#------------------------------------------------------------------------------
#$Date: 2025-11-29 18:42:29 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303534 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/50/7135087.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_7135087
loop_
_publ_author_name
'Gonzalez, Andres'
'Casnati, Alessandra'
'Willingshofer, Moritz'
'Radovic, Aleksa'
'Cutsail, 3rd, George E'
'Demeshko, Serhiy'
'Meyer, Franc'
'Werncke, C. Gunnar'
_publ_section_title
;
 The flexible behaviour of a trigonal arylimido iron complex.
;
_journal_issue                   93
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              18440
_journal_page_last               18443
_journal_paper_doi               10.1039/d5cc05205j
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety
'C21 H47 Fe N3 Si4, C18 H36 K N2 O6, 0.5[C5H12]'
_chemical_formula_sum            'C39 H83 Fe K N5 O6 Si4'
_chemical_formula_weight         925.41
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2025-02-04
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-02-05 deposited with the CCDC.	2025-10-15 downloaded from the CCDC.
;
_cell_angle_alpha                110.3910(10)
_cell_angle_beta                 93.9520(10)
_cell_angle_gamma                93.3220(10)
_cell_formula_units_Z            2
_cell_length_a                   12.6097(5)
_cell_length_b                   13.1708(6)
_cell_length_c                   17.6115(7)
_cell_measurement_reflns_used    9964
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      28.68
_cell_measurement_theta_min      2.39
_cell_volume                     2724.6(2)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            105006
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.727
_diffrn_reflns_theta_min         2.136
_exptl_absorpt_coefficient_mu    0.483
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1427 before and 0.0482 after correction.
The Ratio of minimum to maximum transmission is 0.9175.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'dark green'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_description       block
_exptl_crystal_F_000             1002
_exptl_crystal_size_max          0.515
_exptl_crystal_size_mid          0.272
_exptl_crystal_size_min          0.196
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     520
_refine_ls_number_reflns         14072
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0294
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0375P)²+1.0830P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0766
_refine_ls_wR_factor_ref         0.0786
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12827
_reflns_number_total             14072
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc05205j2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7135086--7135089.cif.'
_cod_database_code               7135087
_shelx_shelxl_version_number     2019/1
_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   0.911
_shelx_estimated_absorpt_t_min   0.789
_olex2_refinement_description
;
1.a Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C32(H32A,H32B), C30(H30A,H30B), C36(H36A,H36B), C38(H38A,
 H38B), C33(H33A,H33B), C31(H31A,H31B), C39(H39A,H39B), C22(H22A,H22B),
 C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C28(H28A,H28B), C29(H29A,H29B),
  C27(H27A,H27B), C35(H35A,H35B), C26(H26A,H26B), C34(H34A,H34B)
1.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C15(H15)
1.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C),
 C5(H5A,H5B,H5C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C10(H10A,H10B,H10C),
 C12(H12A,H12B,H12C), C4(H4A,H4B,H4C), C21(H21A,H21B,H21C), C1(H1A,H1B,H1C),
 C6(H6A,H6B,H6C), C20(H20A,H20B,H20C), C19(H19A,H19B,H19C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.51382(2) 0.37231(2) 0.23413(2) 0.01658(4) Uani 1 1 d . . . . .
K1 K 0.15401(2) 0.83331(2) 0.24215(2) 0.01918(5) Uani 1 1 d . . . . .
Si4 Si 0.27626(2) 0.40288(2) 0.19835(2) 0.01777(6) Uani 1 1 d . . . . .
Si2 Si 0.71969(3) 0.25910(3) 0.25155(2) 0.02075(7) Uani 1 1 d . . . . .
Si3 Si 0.36588(3) 0.19086(3) 0.10234(2) 0.02013(7) Uani 1 1 d . . . . .
Si1 Si 0.54551(3) 0.25734(3) 0.36117(2) 0.02398(7) Uani 1 1 d . . . . .
O4 O -0.01710(7) 0.67311(7) 0.17502(6) 0.02781(19) Uani 1 1 d . . . . .
O1 O 0.29975(7) 0.75218(7) 0.13084(6) 0.02573(18) Uani 1 1 d . . . . .
O3 O 0.07526(7) 0.70928(8) 0.33366(6) 0.0307(2) Uani 1 1 d . . . . .
O6 O 0.07674(7) 0.98706(7) 0.17592(5) 0.02419(17) Uani 1 1 d . . . . .
O2 O 0.37034(7) 0.85182(8) 0.29656(6) 0.02843(19) Uani 1 1 d . . . . .
O5 O 0.10197(8) 1.04028(7) 0.34677(6) 0.02840(19) Uani 1 1 d . . . . .
N1 N 0.59581(7) 0.28623(8) 0.28279(6) 0.01863(18) Uani 1 1 d . . . . .
N2 N 0.37061(7) 0.31195(8) 0.18104(6) 0.01840(18) Uani 1 1 d . . . . .
