#------------------------------------------------------------------------------
#$Date: 2021-10-06 16:57:14 +0300 (Wed, 06 Oct 2021) $
#$Revision: 269645 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/88/7128845.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_7128845
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 H84 Fe2 N4 O3 Si2, 1.5(C6 H6)'
_chemical_formula_sum            'C82 H93 Fe2 N4 O3 Si2'
_chemical_formula_weight         1350.48
_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                 96.132(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.180(3)
_cell_length_b                   22.128(2)
_cell_length_c                   20.694(4)
_cell_measurement_reflns_used    28554
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.47
_cell_measurement_theta_min      2.93
_cell_volume                     6911(2)
_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 0.963
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_details
;
 767 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  0.0316
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            24200
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         70.902
_diffrn_reflns_theta_min         2.933
_diffrn_source                   Cu-Genix
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    4.108
_exptl_absorpt_correction_T_max  0.6211
_exptl_absorpt_correction_T_min  0.1813
_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    1.298
_exptl_crystal_description       plate
_exptl_crystal_F_000             2868
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.187
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.995
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     854
_refine_ls_number_reflns         12476
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0641
_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)+(0.0747P)²+20.1629P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1554
_refine_ls_wR_factor_ref         0.1725
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9917
_reflns_number_total             12476
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc03947d2.cif
_cod_data_source_block           sv0994
_cod_depositor_comments
'Adding full bibliography for 7128840--7128846.cif.'
_cod_original_cell_volume        6911.5(19)
_cod_database_code               7128845
_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   0.791
_shelx_estimated_absorpt_t_min   0.344
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H73A,H73B,H73C} of C73, {H72A,H72B,H72C} of C72, {H61A,
  H61B,H61C} of C61, {H69A,H69B,H69C} of C69, {H57A,H57B,H57C} of C57, {H60A,
  H60B,H60C} of C60, {H58A,H58B,H58C} of C58, {H24A,H24B,H24C} of C24, {H23A,
  H23B,H23C} of C23, {H26A,H26B,H26C} of C26, {H27A,H27B,H27C} of C27, {H36A,
  H36B,H36C} of C36, {H35A,H35B,H35C} of C35, {H38A,H38B,H38C} of C38, {H39A,
  H39B,H39C} of C39
 At 1.5 times of:
  {H70A,H70B,H70C} of C70
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), C74(H74), C75(H75), C76(H76),
  C77(H77), C78(H78), C79(H79), C80(H80), C81(H81), C82(H82)
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)
;
_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 0.50735(4) 0.53616(3) 0.63052(3) 0.01930(15) Uani 1 1 d . . . . .
Si1 Si 0.37079(7) 0.45009(5) 0.72779(5) 0.0217(2) Uani 1 1 d . . . . .
O1 O 0.1992(2) 0.45787(15) 0.65935(16) 0.0434(8) Uani 1 1 d . . . . .
N1 N 0.4480(2) 0.41660(14) 0.68518(15) 0.0207(7) Uani 1 1 d . . . . .
C1 C 0.2429(3) 0.4367(2) 0.7086(2) 0.0366(11) Uani 1 1 d . . . . .
Fe2 Fe -0.01414(4) 0.28122(3) 0.89651(3) 0.01847(15) Uani 1 1 d . . . . .
Si2 Si 0.13974(7) 0.36566(5) 0.81438(5) 0.0242(2) Uani 1 1 d . . . . .
O2 O 0.37155(18) 0.41349(13) 0.80144(14) 0.0291(6) Uani 1 1 d . . . . .
N2 N 0.3964(2) 0.52499(14) 0.74095(15) 0.0190(6) Uani 1 1 d . . . . .
C2 C 0.2166(3) 0.4062(2) 0.7625(2) 0.0333(10) Uani 1 1 d . . . . .
O3 O 0.3389(3) 0.3247(2) 0.9639(2) 0.0766(14) Uani 1 1 d . . . . .
N3 N 0.1068(2) 0.29371(14) 0.79152(15) 0.0199(6) Uani 1 1 d . . . . .
C3 C 0.2866(3) 0.39484(19) 0.8090(2) 0.0327(10) Uani 1 1 d . . . . .
N4 N 0.0586(2) 0.40224(14) 0.85087(15) 0.0187(6) Uani 1 1 d . . . . .
C4 C 0.2624(3) 0.3631(2) 0.8626(2) 0.0370(11) Uani 1 1 d . . . . .
C5 C 0.3048(3) 0.3433(2) 0.9156(3) 0.0434(12) Uani 1 1 d . . . . .
C6 C 0.5135(3) 0.44878(17) 0.65369(18) 0.0209(8) Uani 1 1 d . . . . .
C7 C 0.5135(3) 0.45544(17) 0.58493(18) 0.0236(8) Uani 1 1 d . . . . .
H7 H 0.4706 0.4391 0.5529 0.028 Uiso 1 1 calc R . . . .
C8 C 0.5875(3) 0.49026(18) 0.57256(19) 0.0264(8) Uani 1 1 d . . . . .
H8 H 0.6027 0.5017 0.5309 0.032 Uiso 1 1 calc R . . . .
C9 C 0.6357(3) 0.50538(18) 0.63349(19) 0.0257(8) Uani 1 1 d . . . . .
H9 H 0.6880 0.5292 0.6396 0.031 Uiso 1 1 calc R . . . .
C10 C 0.5912(2) 0.47844(17) 0.68350(19) 0.0216(8) Uani 1 1 d . . . . .
H10 H 0.6098 0.4799 0.7288 0.026 Uiso 1 1 calc R . . . .
C11 C 0.4165(2) 0.56190(17) 0.68813(18) 0.0202(8) Uani 1 1 d . . . . .
C12 C 0.3767(3) 0.55865(19) 0.62220(19) 0.0251(8) Uani 1 1 d . . . . .
H12 H 0.3283 0.5336 0.6064 0.030 Uiso 1 1 calc R . . . .
C13 C 0.4221(3) 0.59941(19) 0.5850(2) 0.0299(9) Uani 1 1 d . . . . .
