#------------------------------------------------------------------------------
#$Date: 2021-10-06 16:57:14 +0300 (Wed, 06 Oct 2021) $
#$Revision: 269645 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/88/7128842.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_7128842
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         'C94 H100 Fe2 N4 O2 Si2, 2(C6 H6)'
_chemical_formula_sum            'C106 H112 Fe2 N4 O2 Si2'
_chemical_formula_weight         1641.87
_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                 114.070(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   22.7412(9)
_cell_length_b                   10.0006(3)
_cell_length_c                   23.1761(10)
_cell_measurement_reflns_used    15085
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.98
_cell_measurement_theta_min      2.13
_cell_volume                     4812.5(3)
_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(2)
_diffrn_detector                 Pilatus200K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_details
;
 789 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  0.0403
_diffrn_reflns_av_unetI/netI     0.0566
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            18069
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         70.976
_diffrn_reflns_theta_min         2.128
_diffrn_source                   Cu-Genix
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    3.027
_exptl_absorpt_correction_T_max  0.8974
_exptl_absorpt_correction_T_min  0.2962
_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            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_description       plate
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.053
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         8840
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0549
_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)+(0.0597P)²+6.6893P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1255
_refine_ls_wR_factor_ref         0.1391
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6515
_reflns_number_total             8840
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc03947d2.cif
_cod_data_source_block           sv0844
_cod_depositor_comments
'Adding full bibliography for 7128840--7128846.cif.'
_cod_database_code               7128842
_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   0.942
_shelx_estimated_absorpt_t_min   0.772
_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:
 C17(H17), C20(H20), C29(H29), C32(H32)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13),
 C14(H14), C15(H15), C25(H25), C26(H26), C27(H27), C37(H37), C38(H38), C40(H40),
  C43(H43), C44(H44), C45(H45), C46(H46), C48(H48), C49(H49), C50(H50),
 C51(H51), C52(H52), C53(H53)
2.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C34(H34A,
 H34B,H34C)
2.d Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_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 0.92001(2) 0.34231(5) 0.53528(2) 0.01433(13) Uani 1 1 d . . . . .
Si1 Si 0.78643(4) 0.13217(8) 0.52964(4) 0.01218(18) Uani 1 1 d . . . . .
O1 O 0.77618(10) -0.0288(2) 0.53380(11) 0.0182(5) Uani 1 1 d . . . . .
H1 H 0.8114 -0.0683 0.5427 0.027 Uiso 1 1 calc GR . . . .
N1 N 0.84854(11) 0.1814(3) 0.59943(11) 0.0142(5) Uani 1 1 d . . . . .
N2 N 0.80453(11) 0.1612(3) 0.46509(11) 0.0133(5) Uani 1 1 d . . . . .
C1 C 0.89946(14) 0.2717(3) 0.60622(14) 0.0143(6) Uani 1 1 d . . . . .
C2 C 0.96341(14) 0.2337(3) 0.61500(14) 0.0178(7) Uani 1 1 d . . . . .
H2 H 0.9789 0.1448 0.6176 0.021 Uiso 1 1 calc R . . . .
C3 C 0.99951(15) 0.3521(3) 0.61915(14) 0.0193(7) Uani 1 1 d . . . . .
H3 H 1.0432 0.3560 0.6247 0.023 Uiso 1 1 calc R . . . .
C4 C 0.95888(16) 0.4638(3) 0.61364(15) 0.0204(7) Uani 1 1 d . . . . .
H4 H 0.9706 0.5552 0.6146 0.024 Uiso 1 1 calc R . . . .
C5 C 0.89730(15) 0.4142(3) 0.60636(15) 0.0180(7) Uani 1 1 d . . . . .
H5 H 0.8611 0.4671 0.6023 0.022 Uiso 1 1 calc R . . . .
C6 C 0.85203(14) 0.2502(3) 0.46101(14) 0.0152(6) Uani 1 1 d . . . . .
C7 C 0.91486(15) 0.2114(3) 0.46677(14) 0.0180(7) Uani 1 1 d . . . . .
H7 H 0.9315 0.1228 0.4730 0.022 Uiso 1 1 calc R . . . .
C8 C 0.94814(16) 0.3284(3) 0.46162(15) 0.0212(7) Uani 1 1 d . . . . .