N5 N 0.08294(9) 0.76401(8) 0.06478(6) 0.0244(2) Uani 1 1 d . . . . .
N3 N 0.56889(8) 0.49851(9) 0.23599(8) 0.0291(2) Uani 1 1 d . . . . .
N4 N 0.22052(10) 0.90458(10) 0.41989(7) 0.0335(3) Uani 1 1 d . . . . .
C13 C 0.62240(9) 0.59115(9) 0.23982(7) 0.0189(2) Uani 1 1 d . . . . .
C18 C 0.64312(10) 0.61224(10) 0.16802(7) 0.0228(2) Uani 1 1 d . . . . .
C37 C 0.02895(10) 1.07506(9) 0.23095(8) 0.0251(2) Uani 1 1 d . . . . .
H37A H -0.042332 1.049419 0.240863 0.030 Uiso 1 1 calc R U . . .
H37B H 0.019905 1.132454 0.207326 0.030 Uiso 1 1 calc R U . . .
C8 C 0.30865(10) 0.52174(10) 0.29534(8) 0.0275(3) Uani 1 1 d . . . . .
H8A H 0.312340 0.496202 0.341409 0.041 Uiso 1 1 calc R U . . .
H8B H 0.252973 0.572186 0.301480 0.041 Uiso 1 1 calc R U . . .
H8C H 0.377594 0.559095 0.293926 0.041 Uiso 1 1 calc R U . . .
C7 C 0.25882(11) 0.46204(11) 0.11569(9) 0.0288(3) Uani 1 1 d . . . . .
H7A H 0.326387 0.500210 0.112315 0.043 Uiso 1 1 calc R U . . .
H7B H 0.203625 0.513279 0.128191 0.043 Uiso 1 1 calc R U . . .
H7C H 0.237366 0.403432 0.063528 0.043 Uiso 1 1 calc R U . . .
C14 C 0.65963(10) 0.67211(12) 0.31608(8) 0.0282(3) Uani 1 1 d . . . . .
C9 C 0.14133(10) 0.34091(11) 0.20771(9) 0.0276(3) Uani 1 1 d . . . . .
H9A H 0.109633 0.293032 0.153787 0.041 Uiso 1 1 calc R U . . .
H9B H 0.094740 0.398828 0.230676 0.041 Uiso 1 1 calc R U . . .
H9C H 0.149531 0.298668 0.243533 0.041 Uiso 1 1 calc R U . . .
C32 C 0.16326(12) 0.69669(11) 0.02035(8) 0.0330(3) Uani 1 1 d . . . . .
H32A H 0.149586 0.685425 -0.038173 0.040 Uiso 1 1 calc R U . . .
H32B H 0.154911 0.624551 0.026050 0.040 Uiso 1 1 calc R U . . .
C11 C 0.40147(12) 0.07704(10) 0.13664(9) 0.0334(3) Uani 1 1 d . . . . .
H11A H 0.470743 0.096740 0.169221 0.050 Uiso 1 1 calc R U . . .
H11B H 0.405569 0.011304 0.089045 0.050 Uiso 1 1 calc R U . . .
H11C H 0.346790 0.063336 0.169671 0.050 Uiso 1 1 calc R U . . .
C30 C -0.03034(11) 0.61885(11) 0.08972(9) 0.0319(3) Uani 1 1 d . . . . .
H30A H -0.101138 0.577023 0.073576 0.038 Uiso 1 1 calc R U . . .
H30B H 0.025032 0.567229 0.073050 0.038 Uiso 1 1 calc R U . . .
C36 C 0.09883(10) 1.11998(10) 0.30918(9) 0.0284(3) Uani 1 1 d . . . . .
H36A H 0.171799 1.139974 0.298628 0.034 Uiso 1 1 calc R U . . .
H36B H 0.070570 1.186242 0.345800 0.034 Uiso 1 1 calc R U . . .
C5 C 0.81831(11) 0.24684(15) 0.33251(9) 0.0385(3) Uani 1 1 d . . . . .
H5A H 0.821988 0.312743 0.381113 0.058 Uiso 1 1 calc R U . . .
H5B H 0.888885 0.237824 0.312206 0.058 Uiso 1 1 calc R U . . .
H5C H 0.795389 0.183582 0.346341 0.058 Uiso 1 1 calc R U . . .
C38 C 0.01675(11) 0.94750(10) 0.09847(8) 0.0283(3) Uani 1 1 d . . . . .
H38A H 0.008928 1.007530 0.077442 0.034 Uiso 1 1 calc R U . . .
H38B H -0.055382 0.917828 0.103316 0.034 Uiso 1 1 calc R U . . .
C16 C 0.73685(11) 0.78684(11) 0.24884(11) 0.0365(3) Uani 1 1 d . . . . .
C17 C 0.69865(11) 0.70937(11) 0.17441(9) 0.0316(3) Uani 1 1 d . . . . .
