526 0.068 Uiso 1 1 calc GR . . . .
H70C H -0.1867 0.5286 0.7954 0.068 Uiso 1 1 calc GR . . . .
C71 C 0.1742(3) 0.4597(2) 0.9507(2) 0.0312(10) Uani 1 1 d . . . . .
H71 H 0.1714 0.4166 0.9364 0.037 Uiso 1 1 calc R . . . .
C72 C 0.2668(3) 0.4835(2) 0.9446(3) 0.0382(12) Uani 1 1 d . . . . .
H72A H 0.2774 0.4849 0.8985 0.057 Uiso 1 1 calc GR . . . .
H72B H 0.3095 0.4566 0.9682 0.057 Uiso 1 1 calc GR . . . .
H72C H 0.2726 0.5241 0.9633 0.057 Uiso 1 1 calc GR . . . .
C73 C 0.1551(4) 0.4626(3) 1.0226(2) 0.0433(13) Uani 1 1 d . . . . .
H73A H 0.1643 0.5039 1.0388 0.065 Uiso 1 1 calc GR . . . .
H73B H 0.1944 0.4351 1.0485 0.065 Uiso 1 1 calc GR . . . .
H73C H 0.0943 0.4507 1.0261 0.065 Uiso 1 1 calc GR . . . .
C80 C 0.0882(11) 0.4860(4) 0.5182(5) 0.140(5) Uani 1 1 d . . . . .
H80 H 0.1478 0.4760 0.5298 0.168 Uiso 1 1 calc R . . . .
C81 C 0.0423(9) 0.4581(4) 0.4658(4) 0.095(3) Uani 1 1 d . . . . .
H81 H 0.0707 0.4288 0.4416 0.114 Uiso 1 1 calc R . . . .
C82 C -0.0483(8) 0.4725(4) 0.4469(4) 0.093(3) Uani 1 1 d . . . . .
H82 H -0.0792 0.4531 0.4105 0.112 Uiso 1 1 calc R . . . .
C74 C 0.6563(8) 0.3305(6) 0.5673(4) 0.115(5) Uani 1 1 d . . . . .
H74 H 0.6187 0.3379 0.6004 0.137 Uiso 1 1 calc R . . . .
C75 C 0.7197(8) 0.3724(5) 0.5562(5) 0.121(5) Uani 1 1 d . . . . .
H75 H 0.7271 0.4081 0.5817 0.145 Uiso 1 1 calc R . . . .
C76 C 0.7723(5) 0.3605(4) 0.5062(5) 0.081(3) Uani 1 1 d . . . . .
H76 H 0.8150 0.3891 0.4959 0.098 Uiso 1 1 calc R . . . .
C77 C 0.7624(5) 0.3084(3) 0.4727(3) 0.0564(16) Uani 1 1 d . . . . .
H77 H 0.7999 0.2993 0.4400 0.068 Uiso 1 1 calc R . . . .
C78 C 0.6996(5) 0.2694(3) 0.4854(4) 0.076(2) Uani 1 1 d . . . . .
H78 H 0.6918 0.2332 0.4608 0.091 Uiso 1 1 calc R . . . .
C79 C 0.6472(7) 0.2813(4) 0.5332(6) 0.111(4) Uani 1 1 d . . . . .
H79 H 0.6031 0.2531 0.5419 0.134 Uiso 1 1 calc R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 Fe1 C7 41.87(18) . . ?
C6 Fe1 C8 69.54(18) . . ?
C6 Fe1 C9 69.71(18) . . ?
C6 Fe1 C10 41.77(17) . . ?
C6 Fe1 C11 98.08(18) . . ?
C6 Fe1 C12 105.67(18) . . ?
C6 Fe1 C13 140.98(19) . . ?
C6 Fe1 C14 166.24(18) . . ?
C6 Fe1 C15 126.13(18) . . ?
C7 Fe1 C8 40.49(18) . . ?
C7 Fe1 C9 68.51(18) . . ?
C7 Fe1 C10 69.30(18) . . ?
C7 Fe1 C12 105.26(18) . . ?
C7 Fe1 C13 115.87(19) . . ?