H8 H 0.9908 0.3318 0.4639 0.025 Uiso 1 1 calc R . . . .
C9 C 0.90620(16) 0.4389(3) 0.45255(15) 0.0214(7) Uani 1 1 d . . . . .
H9 H 0.9161 0.5296 0.4482 0.026 Uiso 1 1 calc R . . . .
C10 C 0.84695(16) 0.3910(3) 0.45111(15) 0.0187(7) Uani 1 1 d . . . . .
H10 H 0.8101 0.4439 0.4446 0.022 Uiso 1 1 calc R . . . .
C11 C 0.85137(14) 0.1295(3) 0.65960(14) 0.0166(6) Uani 1 1 d . . . . .
C12 C 0.88285(15) 0.0079(3) 0.68407(15) 0.0210(7) Uani 1 1 d . . . . .
C13 C 0.88591(18) -0.0367(4) 0.74185(17) 0.0306(8) Uani 1 1 d . . . . .
H13 H 0.9061 -0.1200 0.7579 0.037 Uiso 1 1 calc R . . . .
C14 C 0.86037(18) 0.0369(4) 0.77666(17) 0.0326(9) Uani 1 1 d . . . . .
H14 H 0.8635 0.0052 0.8164 0.039 Uiso 1 1 calc R . . . .
C15 C 0.83046(17) 0.1563(4) 0.75315(16) 0.0299(8) Uani 1 1 d . . . . .
H15 H 0.8136 0.2075 0.7775 0.036 Uiso 1 1 calc R . . . .
C16 C 0.82418(15) 0.2044(3) 0.69435(15) 0.0193(7) Uani 1 1 d . . . . .
C17 C 0.91451(18) -0.0793(4) 0.65077(17) 0.0282(8) Uani 1 1 d . . . . .
H17 H 0.9071 -0.0366 0.6094 0.034 Uiso 1 1 calc R . . . .
C18 C 0.98790(19) -0.0884(5) 0.6904(2) 0.0395(10) Uani 1 1 d . . . . .
H18A H 1.0060 0.0019 0.7002 0.059 Uiso 1 1 calc GR . . . .
H18B H 1.0081 -0.1362 0.6662 0.059 Uiso 1 1 calc GR . . . .
H18C H 0.9962 -0.1367 0.7297 0.059 Uiso 1 1 calc GR . . . .
C19 C 0.8850(2) -0.2200(4) 0.6377(2) 0.0381(10) Uani 1 1 d . . . . .
H19A H 0.8955 -0.2668 0.6778 0.057 Uiso 1 1 calc GR . . . .
H19B H 0.9026 -0.2699 0.6119 0.057 Uiso 1 1 calc GR . . . .
H19C H 0.8381 -0.2130 0.6150 0.057 Uiso 1 1 calc GR . . . .
C20 C 0.78838(15) 0.3343(3) 0.67152(15) 0.0198(7) Uani 1 1 d . . . . .
H20 H 0.7858 0.3524 0.6281 0.024 Uiso 1 1 calc R . . . .
C21 C 0.82373(17) 0.4520(4) 0.71422(17) 0.0278(8) Uani 1 1 d . . . . .
H21A H 0.8271 0.4360 0.7572 0.042 Uiso 1 1 calc GR . . . .
H21B H 0.7996 0.5347 0.6977 0.042 Uiso 1 1 calc GR . . . .
H21C H 0.8670 0.4602 0.7149 0.042 Uiso 1 1 calc GR . . . .
C22 C 0.71922(15) 0.3230(4) 0.66731(16) 0.0227(7) Uani 1 1 d . . . . .
H22A H 0.6981 0.2449 0.6417 0.034 Uiso 1 1 calc GR . . . .
H22B H 0.6951 0.4040 0.6477 0.034 Uiso 1 1 calc GR . . . .
H22C H 0.7205 0.3129 0.7099 0.034 Uiso 1 1 calc GR . . . .
C23 C 0.76848(14) 0.0876(3) 0.40640(14) 0.0140(6) Uani 1 1 d . . . . .
C24 C 0.78958(15) -0.0389(3) 0.39659(15) 0.0190(7) Uani 1 1 d . . . . .
C25 C 0.75465(16) -0.1071(3) 0.34050(16) 0.0223(7) Uani 1 1 d . . . . .