H17 H 0.710862 0.723156 0.126113 0.038 Uiso 1 1 calc R U . . .
C33 C 0.27667(12) 0.74465(11) 0.04890(8) 0.0317(3) Uani 1 1 d . . . . .
H33A H 0.326266 0.698009 0.014043 0.038 Uiso 1 1 calc R U . . .
H33B H 0.285998 0.817784 0.045033 0.038 Uiso 1 1 calc R U . . .
C31 C -0.02138(11) 0.70072(11) 0.04793(9) 0.0309(3) Uani 1 1 d . . . . .
H31A H -0.035492 0.662052 -0.011544 0.037 Uiso 1 1 calc R U . . .
H31B H -0.077285 0.751571 0.065178 0.037 Uiso 1 1 calc R U . . .
C39 C 0.07401(12) 0.85972(11) 0.04088(8) 0.0310(3) Uani 1 1 d . . . . .
H39A H 0.035508 0.836516 -0.014159 0.037 Uiso 1 1 calc R U . . .
H39B H 0.146553 0.890209 0.037833 0.037 Uiso 1 1 calc R U . . .
C2 C 0.61038(12) 0.34818(14) 0.46334(8) 0.0371(3) Uani 1 1 d . . . . .
H2A H 0.686837 0.338558 0.466640 0.056 Uiso 1 1 calc R U . . .
H2B H 0.577793 0.329296 0.506141 0.056 Uiso 1 1 calc R U . . .
H2C H 0.600398 0.424124 0.470599 0.056 Uiso 1 1 calc R U . . .
C22 C 0.40912(10) 0.78820(12) 0.15849(9) 0.0313(3) Uani 1 1 d . . . . .
H22A H 0.423600 0.864391 0.161812 0.038 Uiso 1 1 calc R U . . .
H22B H 0.455448 0.742495 0.119677 0.038 Uiso 1 1 calc R U . . .
C23 C 0.43277(10) 0.78043(12) 0.24029(9) 0.0319(3) Uani 1 1 d . . . . .
H23A H 0.415696 0.704777 0.237400 0.038 Uiso 1 1 calc R U . . .
H23B H 0.509575 0.800732 0.258578 0.038 Uiso 1 1 calc R U . . .
C24 C 0.40093(12) 0.85833(13) 0.37701(10) 0.0384(3) Uani 1 1 d . . . . .
H24A H 0.477764 0.882894 0.391330 0.046 Uiso 1 1 calc R U . . .
H24B H 0.388777 0.785849 0.381628 0.046 Uiso 1 1 calc R U . . .
C15 C 0.71614(11) 0.76617(12) 0.31835(10) 0.0361(3) Uani 1 1 d . . . . .
H15 H 0.741848 0.818861 0.369777 0.043 Uiso 1 1 calc R U . . .
C3 C 0.55984(13) 0.11284(13) 0.35396(11) 0.0409(4) Uani 1 1 d . . . . .
H3A H 0.519782 0.062960 0.303904 0.061 Uiso 1 1 calc R U . . .
H3B H 0.531806 0.101213 0.401095 0.061 Uiso 1 1 calc R U . . .
H3C H 0.635394 0.099142 0.353117 0.061 Uiso 1 1 calc R U . . .
C25 C 0.33548(13) 0.93785(13) 0.43398(9) 0.0422(4) Uani 1 1 d . . . . .
H25A H 0.360413 0.946768 0.490669 0.051 Uiso 1 1 calc R U . . .
H25B H 0.347687 1.009432 0.427891 0.051 Uiso 1 1 calc R U . . .
C10 C 0.45795(15) 0.19809(13) 0.02534(10) 0.0437(4) Uani 1 1 d . . . . .
H10A H 0.438613 0.255205 0.004534 0.066 Uiso 1 1 calc R U . . .
H10B H 0.452004 0.128022 -0.019716 0.066 Uiso 1 1 calc R U . . .
H10C H 0.531519 0.214850 0.050794 0.066 Uiso 1 1 calc R U . . .
C28 C -0.02889(12) 0.65677(16) 0.30480(11) 0.0455(4) Uani 1 1 d . . . . .
H28A H -0.081919 0.711453 0.317504 0.055 Uiso 1 1 calc R U . . .
H28B H -0.045464 0.604799 0.332495 0.055 Uiso 1 1 calc R U . . .
C12 C 0.23018(13) 0.14366(13) 0.04433(10) 0.0439(4) Uani 1 1 d . . . . .
H12A H 0.180086 0.128481 0.079974 0.066 Uiso 1 1 calc R U . . .
H12B H 0.235033 0.077375 -0.002651 0.066 Uiso 1 1 calc R U . . .
H12C H 0.204839 0.200584 0.025508 0.066 Uiso 1 1 calc R U . . .