C7 Fe1 C14 150.51(18) . . ?
C7 Fe1 C15 166.17(18) . . ?
C8 Fe1 C14 123.71(19) . . ?
C9 Fe1 C8 40.37(18) . . ?
C9 Fe1 C13 141.47(19) . . ?
C9 Fe1 C14 117.07(19) . . ?
C10 Fe1 C8 68.45(18) . . ?
C10 Fe1 C9 40.73(18) . . ?
C10 Fe1 C12 137.89(18) . . ?
C10 Fe1 C13 174.56(19) . . ?
C10 Fe1 C14 135.30(19) . . ?
C10 Fe1 C15 106.03(18) . . ?
C11 Fe1 C7 126.16(18) . . ?
C11 Fe1 C8 166.39(18) . . ?
C11 Fe1 C9 141.92(18) . . ?
C11 Fe1 C10 106.46(18) . . ?
C11 Fe1 C12 41.45(17) . . ?
C11 Fe1 C13 69.37(18) . . ?
C11 Fe1 C14 69.09(18) . . ?
C11 Fe1 C15 41.38(17) . . ?
C12 Fe1 C8 134.66(19) . . ?
C12 Fe1 C9 173.77(19) . . ?
C12 Fe1 C13 40.73(18) . . ?
C12 Fe1 C14 68.37(19) . . ?
C13 Fe1 C8 116.42(19) . . ?
C13 Fe1 C14 40.48(19) . . ?
C15 Fe1 C8 151.28(19) . . ?
C15 Fe1 C9 117.02(19) . . ?
C15 Fe1 C12 68.98(18) . . ?
C15 Fe1 C13 68.55(18) . . ?
C15 Fe1 C14 40.53(18) . . ?
N1 Si1 C1 120.5(2) . . ?
N1 Si1 N2 109.84(18) . . ?
O2 Si1 N1 111.75(18) . . ?
O2 Si1 C1 89.6(2) . . ?
O2 Si1 N2 112.74(18) . . ?
N2 Si1 C1 111.2(2) . . ?
C1 O1 H1 109.5 . . ?
C6 N1 Si1 126.1(3) . . ?
C6 N1 C16 111.1(3) . . ?
C16 N1 Si1 122.7(3) . . ?
O1 C1 Si1 119.4(4) . . ?
O1 C1 C2 130.6(5) . . ?
C2 C1 Si1 109.8(4) . . ?
C40 Fe2 C41 41.58(19) . . ?
C40 Fe2 C42 69.2(2) . . ?
C40 Fe2 C43 69.2(2) . . ?
C40 Fe2 C44 41.54(19) . . ?
C40 Fe2 C45 97.19(19) . . ?
C40 Fe2 C46 106.0(2) . . ?
C40 Fe2 C47 142.3(2) . . ?
C40 Fe2 C48 165.4(2) . . ?
C40 Fe2 C49 125.0(2) . . ?
C41 Fe2 C42 40.59(19) . . ?
C41 Fe2 C43 68.6(2) . . ?
C41 Fe2 C44 69.2(2) . . ?
C41 Fe2 C47 117.0(2) . . ?
C41 Fe2 C48 151.9(2) . . ?
C43 Fe2 C42 40.6(2) . . ?
C43 Fe2 C47 141.3(2) . . ?
C43 Fe2 C48 117.1(2) . . ?
C44 Fe2 C42 68.5(2) . . ?
C44 Fe2 C43 40.5(2) . . ?
C44 Fe2 C47 173.7(2) . . ?
C44 Fe2 C48 134.4(2) . . ?
C45 Fe2 C41 124.99(19) . . ?
C45 Fe2 C42 165.2(2) . . ?
C45 Fe2 C43 141.2(2) . . ?
C45 Fe2 C44 105.6(2) . . ?
C45 Fe2 C46 41.95(18) . . ?
C45 Fe2 C47 70.14(19) . . ?
C45 Fe2 C48 69.53(19) . . ?
C45 Fe2 C49 41.79(19) . . ?
C46 Fe2 C41 105.1(2) . . ?
C46 Fe2 C42 134.4(2) . . ?