H13 H 0.4103 0.6059 0.5395 0.036 Uiso 1 1 calc R . . . .
C14 C 0.4882(3) 0.62898(18) 0.6269(2) 0.0278(9) Uani 1 1 d . . . . .
H14 H 0.5277 0.6591 0.6146 0.033 Uiso 1 1 calc R . . . .
C15 C 0.4853(3) 0.60554(17) 0.69135(18) 0.0225(8) Uani 1 1 d . . . . .
H15 H 0.5225 0.6171 0.7292 0.027 Uiso 1 1 calc R . . . .
C16 C 0.4541(2) 0.35127(17) 0.67543(18) 0.0209(8) Uani 1 1 d . . . . .
C17 C 0.4040(3) 0.32319(18) 0.62271(19) 0.0261(8) Uani 1 1 d . . . . .
C18 C 0.4187(3) 0.2619(2) 0.6122(2) 0.0321(10) Uani 1 1 d . . . . .
H18 H 0.3848 0.2420 0.5772 0.039 Uiso 1 1 calc R . . . .
C19 C 0.4806(3) 0.22981(19) 0.6510(2) 0.0340(10) Uani 1 1 d . . . . .
H19 H 0.4904 0.1884 0.6421 0.041 Uiso 1 1 calc R . . . .
C20 C 0.5289(3) 0.25769(19) 0.7030(2) 0.0318(9) Uani 1 1 d . . . . .
H20 H 0.5718 0.2350 0.7296 0.038 Uiso 1 1 calc R . . . .
C21 C 0.5160(3) 0.31845(18) 0.7171(2) 0.0247(8) Uani 1 1 d . . . . .
C22 C 0.3349(3) 0.3561(2) 0.57678(19) 0.0301(9) Uani 1 1 d . . . . .
H22 H 0.3365 0.4000 0.5886 0.036 Uiso 1 1 calc R . . . .
C23 C 0.3532(4) 0.3504(2) 0.5057(2) 0.0499(14) Uani 1 1 d . . . . .
H23A H 0.3422 0.3087 0.4910 0.060 Uiso 1 1 calc GR . . . .
H23B H 0.4151 0.3610 0.5017 0.060 Uiso 1 1 calc GR . . . .
H23C H 0.3141 0.3778 0.4787 0.060 Uiso 1 1 calc GR . . . .
C24 C 0.2417(3) 0.3318(2) 0.5842(2) 0.0379(11) Uani 1 1 d . . . . .
H24A H 0.1974 0.3578 0.5601 0.045 Uiso 1 1 calc GR . . . .
H24B H 0.2322 0.3315 0.6303 0.045 Uiso 1 1 calc GR . . . .
H24C H 0.2363 0.2906 0.5669 0.045 Uiso 1 1 calc GR . . . .
C25 C 0.5696(3) 0.34621(19) 0.7758(2) 0.0300(9) Uani 1 1 d . . . . .
H25 H 0.5495 0.3890 0.7797 0.036 Uiso 1 1 calc R . . . .
C26 C 0.6692(3) 0.3473(2) 0.7677(3) 0.0440(12) Uani 1 1 d . . . . .
H26A H 0.6788 0.3701 0.7284 0.053 Uiso 1 1 calc GR . . . .
H26B H 0.6907 0.3058 0.7638 0.053 Uiso 1 1 calc GR . . . .
H26C H 0.7015 0.3667 0.8057 0.053 Uiso 1 1 calc GR . . . .
C27 C 0.5541(4) 0.3132(2) 0.8385(2) 0.0443(12) Uani 1 1 d . . . . .
H27A H 0.5720 0.2709 0.8354 0.053 Uiso 1 1 calc GR . . . .
H27B H 0.4911 0.3152 0.8448 0.053 Uiso 1 1 calc GR . . . .
H27C H 0.5892 0.3324 0.8753 0.053 Uiso 1 1 calc GR . . . .
C28 C 0.3842(2) 0.55779(16) 0.79978(18) 0.0190(7) Uani 1 1 d . . . . .
C29 C 0.4455(2) 0.55135(17) 0.85475(18) 0.0210(8) Uani 1 1 d . . . . .
C30 C 0.4332(3) 0.58499(17) 0.91013(19) 0.0239(8) Uani 1 1 d . . . . .
H30 H 0.4741 0.5809 0.9480 0.029 Uiso 1 1 calc R . . . .
C31 C 0.3626(3) 0.62408(18) 0.9107(2) 0.0291(9) Uani 1 1 d . . . . .
H31 H 0.3547 0.6463 0.9490 0.035 Uiso 1 1 calc R . . . .
C32 C 0.3033(3) 0.63093(18) 0.8558(2) 0.0272(9) Uani 1 1 d . . . . .
H32 H 0.2555 0.6586 0.8564 0.033 Uiso 1 1 calc R . . . .
C33 C 0.3122(2) 0.59799(17) 0.79924(19) 0.0216(8) Uani 1 1 d . . . . .
C34 C 0.5276(3) 0.51169(19) 0.85579(19) 0.0262(8) Uani 1 1 d . . . . .
H34 H 0.5223 0.4878 0.8146 0.031 Uiso 1 1 calc R . . . .
C35 C 0.6115(3) 0.5499(2) 0.8573(2) 0.0345(10) Uani 1 1 d . . . . .
H35A H 0.6187 0.5738 0.8974 0.041 Uiso 1 1 calc GR . . . .
H35B H 0.6068 0.5771 0.8197 0.041 Uiso 1 1 calc GR . . . .
H35C H 0.6630 0.5234 0.8558 0.041 Uiso 1 1 calc GR . . . .
C36 C 0.5355(3) 0.4667(2) 0.9125(2) 0.0353(10) Uani 1 1 d . . . . .
H36A H 0.5852 0.4392 0.9083 0.042 Uiso 1 1 calc GR . . . .
H36B H 0.4806 0.4433 0.9117 0.042 Uiso 1 1 calc GR . . . .
H36C H 0.5457 0.4888 0.9536 0.042 Uiso 1 1 calc GR . . . .
C37 C 0.2462(2) 0.60702(18) 0.7395(2) 0.0245(8) Uani 1 1 d . . . . .