C29 C -0.03584(12) 0.59787(13) 0.21544(11) 0.0435(4) Uani 1 1 d . . . . .
H29A H 0.017801 0.543814 0.202610 0.052 Uiso 1 1 calc R U . . .
H29B H -0.107469 0.558569 0.196169 0.052 Uiso 1 1 calc R U . . .
C4 C 0.78490(12) 0.36839(14) 0.22105(12) 0.0452(4) Uani 1 1 d . . . . .
H4A H 0.742440 0.374376 0.174290 0.068 Uiso 1 1 calc R U . . .
H4B H 0.856745 0.350224 0.206224 0.068 Uiso 1 1 calc R U . . .
H4C H 0.789674 0.437836 0.266662 0.068 Uiso 1 1 calc R U . . .
C27 C 0.08723(15) 0.75713(15) 0.41970(10) 0.0464(4) Uani 1 1 d . . . . .
H27A H 0.075454 0.700221 0.443747 0.056 Uiso 1 1 calc R U . . .
H27B H 0.033435 0.810172 0.437995 0.056 Uiso 1 1 calc R U . . .
C21 C 0.60097(15) 0.52998(15) 0.08759(9) 0.0464(4) Uani 1 1 d . . . . .
H21A H 0.615801 0.457250 0.086412 0.070 Uiso 1 1 calc R U . . .
H21B H 0.635653 0.545610 0.044283 0.070 Uiso 1 1 calc R U . . .
H21C H 0.523744 0.533002 0.079214 0.070 Uiso 1 1 calc R U . . .
C35 C 0.15811(15) 1.08357(13) 0.42551(9) 0.0430(4) Uani 1 1 d . . . . .
H35A H 0.122626 1.145916 0.460340 0.052 Uiso 1 1 calc R U . . .
H35B H 0.232025 1.109711 0.421605 0.052 Uiso 1 1 calc R U . . .
C26 C 0.19724(15) 0.81355(14) 0.44797(9) 0.0429(4) Uani 1 1 d . . . . .
H26A H 0.206139 0.841182 0.508203 0.051 Uiso 1 1 calc R U . . .
H26B H 0.250077 0.759779 0.428501 0.051 Uiso 1 1 calc R U . . .
C1 C 0.39971(11) 0.27584(16) 0.36531(10) 0.0432(4) Uani 1 1 d . . . . .
H1A H 0.388600 0.352572 0.376678 0.065 Uiso 1 1 calc R U . . .
H1B H 0.373202 0.253205 0.408495 0.065 Uiso 1 1 calc R U . . .
H1C H 0.360974 0.231423 0.312935 0.065 Uiso 1 1 calc R U . . .
C34 C 0.15980(17) 0.99633(14) 0.46246(9) 0.0472(4) Uani 1 1 d . . . . .
H34A H 0.190936 1.029289 0.519717 0.057 Uiso 1 1 calc R U . . .
H34B H 0.085402 0.968135 0.462815 0.057 Uiso 1 1 calc R U . . .
C6 C 0.71724(13) 0.12929(14) 0.16228(11) 0.0475(4) Uani 1 1 d . . . . .
H6A H 0.687914 0.068676 0.176784 0.071 Uiso 1 1 calc R U . . .
H6B H 0.790001 0.116843 0.147135 0.071 Uiso 1 1 calc R U . . .
H6C H 0.672533 0.134455 0.116214 0.071 Uiso 1 1 calc R U . . .
C20 C 0.80207(15) 0.88931(14) 0.25352(17) 0.0674(7) Uani 1 1 d . . . . .
H20A H 0.877925 0.876767 0.253770 0.101 Uiso 1 1 calc R U . . .
H20B H 0.790327 0.948649 0.303539 0.101 Uiso 1 1 calc R U . . .
H20C H 0.780210 0.908872 0.206288 0.101 Uiso 1 1 calc R U . . .
C19 C 0.63766(16) 0.6517(2) 0.39247(10) 0.0615(6) Uani 1 1 d . . . . .
H19A H 0.660743 0.717193 0.439824 0.092 Uiso 1 1 calc R U . . .
H19B H 0.676898 0.591153 0.395988 0.092 Uiso 1 1 calc R U . . .
H19C H 0.561002 0.633422 0.391477 0.092 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N2 118.10(4) . . ?
N3 Fe1 N1 120.30(5) . . ?
N3 Fe1 N2 121.58(4) . . ?
O4 K1 O3 59.77(3) . . ?
O4 K1 O6 96.69(3) . . ?
O4 K1 O5 116.36(3) . . ?
O4 K1 N5 60.60(3) . . ?
O4 K1 N4 118.93(3) . . ?
O1 K1 O4 99.84(3) . . ?
O1 K1 O3 120.38(3) . . ?
O1 K1 O6 97.14(3) . . ?
O1 K1 O2 60.63(3) . . ?
O1 K1 O5 137.83(3) . . ?
O1 K1 N5 61.14(3) . . ?