C46 Fe2 C43 173.7(2) . . ?
C46 Fe2 C44 138.0(2) . . ?
C46 Fe2 C47 41.18(19) . . ?
C46 Fe2 C48 68.6(2) . . ?
C46 Fe2 C49 69.5(2) . . ?
C47 Fe2 C42 116.8(2) . . ?
C47 Fe2 C48 40.2(2) . . ?
C48 Fe2 C42 124.6(2) . . ?
C49 Fe2 C41 165.0(2) . . ?
C49 Fe2 C42 151.6(2) . . ?
C49 Fe2 C43 116.5(2) . . ?
C49 Fe2 C44 104.9(2) . . ?
C49 Fe2 C47 68.8(2) . . ?
C49 Fe2 C48 40.61(19) . . ?
N3 Si2 C2 115.5(2) . . ?
O4 Si2 C2 90.3(2) . . ?
O4 Si2 N3 110.7(2) . . ?
O4 Si2 N4 109.1(2) . . ?
N4 Si2 C2 122.2(2) . . ?
N4 Si2 N3 107.37(19) . . ?
C3 O2 Si1 113.8(3) . . ?
C11 N2 Si1 121.6(3) . . ?
C11 N2 C28 114.3(3) . . ?
C28 N2 Si1 123.5(3) . . ?
C1 C2 Si2 126.7(4) . . ?
C1 C2 C3 111.7(5) . . ?
C3 C2 Si2 121.5(4) . . ?
C40 N3 Si2 126.4(3) . . ?
C40 N3 C50 112.6(3) . . ?
C50 N3 Si2 120.9(3) . . ?
O2 C3 C2 115.0(4) . . ?
C4 C3 O2 119.5(5) . . ?
C4 C3 C2 125.4(5) . . ?
Si2 O4 H4 109.5 . . ?
C45 N4 Si2 126.5(3) . . ?
C45 N4 C62 110.2(3) . . ?
C62 N4 Si2 121.7(3) . . ?
C3 C4 C5 137.7(6) . . ?
O3 C5 C4 171.7(9) . . ?
N1 C6 Fe1 124.2(3) . . ?
N1 C6 C7 125.0(4) . . ?
N1 C6 C10 128.1(4) . . ?
C7 C6 Fe1 70.2(2) . . ?
C10 C6 Fe1 70.5(2) . . ?
C10 C6 C7 106.9(4) . . ?
Fe1 C7 H7 126.8 . . ?
C6 C7 Fe1 67.9(2) . . ?
C6 C7 H7 125.8 . . ?
C8 C7 Fe1 71.1(3) . . ?
C8 C7 C6 108.5(4) . . ?
C8 C7 H7 125.8 . . ?
Fe1 C8 H8 127.6 . . ?
C7 C8 Fe1 68.4(3) . . ?
C7 C8 H8 125.8 . . ?
C7 C8 C9 108.3(4) . . ?
C9 C8 Fe1 69.7(3) . . ?
C9 C8 H8 125.8 . . ?
Fe1 C9 H9 127.0 . . ?
C8 C9 Fe1 70.0(3) . . ?
C8 C9 H9 126.0 . . ?
C8 C9 C10 108.1(4) . . ?
C10 C9 Fe1 68.7(2) . . ?
C10 C9 H9 126.0 . . ?
Fe1 C10 H10 127.3 . . ?
C6 C10 Fe1 67.8(2) . . ?
C6 C10 H10 125.9 . . ?
C9 C10 Fe1 70.6(3) . . ?
C9 C10 C6 108.3(4) . . ?
C9 C10 H10 125.9 . . ?
N2 C11 Fe1 122.2(3) . . ?
N2 C11 C12 127.2(4) . . ?
N2 C11 C15 124.8(4) . . ?
C12 C11 Fe1 70.8(2) . . ?
C15 C11 Fe1 70.9(3) . . ?
C15 C11 C12 107.9(4) . . ?
Fe1 C12 H12 127.4 . . ?
C11 C12 Fe1 67.7(2) . . ?
C11 C12 H12 126.0 . . ?
C13 C12 Fe1 70.4(3) . . ?
C13 C12 C11 108.0(4) . . ?