H37 H 0.2594 0.5763 0.7064 0.029 Uiso 1 1 calc R . . . .
C38 C 0.1513(3) 0.5965(2) 0.7553(2) 0.0334(10) Uani 1 1 d . . . . .
H38A H 0.1344 0.6286 0.7841 0.040 Uiso 1 1 calc GR . . . .
H38B H 0.1476 0.5573 0.7768 0.040 Uiso 1 1 calc GR . . . .
H38C H 0.1110 0.5968 0.7150 0.040 Uiso 1 1 calc GR . . . .
C39 C 0.2561(3) 0.66948(19) 0.7100(2) 0.0294(9) Uani 1 1 d . . . . .
H39A H 0.3161 0.6739 0.6972 0.035 Uiso 1 1 calc GR . . . .
H39B H 0.2458 0.7005 0.7421 0.035 Uiso 1 1 calc GR . . . .
H39C H 0.2128 0.6742 0.6717 0.035 Uiso 1 1 calc GR . . . .
C40 C 0.0759(2) 0.25427(17) 0.83883(18) 0.0204(8) Uani 1 1 d . . . . .
C41 C -0.0004(3) 0.21673(17) 0.82799(19) 0.0233(8) Uani 1 1 d . . . . .
H41 H -0.0364 0.2117 0.7879 0.028 Uiso 1 1 calc R . . . .
C42 C -0.0133(3) 0.18801(18) 0.8878(2) 0.0283(9) Uani 1 1 d . . . . .
H42 H -0.0596 0.1606 0.8947 0.034 Uiso 1 1 calc R . . . .
C43 C 0.0549(3) 0.20731(19) 0.93530(19) 0.0283(9) Uani 1 1 d . . . . .
H43 H 0.0616 0.1956 0.9797 0.034 Uiso 1 1 calc R . . . .
C44 C 0.1114(3) 0.24712(19) 0.90545(19) 0.0259(8) Uani 1 1 d . . . . .
H44 H 0.1635 0.2657 0.9259 0.031 Uiso 1 1 calc R . . . .
C45 C -0.0091(2) 0.37066(17) 0.88105(18) 0.0199(7) Uani 1 1 d . . . . .
C46 C -0.0900(2) 0.34654(18) 0.8494(2) 0.0237(8) Uani 1 1 d . . . . .
H46 H -0.1090 0.3484 0.8042 0.028 Uiso 1 1 calc R . . . .
C47 C -0.1370(3) 0.31916(18) 0.8980(2) 0.0273(9) Uani 1 1 d . . . . .
H47 H -0.1924 0.2990 0.8905 0.033 Uiso 1 1 calc R . . . .
C48 C -0.0868(3) 0.32719(19) 0.9593(2) 0.0281(9) Uani 1 1 d . . . . .
H48 H -0.1029 0.3138 1.0000 0.034 Uiso 1 1 calc R . . . .
C49 C -0.0083(3) 0.35866(18) 0.94894(19) 0.0249(8) Uani 1 1 d . . . . .
H49 H 0.0374 0.3699 0.9817 0.030 Uiso 1 1 calc R . . . .
C50 C 0.1192(2) 0.26353(17) 0.73087(18) 0.0199(7) Uani 1 1 d . . . . .
C51 C 0.0598(3) 0.27307(18) 0.67548(19) 0.0249(8) Uani 1 1 d . . . . .
C52 C 0.0709(3) 0.23976(19) 0.6201(2) 0.0280(9) Uani 1 1 d . . . . .
H52 H 0.0312 0.2458 0.5820 0.034 Uiso 1 1 calc R . . . .
C53 C 0.1384(3) 0.19789(19) 0.6192(2) 0.0312(9) Uani 1 1 d . . . . .
H53 H 0.1447 0.1755 0.5809 0.037 Uiso 1 1 calc R . . . .
C54 C 0.1968(3) 0.18880(18) 0.6744(2) 0.0277(9) Uani 1 1 d . . . . .
H54 H 0.2431 0.1600 0.6737 0.033 Uiso 1 1 calc R . . . .
C55 C 0.1884(3) 0.22147(17) 0.73114(19) 0.0217(8) Uani 1 1 d . . . . .
C56 C -0.0160(3) 0.3179(2) 0.6742(2) 0.0325(10) Uani 1 1 d . . . . .
H56 H -0.0123 0.3380 0.7177 0.039 Uiso 1 1 calc R . . . .
C57 C -0.0079(3) 0.3670(2) 0.6231(2) 0.0400(11) Uani 1 1 d . . . . .
H57A H -0.0138 0.3488 0.5797 0.048 Uiso 1 1 calc GR . . . .
H57B H 0.0500 0.3867 0.6313 0.048 Uiso 1 1 calc GR . . . .
H57C H -0.0549 0.3971 0.6256 0.048 Uiso 1 1 calc GR . . . .
C58 C -0.1064(3) 0.2854(3) 0.6630(3) 0.0490(14) Uani 1 1 d . . . . .
H58A H -0.1541 0.3147 0.6664 0.059 Uiso 1 1 calc GR . . . .
H58B H -0.1094 0.2539 0.6960 0.059 Uiso 1 1 calc GR . . . .
H58C H -0.1132 0.2670 0.6197 0.059 Uiso 1 1 calc GR . . . .
C59 C 0.2537(3) 0.21109(18) 0.79025(19) 0.0241(8) Uani 1 1 d . . . . .
H59 H 0.2377 0.2389 0.8253 0.029 Uiso 1 1 calc R . . . .
C60 C 0.3471(3) 0.2274(2) 0.7754(2) 0.0381(11) Uani 1 1 d . . . . .
H60A H 0.3473 0.2687 0.7581 0.046 Uiso 1 1 calc GR . . . .
H60B H 0.3662 0.1992 0.7432 0.046 Uiso 1 1 calc GR . . . .
H60C H 0.3879 0.2250 0.8154 0.046 Uiso 1 1 calc GR . . . .
C61 C 0.2495(3) 0.1467(2) 0.8156(2) 0.0356(10) Uani 1 1 d . . . . .