O1 K1 N4 120.06(3) . . ?
O3 K1 O6 137.28(3) . . ?
O3 K1 O5 97.21(3) . . ?
O3 K1 N5 119.33(3) . . ?
O3 K1 N4 60.45(3) . . ?
O6 K1 O5 59.55(3) . . ?
O6 K1 N5 59.89(3) . . ?
O6 K1 N4 119.33(3) . . ?
O2 K1 O4 139.81(3) . . ?
O2 K1 O3 98.08(3) . . ?
O2 K1 O6 119.14(3) . . ?
O2 K1 O5 98.30(3) . . ?
O2 K1 N5 120.88(3) . . ?
O2 K1 N4 60.27(3) . . ?
O5 K1 N5 118.18(3) . . ?
O5 K1 N4 60.86(3) . . ?
N4 K1 N5 178.77(3) . . ?
N2 Si4 C8 112.92(5) . . ?
N2 Si4 C7 112.56(6) . . ?
N2 Si4 C9 112.42(5) . . ?
C8 Si4 C7 105.78(6) . . ?
C8 Si4 C9 105.20(6) . . ?
C7 Si4 C9 107.41(6) . . ?
N1 Si2 C5 113.77(6) . . ?
N1 Si2 C4 113.05(6) . . ?
N1 Si2 C6 112.54(6) . . ?
C4 Si2 C5 104.00(8) . . ?
C4 Si2 C6 106.61(9) . . ?
C6 Si2 C5 106.17(8) . . ?
N2 Si3 C11 112.54(6) . . ?
N2 Si3 C10 111.44(6) . . ?
N2 Si3 C12 114.14(6) . . ?
C11 Si3 C10 107.99(8) . . ?
C11 Si3 C12 104.58(7) . . ?
C10 Si3 C12 105.61(9) . . ?
N1 Si1 C2 112.70(6) . . ?
N1 Si1 C3 112.78(7) . . ?
N1 Si1 C1 112.33(6) . . ?
C2 Si1 C3 107.27(7) . . ?
C1 Si1 C2 105.26(8) . . ?
C1 Si1 C3 105.95(8) . . ?
C30 O4 K1 118.56(7) . . ?
C30 O4 C29 110.28(11) . . ?
C29 O4 K1 116.85(8) . . ?
C33 O1 K1 119.50(7) . . ?
C33 O1 C22 111.22(10) . . ?
C22 O1 K1 116.17(8) . . ?
C28 O3 K1 114.22(8) . . ?
C27 O3 K1 118.21(9) . . ?
C27 O3 C28 111.28(12) . . ?
C37 O6 K1 115.46(7) . . ?
C38 O6 K1 118.44(7) . . ?
C38 O6 C37 110.75(9) . . ?
C23 O2 K1 114.28(8) . . ?
C24 O2 K1 119.90(8) . . ?
C24 O2 C23 110.96(10) . . ?
C36 O5 K1 113.89(7) . . ?
C35 O5 K1 117.10(8) . . ?
C35 O5 C36 111.13(11) . . ?
Si2 N1 Fe1 117.02(5) . . ?
Si1 N1 Fe1 117.62(5) . . ?
Si1 N1 Si2 124.89(6) . . ?
Si4 N2 Fe1 115.09(5) . . ?
Si4 N2 Si3 126.61(6) . . ?
Si3 N2 Fe1 115.16(5) . . ?
C32 N5 K1 107.37(8) . . ?
C32 N5 C31 110.32(10) . . ?
C32 N5 C39 110.22(11) . . ?
C31 N5 K1 109.29(8) . . ?
C39 N5 K1 110.16(7) . . ?
C39 N5 C31 109.46(10) . . ?
C13 N3 Fe1 173.03(9) . . ?
C25 N4 K1 108.90(9) . . ?
C25 N4 C26 109.94(12) . . ?
C25 N4 C34 110.53(13) . . ?
C26 N4 K1 109.07(9) . . ?
C26 N4 C34 110.01(13) . . ?
C34 N4 K1 108.36(8) . . ?
N3 C13 C18 121.31(11) . . ?
N3 C13 C14 120.78(11) . . ?
C14 C13 C18 117.91(11) . . ?
C13 C18 C21 118.57(12) . . ?
C17 C18 C13 119.66(12) . . ?
C17 C18 C21 121.74(13) . . ?
O6 C37 H37A 109.9 . . ?
O6 C37 H37B 109.9 . . ?
O6 C37 C36 109.06(10) . . ?
H37A C37 H37B 108.3 . . ?
C36 C37 H37A 109.9 . . ?
C36 C37 H37B 109.9 . . ?
Si4 C8 H8A 109.5 . . ?
Si4 C8 H8B 109.5 . . ?
Si4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si4 C7 H7A 109.5 . . ?
Si4 C7 H7B 109.5 . . ?