C13 C12 H12 126.0 . . ?
Fe1 C13 H13 126.6 . . ?
C12 C13 Fe1 68.8(2) . . ?
C12 C13 H13 126.1 . . ?
C12 C13 C14 107.9(4) . . ?
C14 C13 Fe1 70.1(3) . . ?
C14 C13 H13 126.1 . . ?
Fe1 C14 H14 127.6 . . ?
C13 C14 Fe1 69.5(3) . . ?
C13 C14 H14 125.9 . . ?
C15 C14 Fe1 68.6(3) . . ?
C15 C14 C13 108.1(4) . . ?
C15 C14 H14 125.9 . . ?
Fe1 C15 H15 127.0 . . ?
C11 C15 Fe1 67.7(2) . . ?
C11 C15 H15 126.0 . . ?
C14 C15 Fe1 70.9(3) . . ?
C14 C15 C11 108.1(4) . . ?
C14 C15 H15 126.0 . . ?
C17 C16 N1 120.1(4) . . ?
C21 C16 N1 118.6(4) . . ?
C21 C16 C17 121.2(4) . . ?
C16 C17 C22 123.8(4) . . ?
C18 C17 C16 117.6(5) . . ?
C18 C17 C22 118.6(4) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 C17 121.4(5) . . ?
C19 C18 H18 119.3 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.3(5) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 119.5 . . ?
C19 C20 C21 121.0(5) . . ?
C21 C20 H20 119.5 . . ?
C16 C21 C25 123.7(4) . . ?
C20 C21 C16 118.4(5) . . ?
C20 C21 C25 117.9(4) . . ?
C17 C22 H22 108.4 . . ?
C17 C22 C23 111.7(5) . . ?
C17 C22 C24 110.9(4) . . ?
C23 C22 H22 108.4 . . ?
C24 C22 H22 108.4 . . ?
C24 C22 C23 108.9(4) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25 107.4 . . ?
C21 C25 C26 111.9(5) . . ?
C21 C25 C27 111.7(4) . . ?
C26 C25 H25 107.4 . . ?
C27 C25 H25 107.4 . . ?
C27 C25 C26 110.9(5) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 N2 119.8(4) . . ?
C29 C28 C33 121.6(4) . . ?
C33 C28 N2 118.5(4) . . ?
C28 C29 C34 122.7(4) . . ?
C30 C29 C28 118.0(4) . . ?
C30 C29 C34 119.2(4) . . ?
C29 C30 H30 119.3 . . ?
C31 C30 C29 121.4(5) . . ?
C31 C30 H30 119.3 . . ?
C30 C31 H31 120.1 . . ?
C30 C31 C32 119.9(4) . . ?
C32 C31 H31 120.1 . . ?
C31 C32 H32 119.2 . . ?
C31 C32 C33 121.7(5) . . ?
C33 C32 H32 119.2 . . ?
C28 C33 C37 122.0(4) . . ?
C32 C33 C28 117.4(4) . . ?
C32 C33 C37 120.6(4) . . ?
C29 C34 H34 107.7 . . ?
C29 C34 C35 112.2(4) . . ?
C29 C34 C36 111.5(4) . . ?
C35 C34 H34 107.7 . . ?
C36 C34 H34 107.7 . . ?
C36 C34 C35 109.8(4) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C33 C37 H37 107.8 . . ?
C33 C37 C38 112.2(4) . . ?
C33 C37 C39 110.8(4) . . ?
C38 C37 H37 107.8 . . ?
C38 C37 C39 110.2(4) . . ?
C39 C37 H37 107.8 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N3 C40 Fe2 123.7(3) . . ?
N3 C40 C41 123.8(4) . . ?
N3 C40 C44 128.2(4) . . ?
C41 C40 Fe2 70.8(3) . . ?
C44 C40 Fe2 70.9(3) . . ?
C44 C40 C41 108.0(4) . . ?
Fe2 C41 H41 127.1 . . ?
C40 C41 Fe2 67.6(3) . . ?
C40 C41 H41 126.1 . . ?
C42 C41 Fe2 70.8(3) . . ?
C42 C41 C40 107.9(4) . . ?