H61A H 0.2629 0.1183 0.7816 0.043 Uiso 1 1 calc GR . . . .
H61B H 0.1899 0.1386 0.8276 0.043 Uiso 1 1 calc GR . . . .
H61C H 0.2929 0.1417 0.8538 0.043 Uiso 1 1 calc GR . . . .
C62 C 0.0552(2) 0.46766(17) 0.86202(18) 0.0194(7) Uani 1 1 d . . . . .
C63 C -0.0084(2) 0.50220(17) 0.82270(18) 0.0209(8) Uani 1 1 d . . . . .
C64 C -0.0155(3) 0.56375(18) 0.8370(2) 0.0253(8) Uani 1 1 d . . . . .
H64 H -0.0588 0.5874 0.8119 0.030 Uiso 1 1 calc R . . . .
C65 C 0.0381(3) 0.59082(19) 0.8862(2) 0.0284(9) Uani 1 1 d . . . . .
H65 H 0.0325 0.6328 0.8944 0.034 Uiso 1 1 calc R . . . .
C66 C 0.1001(3) 0.55682(18) 0.92375(19) 0.0250(8) Uani 1 1 d . . . . .
H66 H 0.1377 0.5760 0.9573 0.030 Uiso 1 1 calc R . . . .
C67 C 0.1089(2) 0.49462(17) 0.91349(18) 0.0212(8) Uani 1 1 d . . . . .
C68 C -0.0683(3) 0.47628(19) 0.7664(2) 0.0283(9) Uani 1 1 d . . . . .
H68 H -0.0532 0.4326 0.7618 0.034 Uiso 1 1 calc R . . . .
C69 C -0.0550(3) 0.5083(2) 0.7027(2) 0.0362(10) Uani 1 1 d . . . . .
H69A H 0.0055 0.5012 0.6920 0.043 Uiso 1 1 calc GR . . . .
H69B H -0.0645 0.5518 0.7075 0.043 Uiso 1 1 calc GR . . . .
H69C H -0.0974 0.4925 0.6677 0.043 Uiso 1 1 calc GR . . . .
C70 C -0.1654(3) 0.4807(2) 0.7804(3) 0.0382(11) Uani 1 1 d . . . . .
H70A H -0.1728 0.4598 0.8212 0.057 Uiso 1 1 calc GR . . . .
H70B H -0.2036 0.4617 0.7449 0.057 Uiso 1 1 calc GR . . . .
H70C H -0.1819 0.5232 0.7840 0.057 Uiso 1 1 calc GR . . . .
C71 C 0.1739(3) 0.46101(18) 0.9612(2) 0.0246(8) Uani 1 1 d . . . . .
H71 H 0.1707 0.4171 0.9498 0.030 Uiso 1 1 calc R . . . .
C72 C 0.2688(3) 0.4826(2) 0.9567(2) 0.0301(9) Uani 1 1 d . . . . .
H72A H 0.2757 0.5238 0.9738 0.036 Uiso 1 1 calc GR . . . .
H72B H 0.2812 0.4820 0.9112 0.036 Uiso 1 1 calc GR . . . .
H72C H 0.3103 0.4556 0.9823 0.036 Uiso 1 1 calc GR . . . .
C73 C 0.1512(3) 0.4682(2) 1.0314(2) 0.0315(9) Uani 1 1 d . . . . .
H73A H 0.0901 0.4550 1.0341 0.038 Uiso 1 1 calc GR . . . .
H73B H 0.1575 0.5107 1.0443 0.038 Uiso 1 1 calc GR . . . .
H73C H 0.1916 0.4434 1.0604 0.038 Uiso 1 1 calc GR . . . .
C74 C 0.2112(4) 0.6376(3) 0.4881(3) 0.0599(16) Uani 1 1 d . . . . .
H74 H 0.1644 0.6127 0.4997 0.072 Uiso 1 1 calc R . . . .
C75 C 0.2604(6) 0.6192(4) 0.4422(4) 0.084(3) Uani 1 1 d . . . . .
H75 H 0.2505 0.5808 0.4224 0.101 Uiso 1 1 calc R . . . .
C76 C 0.3242(6) 0.6559(4) 0.4244(3) 0.075(2) Uani 1 1 d . . . . .
H76 H 0.3573 0.6435 0.3903 0.090 Uiso 1 1 calc R . . . .
C77 C 0.3433(6) 0.7110(4) 0.4541(4) 0.095(3) Uani 1 1 d . . . . .
H77 H 0.3892 0.7361 0.4414 0.114 Uiso 1 1 calc R . . . .
C78 C 0.2924(5) 0.7285(3) 0.5038(4) 0.078(2) Uani 1 1 d . . . . .
H78 H 0.3040 0.7656 0.5263 0.093 Uiso 1 1 calc R . . . .
C79 C 0.2272(4) 0.6920(2) 0.5187(2) 0.0444(12) Uani 1 1 d . . . . .
H79 H 0.1913 0.7040 0.5513 0.053 Uiso 1 1 calc R . . . .
C80 C -0.0406(6) 0.5402(3) 0.5366(3) 0.0704(19) Uani 1 1 d . . . . .
H80 H -0.0684 0.5682 0.5626 0.084 Uiso 1 1 calc R . . . .
C81 C 0.0465(5) 0.5242(3) 0.5548(3) 0.0673(18) Uani 1 1 d . . . . .
H81 H 0.0778 0.5412 0.5927 0.081 Uiso 1 1 calc R . . . .
C82 C 0.0880(7) 0.4830(3) 0.5175(4) 0.094(3) Uani 1 1 d . . . . .
H82 H 0.1478 0.4713 0.5293 0.113 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 41.69(15) . . ?
C6 Fe1 C8 69.31(16) . . ?
C6 Fe1 C9 69.60(16) . . ?
C6 Fe1 C10 41.54(15) . . ?
C6 Fe1 C11 98.68(15) . . ?
C6 Fe1 C12 106.17(16) . . ?
C6 Fe1 C13 141.20(17) . . ?
C6 Fe1 C14 166.54(16) . . ?
C6 Fe1 C15 126.15(16) . . ?