Si4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C13 C14 C19 118.65(14) . . ?
C15 C14 C13 119.65(12) . . ?
C15 C14 C19 121.69(14) . . ?
Si4 C9 H9A 109.5 . . ?
Si4 C9 H9B 109.5 . . ?
Si4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N5 C32 H32A 108.7 . . ?
N5 C32 H32B 108.7 . . ?
N5 C32 C33 114.03(11) . . ?
H32A C32 H32B 107.6 . . ?
C33 C32 H32A 108.7 . . ?
C33 C32 H32B 108.7 . . ?
Si3 C11 H11A 109.5 . . ?
Si3 C11 H11B 109.5 . . ?
Si3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O4 C30 H30A 109.7 . . ?
O4 C30 H30B 109.7 . . ?
O4 C30 C31 109.64(10) . . ?
H30A C30 H30B 108.2 . . ?
C31 C30 H30A 109.7 . . ?
C31 C30 H30B 109.7 . . ?
O5 C36 C37 109.28(10) . . ?
O5 C36 H36A 109.8 . . ?
O5 C36 H36B 109.8 . . ?
C37 C36 H36A 109.8 . . ?
C37 C36 H36B 109.8 . . ?
H36A C36 H36B 108.3 . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O6 C38 H38A 109.9 . . ?
O6 C38 H38B 109.9 . . ?
O6 C38 C39 108.87(10) . . ?
H38A C38 H38B 108.3 . . ?
C39 C38 H38A 109.9 . . ?
C39 C38 H38B 109.9 . . ?
C17 C16 C20 120.80(17) . . ?
C15 C16 C17 117.95(12) . . ?
C15 C16 C20 121.22(17) . . ?
C18 C17 H17 118.9 . . ?
C16 C17 C18 122.15(13) . . ?
C16 C17 H17 118.9 . . ?
O1 C33 C32 109.05(11) . . ?
O1 C33 H33A 109.9 . . ?
O1 C33 H33B 109.9 . . ?
C32 C33 H33A 109.9 . . ?
C32 C33 H33B 109.9 . . ?
H33A C33 H33B 108.3 . . ?
N5 C31 C30 114.22(10) . . ?
N5 C31 H31A 108.7 . . ?
N5 C31 H31B 108.7 . . ?
C30 C31 H31A 108.7 . . ?
C30 C31 H31B 108.7 . . ?
H31A C31 H31B 107.6 . . ?
N5 C39 C38 113.53(11) . . ?
N5 C39 H39A 108.9 . . ?
N5 C39 H39B 108.9 . . ?
C38 C39 H39A 108.9 . . ?
C38 C39 H39B 108.9 . . ?
H39A C39 H39B 107.7 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O1 C22 H22A 109.9 . . ?
O1 C22 H22B 109.9 . . ?
O1 C22 C23 109.13(10) . . ?
H22A C22 H22B 108.3 . . ?
C23 C22 H22A 109.9 . . ?
C23 C22 H22B 109.9 . . ?
O2 C23 C22 109.16(10) . . ?
O2 C23 H23A 109.8 . . ?
O2 C23 H23B 109.8 . . ?
C22 C23 H23A 109.8 . . ?
C22 C23 H23B 109.8 . . ?
H23A C23 H23B 108.3 . . ?
O2 C24 H24A 110.0 . . ?
O2 C24 H24B 110.0 . . ?
O2 C24 C25 108.64(11) . . ?
H24A C24 H24B 108.3 . . ?
C25 C24 H24A 110.0 . . ?
C25 C24 H24B 110.0 . . ?
C14 C15 C16 122.66(13) . . ?
C14 C15 H15 118.7 . . ?
C16 C15 H15 118.7 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N4 C25 C24 113.61(12) . . ?
N4 C25 H25A 108.8 . . ?
N4 C25 H25B 108.8 . . ?
C24 C25 H25A 108.8 . . ?
C24 C25 H25B 108.8 . . ?
H25A C25 H25B 107.7 . . ?
Si3 C10 H10A 109.5 . . ?
Si3 C10 H10B 109.5 . . ?
Si3 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O3 C28 H28A 109.6 . . ?
O3 C28 H28B 109.6 . . ?
O3 C28 C29 110.13(12) . . ?
H28A C28 H28B 108.1 . . ?
C29 C28 H28A 109.6 . . ?
C29 C28 H28B 109.6 . . ?
Si3 C12 H12A 109.5 . . ?
Si3 C12 H12B 109.5 . . ?
Si3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O4 C29 C28 109.83(13) . . ?
O4 C29 H29A 109.7 . . ?
O4 C29 H29B 109.7 . . ?
C28 C29 H29A 109.7 . . ?
C28 C29 H29B 109.7 . . ?
H29A C29 H29B 108.2 . . ?
Si2 C4 H4A 109.5 . . ?
Si2 C4 H4B 109.5 . . ?
Si2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O3 C27 H27A 109.7 . . ?