C42 C41 H41 126.1 . . ?
Fe2 C42 H42 127.8 . . ?
C41 C42 Fe2 68.6(3) . . ?
C41 C42 H42 126.2 . . ?
C41 C42 C43 107.7(5) . . ?
C43 C42 Fe2 69.0(3) . . ?
C43 C42 H42 126.2 . . ?
Fe2 C43 H43 126.3 . . ?
C42 C43 Fe2 70.3(3) . . ?
C42 C43 H43 125.7 . . ?
C44 C43 Fe2 69.3(3) . . ?
C44 C43 C42 108.7(4) . . ?
C44 C43 H43 125.7 . . ?
Fe2 C44 H44 127.7 . . ?
C40 C44 Fe2 67.6(3) . . ?
C40 C44 H44 126.1 . . ?
C43 C44 Fe2 70.2(3) . . ?
C43 C44 C40 107.7(4) . . ?
C43 C44 H44 126.1 . . ?
N4 C45 Fe2 125.3(3) . . ?
C46 C45 Fe2 70.0(3) . . ?
C46 C45 N4 127.3(4) . . ?
C49 C45 Fe2 70.2(3) . . ?
C49 C45 N4 125.8(4) . . ?
C49 C45 C46 106.9(4) . . ?
Fe2 C46 H46 127.1 . . ?
C45 C46 Fe2 68.0(3) . . ?
C45 C46 H46 125.9 . . ?
C47 C46 Fe2 70.6(3) . . ?
C47 C46 C45 108.2(4) . . ?
C47 C46 H46 125.9 . . ?
Fe2 C47 H47 126.9 . . ?
C46 C47 Fe2 68.3(3) . . ?
C46 C47 H47 126.1 . . ?
C48 C47 Fe2 70.2(3) . . ?
C48 C47 C46 107.7(4) . . ?
C48 C47 H47 126.1 . . ?
Fe2 C48 H48 128.1 . . ?
C47 C48 Fe2 69.5(3) . . ?
C47 C48 H48 125.6 . . ?
C47 C48 C49 108.7(4) . . ?
C49 C48 Fe2 68.3(3) . . ?
C49 C48 H48 125.6 . . ?
Fe2 C49 H49 126.7 . . ?
C45 C49 Fe2 68.0(3) . . ?
C45 C49 H49 125.8 . . ?
C48 C49 Fe2 71.1(3) . . ?
C48 C49 C45 108.4(4) . . ?
C48 C49 H49 125.8 . . ?
C51 C50 N3 121.2(4) . . ?
C51 C50 C55 120.0(4) . . ?
C55 C50 N3 118.7(4) . . ?
C50 C51 C56 123.7(4) . . ?
C52 C51 C50 118.6(4) . . ?
C52 C51 C56 117.7(4) . . ?
C51 C52 H52 118.9 . . ?
C53 C52 C51 122.1(5) . . ?
C53 C52 H52 118.9 . . ?
C52 C53 H53 120.7 . . ?
C52 C53 C54 118.6(5) . . ?
C54 C53 H53 120.7 . . ?
C53 C54 H54 118.9 . . ?
C55 C54 C53 122.2(5) . . ?
C55 C54 H54 118.9 . . ?
C50 C55 C59 121.7(4) . . ?
C54 C55 C50 118.4(4) . . ?
C54 C55 C59 119.9(4) . . ?
C51 C56 H56 108.2 . . ?
C51 C56 C57 110.6(4) . . ?
C51 C56 C58 112.4(4) . . ?
C57 C56 H56 108.2 . . ?
C58 C56 H56 108.2 . . ?
C58 C56 C57 109.3(5) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C55 C59 H59 107.9 . . ?
C55 C59 C60 111.1(4) . . ?
C55 C59 C61 110.7(4) . . ?
C60 C59 H59 107.9 . . ?
C60 C59 C61 111.1(4) . . ?
C61 C59 H59 107.9 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C63 C62 N4 118.8(4) . . ?
C67 C62 N4 120.9(4) . . ?
C67 C62 C63 120.0(4) . . ?
C62 C63 C68 124.2(4) . . ?