C7 Fe1 C8 40.25(16) . . ?
C7 Fe1 C9 68.41(16) . . ?
C7 Fe1 C10 68.97(16) . . ?
C7 Fe1 C12 105.61(17) . . ?
C7 Fe1 C13 116.29(16) . . ?
C7 Fe1 C14 150.34(16) . . ?
C7 Fe1 C15 166.24(16) . . ?
C8 Fe1 C14 123.71(16) . . ?
C9 Fe1 C8 40.54(16) . . ?
C9 Fe1 C13 141.55(17) . . ?
C9 Fe1 C14 117.19(17) . . ?
C10 Fe1 C8 68.38(16) . . ?
C10 Fe1 C9 40.73(15) . . ?
C10 Fe1 C13 174.45(16) . . ?
C10 Fe1 C14 135.77(17) . . ?
C11 Fe1 C7 126.70(16) . . ?
C11 Fe1 C8 166.72(16) . . ?
C11 Fe1 C9 141.92(16) . . ?
C11 Fe1 C10 106.76(15) . . ?
C11 Fe1 C12 41.64(15) . . ?
C11 Fe1 C13 68.92(16) . . ?
C11 Fe1 C14 68.69(16) . . ?
C11 Fe1 C15 41.14(15) . . ?
C12 Fe1 C8 134.50(16) . . ?
C12 Fe1 C9 174.01(17) . . ?
C12 Fe1 C10 138.23(16) . . ?
C12 Fe1 C13 40.31(17) . . ?
C12 Fe1 C14 67.88(17) . . ?
C12 Fe1 C15 69.17(16) . . ?
C13 Fe1 C8 116.62(16) . . ?
C13 Fe1 C14 39.98(17) . . ?
C15 Fe1 C8 151.21(16) . . ?
C15 Fe1 C9 116.67(16) . . ?
C15 Fe1 C10 105.94(16) . . ?
C15 Fe1 C13 68.54(16) . . ?
C15 Fe1 C14 40.87(15) . . ?
N1 Si1 C1 123.22(17) . . ?
N1 Si1 O2 108.19(15) . . ?
N1 Si1 N2 110.15(16) . . ?
O2 Si1 C1 91.23(19) . . ?
N2 Si1 C1 112.33(17) . . ?
N2 Si1 O2 109.45(15) . . ?
C6 N1 Si1 124.5(3) . . ?
C6 N1 C16 111.7(3) . . ?
C16 N1 Si1 123.8(2) . . ?
O1 C1 Si1 122.6(4) . . ?
O1 C1 C2 131.3(5) . . ?
C2 C1 Si1 105.8(3) . . ?
C40 Fe2 C41 41.28(15) . . ?
C40 Fe2 C42 68.90(16) . . ?
C40 Fe2 C43 69.13(15) . . ?
C40 Fe2 C44 41.58(15) . . ?
C40 Fe2 C45 99.13(15) . . ?
C40 Fe2 C46 108.33(16) . . ?
C40 Fe2 C47 144.36(16) . . ?
C40 Fe2 C48 165.88(17) . . ?
C40 Fe2 C49 125.35(16) . . ?
C41 Fe2 C42 40.54(15) . . ?
C41 Fe2 C43 68.24(16) . . ?
C41 Fe2 C44 68.89(16) . . ?
C41 Fe2 C47 117.28(17) . . ?
C41 Fe2 C48 152.37(17) . . ?
C43 Fe2 C42 40.07(17) . . ?
C43 Fe2 C48 115.53(17) . . ?
C44 Fe2 C42 67.96(17) . . ?
C44 Fe2 C43 40.44(17) . . ?
C44 Fe2 C47 173.53(17) . . ?
C44 Fe2 C48 133.10(17) . . ?
C45 Fe2 C41 124.81(15) . . ?
C45 Fe2 C42 165.35(16) . . ?
C45 Fe2 C43 144.97(17) . . ?
C45 Fe2 C44 109.14(16) . . ?
C45 Fe2 C46 41.53(15) . . ?
C45 Fe2 C47 69.42(15) . . ?
C45 Fe2 C48 69.25(16) . . ?
C45 Fe2 C49 41.50(15) . . ?
C46 Fe2 C41 105.03(16) . . ?
C46 Fe2 C42 132.52(17) . . ?
C46 Fe2 C43 172.48(17) . . ?
C46 Fe2 C44 141.54(16) . . ?
C46 Fe2 C47 40.97(16) . . ?
C46 Fe2 C48 68.72(16) . . ?
C47 Fe2 C42 115.09(17) . . ?
C47 Fe2 C43 138.28(17) . . ?
C47 Fe2 C48 40.44(17) . . ?
C48 Fe2 C42 123.74(17) . . ?
C49 Fe2 C41 164.44(16) . . ?
C49 Fe2 C42 152.75(16) . . ?
C49 Fe2 C43 118.16(17) . . ?
C49 Fe2 C44 106.11(17) . . ?
C49 Fe2 C46 69.22(17) . . ?
C49 Fe2 C47 68.48(17) . . ?
C49 Fe2 C48 40.54(16) . . ?
C2 Si2 C3 36.18(19) . . ?
C2 Si2 C4 72.68(19) . . ?
N3 Si2 C2 117.44(17) . . ?
N3 Si2 C3 119.58(15) . . ?
N3 Si2 C4 109.61(17) . . ?
N4 Si2 C2 122.76(18) . . ?
N4 Si2 N3 110.91(15) . . ?
N4 Si2 C3 128.67(15) . . ?
N4 Si2 C4 117.61(17) . . ?
C4 Si2 C3 36.50(18) . . ?
C3 O2 Si1 108.8(3) . . ?
C11 N2 Si1 119.7(2) . . ?
C11 N2 C28 114.6(3) . . ?
C28 N2 Si1 124.8(2) . . ?
C1 C2 Si2 158.0(4) . . ?
C3 C2 C1 112.3(4) . . ?
C3 C2 Si2 89.6(3) . . ?
C40 N3 Si2 119.0(2) . . ?
C40 N3 C50 113.2(3) . . ?
C50 N3 Si2 127.1(2) . . ?