H25 H 0.7690 -0.1924 0.3336 0.027 Uiso 1 1 calc R . . . .
C26 C 0.69960(17) -0.0529(4) 0.29479(16) 0.0251(8) Uani 1 1 d . . . . .
H26 H 0.6760 -0.1010 0.2570 0.030 Uiso 1 1 calc R . . . .
C27 C 0.67910(15) 0.0713(4) 0.30431(15) 0.0215(7) Uani 1 1 d . . . . .
H27 H 0.6414 0.1086 0.2724 0.026 Uiso 1 1 calc R . . . .
C28 C 0.71216(15) 0.1438(3) 0.35953(14) 0.0174(6) Uani 1 1 d . . . . .
C29 C 0.85067(16) -0.1061(3) 0.44296(16) 0.0211(7) Uani 1 1 d . . . . .
H29 H 0.8695 -0.0485 0.4815 0.025 Uiso 1 1 calc R . . . .
C30 C 0.83791(19) -0.2438(4) 0.46325(19) 0.0320(9) Uani 1 1 d . . . . .
H30A H 0.8035 -0.2376 0.4782 0.048 Uiso 1 1 calc GR . . . .
H30B H 0.8772 -0.2773 0.4974 0.048 Uiso 1 1 calc GR . . . .
H30C H 0.8248 -0.3051 0.4272 0.048 Uiso 1 1 calc GR . . . .
C31 C 0.90016(17) -0.1169(4) 0.41351(18) 0.0293(8) Uani 1 1 d . . . . .
H31A H 0.8838 -0.1778 0.3773 0.044 Uiso 1 1 calc GR . . . .
H31B H 0.9409 -0.1515 0.4451 0.044 Uiso 1 1 calc GR . . . .
H31C H 0.9073 -0.0283 0.3994 0.044 Uiso 1 1 calc GR . . . .
C32 C 0.68678(15) 0.2810(3) 0.36529(15) 0.0197(7) Uani 1 1 d . . . . .
H32 H 0.7117 0.3134 0.4094 0.024 Uiso 1 1 calc R . . . .
C33 C 0.69696(18) 0.3805(3) 0.32036(16) 0.0258(8) Uani 1 1 d . . . . .
H33A H 0.7428 0.3845 0.3290 0.039 Uiso 1 1 calc GR . . . .
H33B H 0.6822 0.4692 0.3266 0.039 Uiso 1 1 calc GR . . . .
H33C H 0.6724 0.3518 0.2766 0.039 Uiso 1 1 calc GR . . . .
C34 C 0.61552(16) 0.2755(4) 0.35397(16) 0.0267(8) Uani 1 1 d . . . . .
H34A H 0.5894 0.2532 0.3096 0.040 Uiso 1 1 calc GR . . . .
H34B H 0.6022 0.3628 0.3637 0.040 Uiso 1 1 calc GR . . . .
H34C H 0.6094 0.2072 0.3813 0.040 Uiso 1 1 calc GR . . . .
C35 C 0.70623(14) 0.2009(3) 0.51966(14) 0.0146(6) Uani 1 1 d . . . . .
C36 C 0.65311(14) 0.1272(3) 0.51680(14) 0.0139(6) Uani 1 1 d . . . . .
C37 C 0.64400(15) -0.0123(3) 0.52491(16) 0.0199(7) Uani 1 1 d . . . . .
H37 H 0.6790 -0.0728 0.5348 0.024 Uiso 1 1 calc R . . . .
C38 C 0.58567(15) -0.0579(3) 0.51845(15) 0.0181(7) Uani 1 1 d . . . . .
H38 H 0.5811 -0.1509 0.5240 0.022 Uiso 1 1 calc R . . . .
C39 C 0.53044(14) 0.0259(3) 0.50378(14) 0.0158(6) Uani 1 1 d . . . . .
C40 C 0.53930(14) 0.1665(3) 0.49674(14) 0.0149(6) Uani 1 1 d . . . . .
H40 H 0.5042 0.2264 0.4877 0.018 Uiso 1 1 calc R . . . .
C41 C 0.59797(14) 0.2142(3) 0.50304(14) 0.0141(6) Uani 1 1 d . . . . .