C64 C63 C62 118.8(4) . . ?
C64 C63 C68 117.0(4) . . ?
C63 C64 H64 119.7 . . ?
C65 C64 C63 120.7(4) . . ?
C65 C64 H64 119.7 . . ?
C64 C65 H65 119.7 . . ?
C66 C65 C64 120.6(5) . . ?
C66 C65 H65 119.7 . . ?
C65 C66 H66 119.5 . . ?
C65 C66 C67 120.9(5) . . ?
C67 C66 H66 119.5 . . ?
C62 C67 C71 124.1(4) . . ?
C66 C67 C62 118.9(4) . . ?
C66 C67 C71 116.9(4) . . ?
C63 C68 H68 107.9 . . ?
C63 C68 C69 112.5(4) . . ?
C63 C68 C70 110.6(4) . . ?
C69 C68 H68 107.9 . . ?
C69 C68 C70 109.9(4) . . ?
C70 C68 H68 107.9 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C67 C71 H71 108.5 . . ?
C67 C71 C72 111.4(4) . . ?
C67 C71 C73 110.8(4) . . ?
C72 C71 H71 108.5 . . ?
C72 C71 C73 109.2(4) . . ?
C73 C71 H71 108.5 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C81 C80 H80 120.1 . . ?
C82 C80 H80 120.1 3_566 . ?
C82 C80 C81 119.8(14) 3_566 . ?
C80 C81 H81 119.4 . . ?
C80 C81 C82 121.3(11) . . ?
C82 C81 H81 119.4 . . ?
C80 C82 C81 118.9(10) 3_566 . ?
C80 C82 H82 120.5 3_566 . ?
C81 C82 H82 120.5 . . ?
C75 C74 H74 119.4 . . ?
C79 C74 H74 119.4 . . ?
C79 C74 C75 121.1(9) . . ?
C74 C75 H75 121.1 . . ?
C74 C75 C76 117.7(8) . . ?
C76 C75 H75 121.1 . . ?
C75 C76 H76 120.2 . . ?
C77 C76 C75 119.7(9) . . ?
C77 C76 H76 120.2 . . ?
C76 C77 H77 120.0 . . ?
C78 C77 C76 120.0(7) . . ?
C78 C77 H77 120.0 . . ?
C77 C78 H78 119.8 . . ?
C77 C78 C79 120.5(8) . . ?
C79 C78 H78 119.8 . . ?
C74 C79 C78 120.9(10) . . ?
C74 C79 H79 119.5 . . ?
C78 C79 H79 119.5 . . ?
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 C6 1.996(4) . ?
Fe1 C7 2.028(4) . ?
Fe1 C8 2.062(5) . ?
Fe1 C9 2.058(4) . ?
Fe1 C10 2.032(4) . ?
Fe1 C11 1.997(4) . ?
Fe1 C12 2.039(4) . ?
Fe1 C13 2.060(5) . ?
Fe1 C14 2.068(5) . ?
Fe1 C15 2.039(4) . ?
Si1 N1 1.711(4) . ?
Si1 C1 1.909(6) . ?
Si1 O2 1.665(4) . ?
Si1 N2 1.714(4) . ?
O1 H1 0.8400 . ?
O1 C1 1.363(6) . ?
N1 C6 1.434(5) . ?
N1 C16 1.462(5) . ?
C1 C2 1.364(8) . ?
Fe2 C40 1.992(5) . ?
Fe2 C41 2.035(5) . ?
Fe2 C42 2.065(5) . ?
Fe2 C43 2.048(5) . ?
Fe2 C44 2.037(5) . ?
Fe2 C45 1.997(5) . ?
Fe2 C46 2.023(5) . ?
Fe2 C47 2.054(5) . ?
Fe2 C48 2.063(5) . ?
Fe2 C49 2.027(5) . ?
Si2 C2 1.900(6) . ?
Si2 N3 1.747(4) . ?
Si2 O4 1.686(4) . ?
Si2 N4 1.737(4) . ?
O2 C3 1.412(6) . ?
N2 C11 1.426(5) . ?
N2 C28 1.449(5) . ?
C2 C3 1.419(8) . ?