O2 C3 Si2 176.0(4) . . ?
O2 C3 C2 121.8(4) . . ?
O2 C3 C4 124.7(4) . . ?
C2 C3 Si2 54.2(2) . . ?
C2 C3 C4 113.4(4) . . ?
C4 C3 Si2 59.2(3) . . ?
C45 N4 Si2 122.8(2) . . ?
C45 N4 C62 111.8(3) . . ?
C62 N4 Si2 125.0(2) . . ?
C3 C4 Si2 84.3(3) . . ?
C5 C4 Si2 141.5(4) . . ?
C5 C4 C3 134.3(5) . . ?
O3 C5 C4 176.7(6) . . ?
N1 C6 Fe1 125.0(3) . . ?
C7 C6 Fe1 70.5(2) . . ?
C7 C6 N1 125.2(3) . . ?
C10 C6 Fe1 71.0(2) . . ?
C10 C6 N1 127.7(3) . . ?
C10 C6 C7 107.1(3) . . ?
Fe1 C7 H7 126.8 . . ?
C6 C7 Fe1 67.8(2) . . ?
C6 C7 H7 125.6 . . ?
C8 C7 Fe1 71.3(2) . . ?
C8 C7 C6 108.7(3) . . ?
C8 C7 H7 125.6 . . ?
Fe1 C8 H8 127.7 . . ?
C7 C8 Fe1 68.4(2) . . ?
C7 C8 H8 125.9 . . ?
C7 C8 C9 108.1(3) . . ?
C9 C8 Fe1 69.5(2) . . ?
C9 C8 H8 125.9 . . ?
Fe1 C9 H9 126.6 . . ?
C8 C9 Fe1 70.0(2) . . ?
C8 C9 H9 126.1 . . ?
C10 C9 Fe1 68.9(2) . . ?
C10 C9 C8 107.8(4) . . ?
C10 C9 H9 126.1 . . ?
Fe1 C10 H10 127.7 . . ?
C6 C10 Fe1 67.5(2) . . ?
C6 C10 H10 125.9 . . ?
C9 C10 Fe1 70.4(2) . . ?
C9 C10 C6 108.1(3) . . ?
C9 C10 H10 125.9 . . ?
N2 C11 Fe1 120.9(3) . . ?
N2 C11 C12 126.7(3) . . ?
C12 C11 Fe1 70.5(2) . . ?
C15 C11 Fe1 70.8(2) . . ?
C15 C11 N2 124.9(3) . . ?
C15 C11 C12 108.2(3) . . ?
Fe1 C12 H12 126.6 . . ?
C11 C12 Fe1 67.9(2) . . ?
C11 C12 H12 126.1 . . ?
C13 C12 Fe1 71.0(2) . . ?
C13 C12 C11 107.8(4) . . ?
C13 C12 H12 126.1 . . ?
Fe1 C13 H13 126.7 . . ?
C12 C13 Fe1 68.7(2) . . ?
C12 C13 H13 125.8 . . ?
C12 C13 C14 108.5(4) . . ?
C14 C13 Fe1 70.4(2) . . ?
C14 C13 H13 125.8 . . ?
Fe1 C14 H14 127.9 . . ?
C13 C14 Fe1 69.6(2) . . ?
C13 C14 H14 125.9 . . ?
C13 C14 C15 108.2(4) . . ?
C15 C14 Fe1 68.1(2) . . ?
C15 C14 H14 125.9 . . ?
Fe1 C15 H15 126.2 . . ?
C11 C15 Fe1 68.0(2) . . ?
C11 C15 C14 107.3(3) . . ?
C11 C15 H15 126.3 . . ?
C14 C15 Fe1 71.0(2) . . ?
C14 C15 H15 126.3 . . ?
C17 C16 N1 120.4(3) . . ?
C17 C16 C21 121.2(4) . . ?
C21 C16 N1 118.3(3) . . ?
C16 C17 C22 123.5(4) . . ?
C18 C17 C16 118.0(4) . . ?
C18 C17 C22 118.6(4) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 C17 121.6(4) . . ?
C19 C18 H18 119.2 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 120.0(4) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 119.4 . . ?
C19 C20 C21 121.3(4) . . ?
C21 C20 H20 119.4 . . ?
C16 C21 C25 123.2(4) . . ?
C20 C21 C16 118.0(4) . . ?
C20 C21 C25 118.9(4) . . ?
C17 C22 H22 108.3 . . ?
C17 C22 C23 112.1(4) . . ?
C17 C22 C24 110.5(3) . . ?
C23 C22 H22 108.3 . . ?
C23 C22 C24 109.3(4) . . ?
C24 C22 H22 108.3 . . ?
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 107.8 . . ?
C21 C25 C26 111.6(4) . . ?
C21 C25 C27 111.6(4) . . ?
C26 C25 H25 107.8 . . ?
C27 C25 H25 107.8 . . ?
C27 C25 C26 110.0(4) . . ?
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 120.0(3) . . ?
C29 C28 C33 121.3(3) . . ?
C33 C28 N2 118.6(3) . . ?
C28 C29 C34 122.9(3) . . ?
C30 C29 C28 118.6(4) . . ?
C30 C29 C34 118.5(3) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 C29 121.0(4) . . ?
C31 C30 H30 119.5 . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 120.0(4) . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 119.4 . . ?
C31 C32 C33 121.3(4) . . ?
C33 C32 H32 119.4 . . ?
C28 C33 C37 122.3(3) . . ?
C32 C33 C28 117.9(4) . . ?
C32 C33 C37 119.9(4) . . ?
C29 C34 H34 107.6 . . ?
C29 C34 C35 111.2(3) . . ?
C29 C34 C36 112.5(3) . . ?
C35 C34 H34 107.6 . . ?
C35 C34 C36 110.3(3) . . ?
C36 C34 H34 107.6 . . ?
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 111.2(3) . . ?
C33 C37 C39 111.1(3) . . ?
C38 C37 H37 107.8 . . ?
C39 C37 H37 107.8 . . ?
C39 C37 C38 111.1(3) . . ?
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 121.5(3) . . ?