O3 C27 H27B 109.7 . . ?
O3 C27 C26 109.88(12) . . ?
H27A C27 H27B 108.2 . . ?
C26 C27 H27A 109.7 . . ?
C26 C27 H27B 109.7 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O5 C35 H35A 109.9 . . ?
O5 C35 H35B 109.9 . . ?
O5 C35 C34 109.14(13) . . ?
H35A C35 H35B 108.3 . . ?
C34 C35 H35A 109.9 . . ?
C34 C35 H35B 109.9 . . ?
N4 C26 C27 114.09(13) . . ?
N4 C26 H26A 108.7 . . ?
N4 C26 H26B 108.7 . . ?
C27 C26 H26A 108.7 . . ?
C27 C26 H26B 108.7 . . ?
H26A C26 H26B 107.6 . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N4 C34 C35 114.27(13) . . ?
N4 C34 H34A 108.7 . . ?
N4 C34 H34B 108.7 . . ?
C35 C34 H34A 108.7 . . ?
C35 C34 H34B 108.7 . . ?
H34A C34 H34B 107.6 . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 1.9442(9) . ?
Fe1 N2 1.9623(9) . ?
Fe1 N3 1.7525(10) . ?
K1 O4 2.8086(9) . ?
K1 O1 2.7616(9) . ?
K1 O3 2.8495(9) . ?
K1 O6 2.8510(9) . ?
K1 O2 2.7962(9) . ?
K1 O5 2.8514(9) . ?
K1 N5 2.9878(11) . ?
K1 N4 2.9804(12) . ?
Si4 N2 1.7038(10) . ?
Si4 C8 1.8713(13) . ?
Si4 C7 1.8816(13) . ?
Si4 C9 1.8868(13) . ?
Si2 N1 1.7079(10) . ?
Si2 C5 1.8827(14) . ?
Si2 C4 1.8705(15) . ?
Si2 C6 1.8735(16) . ?
Si3 N2 1.7045(10) . ?
Si3 C11 1.8669(13) . ?
Si3 C10 1.8682(15) . ?
Si3 C12 1.8845(15) . ?
Si1 N1 1.7061(10) . ?
Si1 C2 1.8767(15) . ?
Si1 C3 1.8829(15) . ?
Si1 C1 1.8716(14) . ?
O4 C30 1.4138(18) . ?
O4 C29 1.4256(15) . ?
O1 C33 1.4198(17) . ?
O1 C22 1.4265(16) . ?
O3 C28 1.4210(18) . ?
O3 C27 1.4171(19) . ?
O6 C37 1.4229(15) . ?
O6 C38 1.4217(15) . ?
O2 C23 1.4247(17) . ?
O2 C24 1.4142(17) . ?
O5 C36 1.4236(16) . ?
O5 C35 1.4200(17) . ?
N5 C32 1.4677(17) . ?
N5 C31 1.4697(17) . ?
N5 C39 1.4692(16) . ?
N3 C13 1.3377(15) . ?
N4 C25 1.468(2) . ?
N4 C26 1.470(2) . ?
N4 C34 1.4709(19) . ?
C13 C18 1.4235(16) . ?
C13 C14 1.4207(17) . ?
C18 C17 1.3872(18) . ?
C18 C21 1.491(2) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C36 1.4929(18) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C14 C15 1.380(2) . ?
C14 C19 1.501(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.507(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.5060(19) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.5057(19) . ?
C16 C17 1.384(2) . ?
C16 C15 1.382(2) . ?
C16 C20 1.5129(19) . ?
C17 H17 0.9500 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.491(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.506(2) . ?
C15 H15 0.9500 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.486(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C26 1.501(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C34 1.505(2) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
K1 O4 C30 C31 -47.20(13) . . . . ?
K1 O4 C29 C28 44.46(15) . . . . ?
K1 O1 C33 C32 -45.38(13) . . . . ?
K1 O1 C22 C23 46.39(12) . . . . ?
K1 O3 C28 C29 48.75(15) . . . . ?
K1 O3 C27 C26 -43.83(16) . . . . ?
K1 O6 C37 C36 46.43(11) . . . . ?
K1 O6 C38 C39 -46.98(12) . . . . ?
K1 O2 C23 C22 48.78(12) . . . . ?
K1 O2 C24 C25 -45.40(15) . . . . ?
K1 O5 C36 C37 51.50(12) . . . . ?
K1 O5 C35 C34 -46.41(16) . . . . ?
K1 N5 C32 C33 -46.91(13) . . . . ?
K1 N5 C31 C30 -43.61(13) . . . . ?
K1 N5 C39 C38 -46.09(13) . . . . ?
K1 N4 C25 C24 -46.91(14) . . . . ?
K1 N4 C26 C27 -47.59(15) . . . . ?
K1 N4 C34 C35 -47.76(17) . . . . ?