O3 C5 1.180(8) . ?
N3 C40 1.428(6) . ?
N3 C50 1.450(6) . ?
C3 C4 1.306(7) . ?
O4 H4 0.8400 . ?
N4 C45 1.442(6) . ?
N4 C62 1.465(5) . ?
C4 C5 1.350(9) . ?
C6 C7 1.438(6) . ?
C6 C10 1.436(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.416(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.422(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.424(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.429(6) . ?
C11 C15 1.426(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.427(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.429(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.423(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.409(6) . ?
C16 C21 1.399(6) . ?
C17 C18 1.398(7) . ?
C17 C22 1.526(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.375(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.368(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.397(7) . ?
C21 C25 1.519(7) . ?
C22 H22 1.0000 . ?
C22 C23 1.537(7) . ?
C22 C24 1.534(7) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 1.0000 . ?
C25 C26 1.532(7) . ?
C25 C27 1.531(7) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.405(6) . ?
C28 C33 1.416(6) . ?
C29 C30 1.393(6) . ?
C29 C34 1.514(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.374(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.388(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.391(6) . ?
C33 C37 1.508(6) . ?
C34 H34 1.0000 . ?
C34 C35 1.535(7) . ?
C34 C36 1.525(7) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37 1.0000 . ?
C37 C38 1.528(6) . ?
C37 C39 1.540(6) . ?
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 C41 1.430(7) . ?
C40 C44 1.429(7) . ?
C41 H41 0.9500 . ?
C41 C42 1.422(7) . ?
C42 H42 0.9500 . ?
C42 C43 1.428(8) . ?
C43 H43 0.9500 . ?
C43 C44 1.413(8) . ?
C44 H44 0.9500 . ?
C45 C46 1.439(6) . ?
C45 C49 1.435(7) . ?
C46 H46 0.9500 . ?
C46 C47 1.434(7) . ?
C47 H47 0.9500 . ?
C47 C48 1.416(7) . ?
C48 H48 0.9500 . ?
C48 C49 1.420(7) . ?
C49 H49 0.9500 . ?
C50 C51 1.405(6) . ?
C50 C55 1.419(6) . ?
C51 C52 1.390(7) . ?
C51 C56 1.526(7) . ?
C52 H52 0.9500 . ?
C52 C53 1.378(7) . ?
C53 H53 0.9500 . ?
C53 C54 1.386(7) . ?
C54 H54 0.9500 . ?
C54 C55 1.383(7) . ?
C55 C59 1.525(7) . ?
C56 H56 1.0000 . ?
C56 C57 1.553(7) . ?
C56 C58 1.528(8) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59 1.0000 . ?
C59 C60 1.526(6) . ?
C59 C61 1.527(6) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C63 1.412(6) . ?
C62 C67 1.406(6) . ?
C63 C64 1.396(6) . ?
C63 C68 1.519(7) . ?
C64 H64 0.9500 . ?
C64 C65 1.376(7) . ?
C65 H65 0.9500 . ?
C65 C66 1.373(7) . ?
C66 H66 0.9500 . ?
C66 C67 1.392(6) . ?
C67 C71 1.517(6) . ?
C68 H68 1.0000 . ?
C68 C69 1.526(7) . ?
C68 C70 1.536(7) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71 1.0000 . ?
C71 C72 1.535(7) . ?
C71 C73 1.538(7) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C80 H80 0.9500 . ?
C80 C81 1.376(13) . ?
C80 C82 1.351(14) 3_566 ?
C81 H81 0.9500 . ?
C81 C82 1.445(14) . ?
C82 C80 1.351(14) 3_566 ?
C82 H82 0.9500 . ?
C74 H74 0.9500 . ?
C74 C75 1.381(16) . ?
C74 C79 1.297(16) . ?
C75 H75 0.9500 . ?
C75 C76 1.395(15) . ?
C76 H76 0.9500 . ?
C76 C77 1.347(10) . ?
C77 H77 0.9500 . ?
C77 C78 1.341(10) . ?
C78 H78 0.9500 . ?
C78 C79 1.358(11) . ?
C79 H79 0.9500 . ?