N3 C40 C44 127.6(4) . . ?
C41 C40 Fe2 70.8(2) . . ?
C41 C40 N3 124.8(3) . . ?
C41 C40 C44 107.6(3) . . ?
C44 C40 Fe2 70.7(2) . . ?
Fe2 C41 H41 126.7 . . ?
C40 C41 Fe2 67.9(2) . . ?
C40 C41 H41 126.0 . . ?
C40 C41 C42 108.0(3) . . ?
C42 C41 Fe2 71.0(2) . . ?
C42 C41 H41 126.0 . . ?
Fe2 C42 H42 127.6 . . ?
C41 C42 Fe2 68.5(2) . . ?
C41 C42 H42 125.9 . . ?
C43 C42 Fe2 69.5(2) . . ?
C43 C42 C41 108.1(4) . . ?
C43 C42 H42 125.9 . . ?
Fe2 C43 H43 126.3 . . ?
C42 C43 Fe2 70.4(2) . . ?
C42 C43 H43 125.8 . . ?
C42 C43 C44 108.5(3) . . ?
C44 C43 Fe2 69.1(2) . . ?
C44 C43 H43 125.8 . . ?
Fe2 C44 H44 127.2 . . ?
C40 C44 Fe2 67.7(2) . . ?
C40 C44 H44 126.1 . . ?
C43 C44 Fe2 70.5(2) . . ?
C43 C44 C40 107.8(4) . . ?
C43 C44 H44 126.1 . . ?
N4 C45 Fe2 126.1(3) . . ?
C46 C45 Fe2 70.1(2) . . ?
C46 C45 N4 126.9(3) . . ?
C49 C45 Fe2 69.9(2) . . ?
C49 C45 N4 125.8(3) . . ?
C49 C45 C46 107.3(3) . . ?
Fe2 C46 H46 126.9 . . ?
C45 C46 Fe2 68.4(2) . . ?
C45 C46 H46 126.1 . . ?
C47 C46 Fe2 70.1(2) . . ?
C47 C46 C45 107.7(3) . . ?
C47 C46 H46 126.1 . . ?
Fe2 C47 H47 126.6 . . ?
C46 C47 Fe2 68.9(2) . . ?
C46 C47 H47 125.8 . . ?
C48 C47 Fe2 70.2(2) . . ?
C48 C47 C46 108.4(4) . . ?
C48 C47 H47 125.8 . . ?
Fe2 C48 H48 127.7 . . ?
C47 C48 Fe2 69.3(2) . . ?
C47 C48 H48 126.1 . . ?
C49 C48 Fe2 68.4(2) . . ?
C49 C48 C47 107.9(4) . . ?
C49 C48 H48 126.1 . . ?
Fe2 C49 H49 126.3 . . ?
C45 C49 Fe2 68.6(2) . . ?
C45 C49 H49 125.6 . . ?
C48 C49 Fe2 71.0(2) . . ?
C48 C49 C45 108.7(4) . . ?
C48 C49 H49 125.6 . . ?
C51 C50 N3 120.6(3) . . ?
C51 C50 C55 121.4(3) . . ?
C55 C50 N3 117.9(3) . . ?
C50 C51 C56 122.4(4) . . ?
C52 C51 C50 118.3(4) . . ?
C52 C51 C56 119.4(4) . . ?
C51 C52 H52 119.3 . . ?
C53 C52 C51 121.4(4) . . ?
C53 C52 H52 119.3 . . ?
C52 C53 H53 120.1 . . ?
C54 C53 C52 119.8(4) . . ?
C54 C53 H53 120.1 . . ?
C53 C54 H54 119.7 . . ?
C53 C54 C55 120.7(4) . . ?
C55 C54 H54 119.7 . . ?
C50 C55 C59 122.1(3) . . ?
C54 C55 C50 118.4(4) . . ?
C54 C55 C59 119.5(4) . . ?
C51 C56 H56 107.7 . . ?
C51 C56 C57 111.1(4) . . ?
C51 C56 C58 111.0(4) . . ?
C57 C56 H56 107.7 . . ?
C57 C56 C58 111.3(4) . . ?
C58 C56 H56 107.7 . . ?
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 107.7 . . ?
C55 C59 C60 110.2(3) . . ?
C55 C59 C61 111.9(3) . . ?
C60 C59 H59 107.7 . . ?
C61 C59 H59 107.7 . . ?
C61 C59 C60 111.5(4) . . ?
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 118.3(3) . . ?
C67 C62 N4 120.8(3) . . ?
C67 C62 C63 120.7(3) . . ?
C62 C63 C68 123.7(3) . . ?
C64 C63 C62 117.8(4) . . ?
C64 C63 C68 118.6(3) . . ?
C63 C64 H64 119.0 . . ?
C65 C64 C63 121.9(4) . . ?
C65 C64 H64 119.0 . . ?
C64 C65 H65 120.2 . . ?
C64 C65 C66 119.7(4) . . ?
C66 C65 H65 120.2 . . ?
C65 C66 H66 119.3 . . ?
C65 C66 C67 121.4(4) . . ?
C67 C66 H66 119.3 . . ?
C62 C67 C71 124.8(3) . . ?
C66 C67 C62 118.4(4) . . ?
C66 C67 C71 116.7(3) . . ?
C63 C68 H68 108.3 . . ?
C63 C68 C69 111.4(3) . . ?
C63 C68 C70 109.9(4) . . ?
C69 C68 H68 108.3 . . ?
C69 C68 C70 110.6(4) . . ?
C70 C68 H68 108.3 . . ?
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 108.2 . . ?
C67 C71 C72 111.1(3) . . ?
C67 C71 C73 111.7(3) . . ?
C72 C71 H71 108.2 . . ?
C72 C71 C73 109.4(3) . . ?
C73 C71 H71 108.2 . . ?
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 . . ?
C75 C74 H74 119.6 . . ?
C75 C74 C79 120.8(7) . . ?
C79 C74 H74 119.6 . . ?
C74 C75 H75 120.4 . . ?
C74 C75 C76 119.1(7) . . ?
C76 C75 H75 120.4 . . ?