C42 C 0.61879(14) 0.3495(3) 0.49742(14) 0.0152(6) Uani 1 1 d . . . . .
C43 C 0.58562(15) 0.4684(3) 0.48059(15) 0.0195(7) Uani 1 1 d . . . . .
H43 H 0.5414 0.4723 0.4732 0.023 Uiso 1 1 calc R . . . .
C44 C 0.61757(16) 0.5828(3) 0.47454(15) 0.0216(7) Uani 1 1 d . . . . .
H44 H 0.5947 0.6646 0.4613 0.026 Uiso 1 1 calc R . . . .
C45 C 0.68333(16) 0.5773(3) 0.48799(16) 0.0205(7) Uani 1 1 d . . . . .
H45 H 0.7052 0.6565 0.4854 0.025 Uiso 1 1 calc R . . . .
C46 C 0.71701(15) 0.4581(3) 0.50499(15) 0.0181(7) Uani 1 1 d . . . . .
H46 H 0.7617 0.4558 0.5142 0.022 Uiso 1 1 calc R . . . .
C47 C 0.68512(14) 0.3414(3) 0.50852(14) 0.0150(6) Uani 1 1 d . . . . .
C48 C 0.6737(2) 0.6931(4) 0.63371(17) 0.0354(9) Uani 1 1 d . . . . .
H48 H 0.6923 0.6321 0.6146 0.042 Uiso 1 1 calc R . . . .
C49 C 0.6117(2) 0.6727(4) 0.62807(17) 0.0339(9) Uani 1 1 d . . . . .
H49 H 0.5875 0.5982 0.6050 0.041 Uiso 1 1 calc R . . . .
C50 C 0.58501(19) 0.7615(4) 0.65624(18) 0.0349(9) Uani 1 1 d . . . . .
H50 H 0.5424 0.7477 0.6529 0.042 Uiso 1 1 calc R . . . .
C51 C 0.6201(2) 0.8708(4) 0.68932(18) 0.0359(9) Uani 1 1 d . . . . .
H51 H 0.6014 0.9321 0.7083 0.043 Uiso 1 1 calc R . . . .
C52 C 0.6820(2) 0.8906(4) 0.69475(19) 0.0397(10) Uani 1 1 d . . . . .
H52 H 0.7060 0.9654 0.7176 0.048 Uiso 1 1 calc R . . . .
C53 C 0.7091(2) 0.8021(4) 0.66708(18) 0.0352(9) Uani 1 1 d . . . . .
H53 H 0.7519 0.8157 0.6708 0.042 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
C1 Fe1 C2 41.70(12) . . ?
C1 Fe1 C3 69.53(12) . . ?
C1 Fe1 C4 69.25(13) . . ?
C1 Fe1 C5 41.12(12) . . ?
C1 Fe1 C7 117.09(13) . . ?
C1 Fe1 C8 155.33(14) . . ?
C1 Fe1 C9 158.46(13) . . ?
C1 Fe1 C10 119.69(13) . . ?
C2 Fe1 C3 40.92(13) . . ?
C2 Fe1 C4 68.70(13) . . ?
C2 Fe1 C5 69.03(13) . . ?
C2 Fe1 C7 102.71(13) . . ?
C2 Fe1 C8 121.42(13) . . ?
C2 Fe1 C9 159.82(13) . . ?
C2 Fe1 C10 155.07(13) . . ?
C3 Fe1 C4 40.49(13) . . ?
C3 Fe1 C5 68.53(13) . . ?
C3 Fe1 C8 109.76(13) . . ?
C3 Fe1 C9 127.13(13) . . ?
C5 Fe1 C4 40.72(12) . . ?
C5 Fe1 C8 163.18(13) . . ?
C5 Fe1 C9 126.41(14) . . ?
C6 Fe1 C1 100.67(12) . . ?
C6 Fe1 C2 117.10(13) . . ?
C6 Fe1 C3 155.39(13) . . ?
C6 Fe1 C4 158.38(13) . . ?
C6 Fe1 C5 119.48(12) . . ?
C6 Fe1 C7 41.65(13) . . ?
C6 Fe1 C8 69.45(12) . . ?
C6 Fe1 C9 69.16(13) . . ?
C6 Fe1 C10 41.19(13) . . ?
C7 Fe1 C3 121.47(13) . . ?