O4 C30 C31 N5 62.09(15) . . . . ?
O1 C22 C23 O2 -63.12(14) . . . . ?
O3 C28 C29 O4 -62.08(16) . . . . ?
O3 C27 C26 N4 63.08(18) . . . . ?
O6 C37 C36 O5 -65.67(13) . . . . ?
O6 C38 C39 N5 63.31(14) . . . . ?
O2 C24 C25 N4 62.76(17) . . . . ?
O5 C35 C34 N4 65.4(2) . . . . ?
N5 C32 C33 O1 63.52(15) . . . . ?
N3 C13 C18 C17 179.85(11) . . . . ?
N3 C13 C18 C21 1.82(18) . . . . ?
N3 C13 C14 C15 178.94(12) . . . . ?
N3 C13 C14 C19 0.0(2) . . . . ?
C13 C18 C17 C16 1.17(19) . . . . ?
C13 C14 C15 C16 1.4(2) . . . . ?
C18 C13 C14 C15 -1.55(18) . . . . ?
C18 C13 C14 C19 179.47(14) . . . . ?
C37 O6 C38 C39 176.30(10) . . . . ?
C8 Si4 N2 Fe1 -24.78(8) . . . . ?
C8 Si4 N2 Si3 176.36(7) . . . . ?
C7 Si4 N2 Fe1 94.92(7) . . . . ?
C7 Si4 N2 Si3 -63.93(9) . . . . ?
C14 C13 C18 C17 0.34(17) . . . . ?
C14 C13 C18 C21 -177.68(12) . . . . ?
C9 Si4 N2 Fe1 -143.63(6) . . . . ?
C9 Si4 N2 Si3 57.52(9) . . . . ?
C32 N5 C31 C30 74.22(15) . . . . ?
C32 N5 C39 C38 -164.39(11) . . . . ?
C11 Si3 N2 Fe1 68.27(8) . . . . ?
C11 Si3 N2 Si4 -132.89(8) . . . . ?
C30 O4 C29 C28 -176.22(12) . . . . ?
C36 O5 C35 C34 -179.68(13) . . . . ?
C5 Si2 N1 Fe1 148.64(7) . . . . ?
C5 Si2 N1 Si1 -23.35(10) . . . . ?
C38 O6 C37 C36 -175.45(10) . . . . ?
C17 C16 C15 C14 0.1(2) . . . . ?
C33 O1 C22 C23 -172.41(11) . . . . ?
C31 N5 C32 C33 -165.92(11) . . . . ?
C31 N5 C39 C38 74.10(14) . . . . ?
C39 N5 C32 C33 73.09(14) . . . . ?
C39 N5 C31 C30 -164.34(12) . . . . ?
C2 Si1 N1 Fe1 -100.39(7) . . . . ?
C2 Si1 N1 Si2 71.56(9) . . . . ?
C22 O1 C33 C32 174.87(11) . . . . ?
C23 O2 C24 C25 177.86(12) . . . . ?
C24 O2 C23 C22 -171.90(11) . . . . ?
C15 C16 C17 C18 -1.4(2) . . . . ?
C3 Si1 N1 Fe1 137.96(7) . . . . ?
C3 Si1 N1 Si2 -50.09(9) . . . . ?
C25 N4 C26 C27 -166.93(13) . . . . ?
C25 N4 C34 C35 71.49(17) . . . . ?
C10 Si3 N2 Fe1 -53.22(9) . . . . ?
C10 Si3 N2 Si4 105.62(9) . . . . ?
C28 O3 C27 C26 -178.95(13) . . . . ?
C12 Si3 N2 Fe1 -172.74(8) . . . . ?
C12 Si3 N2 Si4 -13.90(11) . . . . ?
C29 O4 C30 C31 174.26(11) . . . . ?
C4 Si2 N1 Fe1 30.31(10) . . . . ?
C4 Si2 N1 Si1 -141.69(9) . . . . ?
C27 O3 C28 C29 -174.24(13) . . . . ?
C21 C18 C17 C16 179.12(14) . . . . ?
C35 O5 C36 C37 -173.65(12) . . . . ?
C26 N4 C25 C24 72.53(16) . . . . ?
C26 N4 C34 C35 -166.91(14) . . . . ?
C1 Si1 N1 Fe1 18.31(10) . . . . ?
C1 Si1 N1 Si2 -169.74(9) . . . . ?
C34 N4 C25 C24 -165.83(13) . . . . ?
C34 N4 C26 C27 71.13(17) . . . . ?
C6 Si2 N1 Fe1 -90.54(9) . . . . ?
C6 Si2 N1 Si1 97.46(10) . . . . ?
C20 C16 C17 C18 176.78(14) . . . . ?
C20 C16 C15 C14 -178.05(14) . . . . ?
C19 C14 C15 C16 -179.70(16) . . . . ?
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 0.000 0.500 0.500 188.5 33.9 '1 Pentane'