C75 C76 H76 118.9 . . ?
C75 C76 C77 122.2(6) . . ?
C77 C76 H76 118.9 . . ?
C76 C77 H77 121.2 . . ?
C76 C77 C78 117.7(7) . . ?
C78 C77 H77 121.2 . . ?
C77 C78 H78 120.7 . . ?
C79 C78 C77 118.6(7) . . ?
C79 C78 H78 120.7 . . ?
C74 C79 H79 119.2 . . ?
C78 C79 C74 121.5(6) . . ?
C78 C79 H79 119.2 . . ?
C81 C80 H80 118.9 . . ?
C82 C80 H80 118.9 3_566 . ?
C82 C80 C81 122.2(8) 3_566 . ?
C80 C81 H81 120.2 . . ?
C80 C81 C82 119.6(7) . . ?
C82 C81 H81 120.2 . . ?
C80 C82 C81 118.2(9) 3_566 . ?
C80 C82 H82 120.9 3_566 . ?
C81 C82 H82 120.9 . . ?
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 1.992(4) . ?
Fe1 C7 2.027(4) . ?
Fe1 C8 2.064(4) . ?
Fe1 C9 2.058(4) . ?
Fe1 C10 2.038(4) . ?
Fe1 C11 1.999(4) . ?
Fe1 C12 2.034(4) . ?
Fe1 C13 2.064(4) . ?
Fe1 C14 2.075(4) . ?
Fe1 C15 2.036(4) . ?
Si1 N1 1.709(3) . ?
Si1 C1 1.961(5) . ?
Si1 O2 1.725(3) . ?
Si1 N2 1.717(3) . ?
O1 C1 1.246(6) . ?
N1 C6 1.436(5) . ?
N1 C16 1.464(5) . ?
C1 C2 1.398(7) . ?
Fe2 C40 2.000(4) . ?
Fe2 C41 2.038(4) . ?
Fe2 C42 2.071(4) . ?
Fe2 C43 2.059(4) . ?
Fe2 C44 2.040(4) . ?
Fe2 C45 2.008(4) . ?
Fe2 C46 2.031(4) . ?
Fe2 C47 2.048(4) . ?
Fe2 C48 2.060(4) . ?
Fe2 C49 2.025(4) . ?
Si2 C2 1.894(5) . ?
Si2 N3 1.720(3) . ?
Si2 C3 2.336(4) . ?
Si2 N4 1.715(3) . ?
Si2 C4 2.017(5) . ?
O2 C3 1.378(5) . ?
N2 C11 1.424(5) . ?
N2 C28 1.446(5) . ?
C2 C3 1.379(6) . ?
O3 C5 1.152(7) . ?
N3 C40 1.427(5) . ?
N3 C50 1.452(5) . ?
C3 C4 1.396(7) . ?
N4 C45 1.440(5) . ?
N4 C62 1.468(5) . ?
C4 C5 1.286(7) . ?
C6 C7 1.430(5) . ?
C6 C10 1.430(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.408(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.428(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.426(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.434(5) . ?
C11 C15 1.418(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.412(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.415(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.436(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.406(5) . ?
C16 C21 1.407(6) . ?
C17 C18 1.395(6) . ?
C17 C22 1.524(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.368(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.381(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.394(6) . ?
C21 C25 1.518(6) . ?
C22 H22 1.0000 . ?
C22 C23 1.532(6) . ?
C22 C24 1.536(6) . ?
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 1.539(6) . ?
C25 C27 1.529(6) . ?
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 1.398(5) . ?
C28 C33 1.408(5) . ?
C29 C30 1.396(5) . ?
C29 C34 1.522(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.379(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.381(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.397(6) . ?
C33 C37 1.519(6) . ?
C34 H34 1.0000 . ?
C34 C35 1.527(6) . ?
C34 C36 1.534(6) . ?
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(5) . ?
C37 C39 1.526(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 1.424(5) . ?
C40 C44 1.434(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.424(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.415(6) . ?
C43 H43 0.9500 . ?
C43 C44 1.417(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.432(5) . ?
C45 C49 1.429(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.428(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.420(6) . ?
C48 H48 0.9500 . ?
C48 C49 1.416(6) . ?
C49 H49 0.9500 . ?
C50 C51 1.396(5) . ?
C50 C55 1.403(5) . ?
C51 C52 1.387(6) . ?
C51 C56 1.517(6) . ?
C52 H52 0.9500 . ?
C52 C53 1.384(6) . ?
C53 H53 0.9500 . ?
C53 C54 1.383(6) . ?
C54 H54 0.9500 . ?
C54 C55 1.397(6) . ?
C55 C59 1.508(5) . ?
C56 H56 1.0000 . ?
C56 C57 1.530(6) . ?
C56 C58 1.545(7) . ?
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 1.522(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 1.419(5) . ?
C62 C67 1.403(5) . ?
C63 C64 1.400(5) . ?
C63 C68 1.512(5) . ?
C64 H64 0.9500 . ?
C64 C65 1.371(6) . ?
C65 H65 0.9500 . ?
C65 C66 1.378(6) . ?
C66 H66 0.9500 . ?
C66 C67 1.401(5) . ?
C67 C71 1.514(5) . ?
C68 H68 1.0000 . ?
C68 C69 1.529(6) . ?
C68 C70 1.536(6) . ?
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 1.529(5) . ?
C71 C73 1.536(6) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74 0.9500 . ?
C74 C75 1.333(10) . ?
C74 C79 1.368(8) . ?
C75 H75 0.9500 . ?
C75 C76 1.345(12) . ?
C76 H76 0.9500 . ?
C76 C77 1.382(12) . ?
C77 H77 0.9500 . ?
C77 C78 1.404(10) . ?
C78 H78 0.9500 . ?
C78 C79 1.340(8) . ?
C79 H79 0.9500 . ?
C80 H80 0.9500 . ?
C80 C81 1.381(10) . ?
C80 C82 1.365(10) 3_566 ?
C81 H81 0.9500 . ?
C81 C82 1.388(11) . ?
C82 C80 1.365(10) 3_566 ?
C82 H82 0.9500 . ?