C7 Fe1 C4 159.96(13) . . ?
C7 Fe1 C5 154.87(13) . . ?
C7 Fe1 C8 40.85(13) . . ?
C7 Fe1 C9 68.54(14) . . ?
C7 Fe1 C10 68.92(13) . . ?
C8 Fe1 C4 127.19(13) . . ?
C9 Fe1 C4 113.14(14) . . ?
C9 Fe1 C8 40.36(14) . . ?
C10 Fe1 C3 163.00(13) . . ?
C10 Fe1 C4 126.27(14) . . ?
C10 Fe1 C5 108.14(13) . . ?
C10 Fe1 C8 68.30(13) . . ?
C10 Fe1 C9 40.52(13) . . ?
O1 Si1 N1 107.87(12) . . ?
O1 Si1 N2 107.81(12) . . ?
O1 Si1 C35 102.34(13) . . ?
N1 Si1 N2 111.69(12) . . ?
N1 Si1 C35 113.18(13) . . ?
N2 Si1 C35 113.25(13) . . ?
Si1 O1 H1 109.5 . . ?
C1 N1 Si1 126.9(2) . . ?
C1 N1 C11 113.6(2) . . ?
C11 N1 Si1 119.4(2) . . ?
C6 N2 Si1 127.8(2) . . ?
C6 N2 C23 113.7(2) . . ?
C23 N2 Si1 118.52(19) . . ?
N1 C1 Fe1 125.5(2) . . ?
N1 C1 C2 125.4(3) . . ?
N1 C1 C5 127.3(3) . . ?
C2 C1 Fe1 69.45(17) . . ?
C5 C1 Fe1 70.77(18) . . ?
C5 C1 C2 107.3(3) . . ?
Fe1 C2 H2 126.3 . . ?
C1 C2 Fe1 68.85(17) . . ?
C1 C2 H2 125.9 . . ?
C3 C2 Fe1 70.56(19) . . ?
C3 C2 C1 108.2(3) . . ?
C3 C2 H2 125.9 . . ?
Fe1 C3 H3 126.9 . . ?
C2 C3 Fe1 68.52(17) . . ?
C2 C3 H3 125.9 . . ?
C4 C3 Fe1 70.26(18) . . ?
C4 C3 C2 108.2(3) . . ?
C4 C3 H3 125.9 . . ?
Fe1 C4 H4 127.1 . . ?
C3 C4 Fe1 69.25(18) . . ?
C3 C4 H4 126.0 . . ?
C3 C4 C5 107.9(3) . . ?
C5 C4 Fe1 69.15(18) . . ?
C5 C4 H4 126.0 . . ?
Fe1 C5 H5 127.5 . . ?
C1 C5 Fe1 68.11(17) . . ?
C1 C5 C4 108.3(3) . . ?
C1 C5 H5 125.9 . . ?
C4 C5 Fe1 70.13(18) . . ?
C4 C5 H5 125.9 . . ?
N2 C6 Fe1 124.5(2) . . ?
N2 C6 C7 125.1(3) . . ?
C7 C6 Fe1 69.80(17) . . ?
C10 C6 Fe1 70.61(18) . . ?
C10 C6 N2 127.7(3) . . ?
C10 C6 C7 107.2(3) . . ?
Fe1 C7 H7 126.3 . . ?
C6 C7 Fe1 68.56(17) . . ?
C6 C7 H7 125.9 . . ?
C8 C7 Fe1 70.82(18) . . ?
C8 C7 C6 108.2(3) . . ?
C8 C7 H7 125.9 . . ?
Fe1 C8 H8 127.4 . . ?
C7 C8 Fe1 68.32(17) . . ?
C7 C8 H8 126.1 . . ?
C9 C8 Fe1 69.66(18) . . ?
C9 C8 C7 107.7(3) . . ?
C9 C8 H8 126.1 . . ?
Fe1 C9 H9 126.6 . . ?
C8 C9 Fe1 69.98(18) . . ?
C8 C9 H9 125.8 . . ?
C10 C9 Fe1 69.21(18) . . ?
C10 C9 C8 108.4(3) . . ?
C10 C9 H9 125.8 . . ?
Fe1 C10 H10 127.3 . . ?
C6 C10 Fe1 68.21(18) . . ?
C6 C10 H10 125.8 . . ?
C9 C10 Fe1 70.26(19) . . ?
C9 C10 C6 108.5(3) . . ?
C9 C10 H10 125.8 . . ?
C12 C11 N1 120.5(3) . . ?
C12 C11 C16 119.8(3) . . ?
C16 C11 N1 119.6(3) . . ?
C11 C12 C17 123.9(3) . . ?
C13 C12 C11 119.0(3) . . ?
C13 C12 C17 117.2(3) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 C12 121.6(3) . . ?
C14 C13 H13 119.2 . . ?
C13 C14 H14 120.3 . . ?
C15 C14 C13 119.3(3) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 119.2 . . ?
C14 C15 C16 121.6(3) . . ?
C16 C15 H15 119.2 . . ?
C11 C16 C20 123.7(3) . . ?
C15 C16 C11 118.6(3) . . ?
C15 C16 C20 117.7(3) . . ?
C12 C17 H17 108.2 . . ?
C12 C17 C18 110.6(3) . . ?
C12 C17 C19 111.4(3) . . ?
C18 C17 H17 108.2 . . ?
C19 C17 H17 108.2 . . ?
C19 C17 C18 110.0(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20 108.1 . . ?
C16 C20 C21 111.6(3) . . ?
C16 C20 C22 110.5(3) . . ?
C21 C20 H20 108.1 . . ?
C21 C20 C22 110.5(3) . . ?
C22 C20 H20 108.1 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 N2 120.2(3) . . ?
C24 C23 C28 119.7(3) . . ?
C28 C23 N2 120.1(3) . . ?
C23 C24 C29 123.8(3) . . ?
C25 C24 C23 119.3(3) . . ?
C25 C24 C29 116.8(3) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 C24 121.2(3) . . ?
C26 C25 H25 119.4 . . ?
C25 C26 H26 120.2 . . ?
C27 C26 C25 119.5(3) . . ?
C27 C26 H26 120.2 . . ?
C26 C27 H27 119.1 . . ?
C26 C27 C28 121.7(3) . . ?
C28 C27 H27 119.1 . . ?
C23 C28 C32 123.4(3) . . ?
C27 C28 C23 118.6(3) . . ?
C27 C28 C32 118.0(3) . . ?
C24 C29 H29 108.2 . . ?
C24 C29 C31 109.9(3) . . ?
C30 C29 C24 112.5(3) . . ?
C30 C29 H29 108.2 . . ?
C30 C29 C31 109.8(3) . . ?
C31 C29 H29 108.2 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C32 H32 107.8 . . ?
C28 C32 C33 111.2(3) . . ?
C28 C32 C34 111.5(3) . . ?
C33 C32 H32 107.8 . . ?
C33 C32 C34 110.5(3) . . ?
C34 C32 H32 107.8 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 Si1 126.4(2) . . ?
C36 C35 C47 106.4(3) . . ?
C47 C35 Si1 127.1(2) . . ?
C35 C36 C37 132.6(3) . . ?
C35 C36 C41 110.3(3) . . ?
C37 C36 C41 117.0(3) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 C36 120.1(3) . . ?
C38 C37 H37 120.0 . . ?
C37 C38 H38 118.1 . . ?
C37 C38 C39 123.7(3) . . ?
C39 C38 H38 118.1 . . ?
C38 C39 C40 116.7(3) . . ?
C39 C39 C38 122.1(4) 3_656 . ?
C39 C39 C40 121.2(4) 3_656 . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.3(3) . . ?
C41 C40 H40 119.8 . . ?
C36 C41 C42 107.1(3) . . ?
C40 C41 C36 122.1(3) . . ?
C40 C41 C42 130.8(3) . . ?
C43 C42 C41 131.8(3) . . ?
C43 C42 C47 121.2(3) . . ?
C47 C42 C41 106.9(3) . . ?
C42 C43 H43 120.3 . . ?
C42 C43 C44 119.4(3) . . ?
C44 C43 H43 120.3 . . ?
C43 C44 H44 120.0 . . ?
C43 C44 C45 120.0(3) . . ?
C45 C44 H44 120.0 . . ?
C44 C45 H45 119.5 . . ?
C46 C45 C44 120.9(3) . . ?
C46 C45 H45 119.5 . . ?
C45 C46 H46 120.1 . . ?
C45 C46 C47 119.8(3) . . ?
C47 C46 H46 120.1 . . ?
C42 C47 C35 109.4(3) . . ?
C46 C47 C35 132.0(3) . . ?
C46 C47 C42 118.6(3) . . ?
C49 C48 H48 119.7 . . ?
C49 C48 C53 120.6(4) . . ?
C53 C48 H48 119.7 . . ?
C48 C49 H49 120.3 . . ?
C48 C49 C50 119.3(4) . . ?
C50 C49 H49 120.3 . . ?
C49 C50 H50 119.9 . . ?
C49 C50 C51 120.2(4) . . ?
C51 C50 H50 119.9 . . ?
C50 C51 H51 119.9 . . ?
C52 C51 C50 120.1(4) . . ?
C52 C51 H51 119.9 . . ?
C51 C52 H52 120.0 . . ?
C51 C52 C53 120.1(4) . . ?
C53 C52 H52 120.0 . . ?
C48 C53 H53 120.2 . . ?
C52 C53 C48 119.6(4) . . ?
C52 C53 H53 120.2 . . ?
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 C1 2.012(3) . ?
Fe1 C2 2.020(3) . ?
Fe1 C3 2.047(3) . ?
Fe1 C4 2.060(3) . ?
Fe1 C5 2.047(3) . ?
Fe1 C6 2.008(3) . ?
Fe1 C7 2.024(3) . ?
Fe1 C8 2.057(3) . ?
Fe1 C9 2.053(3) . ?
Fe1 C10 2.039(3) . ?
Si1 O1 1.635(2) . ?
Si1 N1 1.729(3) . ?
Si1 N2 1.730(2) . ?
Si1 C35 1.873(3) . ?
O1 H1 0.8400 . ?
N1 C1 1.426(4) . ?
N1 C11 1.465(4) . ?
N2 C6 1.433(4) . ?
N2 C23 1.468(4) . ?
C1 C2 1.435(4) . ?
C1 C5 1.426(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.422(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.421(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.429(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.433(4) . ?
C6 C10 1.424(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.425(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.418(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.417(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.408(5) . ?
C11 C16 1.414(4) . ?
C12 C13 1.386(5) . ?
C12 C17 1.525(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.383(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.372(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.397(5) . ?
C16 C20 1.509(5) . ?
C17 H17 1.0000 . ?
C17 C18 1.545(5) . ?
C17 C19 1.535(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 1.0000 . ?
C20 C21 1.537(5) . ?
C20 C22 1.540(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.404(4) . ?
C23 C28 1.415(4) . ?
C24 C25 1.394(4) . ?
C24 C29 1.523(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.379(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.376(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.394(4) . ?
C28 C32 1.515(5) . ?
C29 H29 1.0000 . ?
C29 C30 1.521(5) . ?
C29 C31 1.540(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32 1.0000 . ?
C32 C33 1.525(5) . ?
C32 C34 1.533(5) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.394(4) . ?
C35 C47 1.472(4) . ?
C36 C37 1.434(4) . ?
C36 C41 1.451(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.352(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.431(4) . ?
C39 C39 1.421(6) 3_656 ?
C39 C40 1.439(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.368(4) . ?
C41 C42 1.456(4) . ?
C42 C43 1.377(4) . ?
C42 C47 1.425(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.393(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.399(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.385(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.394(4) . ?
C48 H48 0.9500 . ?
C48 C49 1.376(6) . ?
C48 C53 1.389(6) . ?
C49 H49 0.9500 . ?
C49 C50 1.381(6) . ?
C50 H50 0.9500 . ?
C50 C51 1.385(6) . ?
C51 H51 0.9500 . ?
C51 C52 1.374(6) . ?
C52 H52 0.9500 . ?
C52 C53 1.378(6) . ?
C53 H53 0.9500 . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.021 0.070 0.444 10.8 0.0 ?
2 -0.021 -0.070 0.556 10.8 0.0 ?
3 0.021 0.430 0.944 10.8 0.0 ?
4 -0.021 0.570 0.056 10.8 0.0 ?
5 0.500 -0.965 0.750 355.2 84.6 ?
6 0.500 0.040 0.250 355.2 84.5 ?
