#------------------------------------------------------------------------------
#$Date: 2022-11-10 01:14:06 +0200 (Thu, 10 Nov 2022) $
#$Revision: 279161 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/79/1567938.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_1567938
loop_
_publ_author_name
'Sieg, Grégoire'
'Müller, Igor'
'Weißer, Kilian'
'Werncke, Gunnar'
_publ_section_title
;
 Taming the Stilbene Radical Anion
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC04451J
_journal_year                    2022
_chemical_formula_moiety         'C38 H72 Fe K N2 O6 Si4, 0.5(C4 H10 O)'
_chemical_formula_sum            'C40 H77 Fe K N2 O6.5 Si4'
_chemical_formula_weight         897.34
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-10-19
_audit_creation_method
;FinalCif V113 by Daniel Kratzert, Freiburg 2022,
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2022-10-19 deposited with the CCDC.	2022-11-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 130.575(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   37.3486(17)
_cell_length_b                   13.2014(4)
_cell_length_c                   27.113(2)
_cell_measurement_reflns_used    9680
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      28.261
_cell_measurement_theta_min      2.183
_cell_volume                     10153.9(10)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'Bruker BIS V6.2.14/2020-04-30'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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    'XT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0878
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            145841
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         1.978
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.515
_exptl_absorpt_correction_T_max  0.7432
_exptl_absorpt_correction_T_min  0.7074
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1361 before and 0.0709 after correction.
The Ratio of minimum to maximum transmission is 0.9518.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear reddish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_description       plank
_exptl_crystal_F_000             3872
_exptl_crystal_size_max          0.731
_exptl_crystal_size_mid          0.101
_exptl_crystal_size_min          0.028
_refine_diff_density_max         1.017
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         9995
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0549
_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)+(0.0001P)²+48.3143P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1086
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8298
_reflns_number_total             9995
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc04451j2.cif
_cod_data_source_block           3
_cod_original_cell_volume        10154.0(10)
_cod_original_formula_sum        'C40 H77 Fe K N2 O6.50 Si4'
_cod_database_code               1567938
_shelx_shelxl_version_number     2017/1
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C2) = Uanis(C3)
3. Others
 Fixed Sof: H39A(0.5) H39B(0.5) H39C(0.5) C40(0.5) H40A(0.5) H40B(0.5)
 C42(0.5) H42A(0.5) H42B(0.5) H42C(0.5) C41(0.5) H41A(0.5) H41B(0.5)
4.a Ternary CH refined with riding coordinates:
 C1(H1), C2(H2)
4.b Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C29(H29A,H29B), C30(H30A,H30B), C32(H32A,H32B), C27(H27A,
 H27B), C37(H37A,H37B), C35(H35A,H35B), C36(H36A,H36B), C28(H28A,H28B),
 C34(H34A,H34B), C33(H33A,H33B), C38(H38A,H38B), C40(H40A,H40B), C41(H41A,H41B)
4.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C8(H8), C13(H13), C12(H12), C10(H10), C4(H4), C5(H5), C7(H7),
 C11(H11), C6(H6)
4.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C24(H24A,H24B,H24C), C15(H15A,H15B,H15C), C18(H18A,H18B,
 H18C), C20(H20A,H20B,H20C), C19(H19A,H19B,H19C), C17(H17A,H17B,H17C), C25(H25A,
 H25B,H25C), C23(H23A,H23B,H23C), C26(H26A,H26B,H26C), C22(H22A,H22B,H22C),
 C21(H21A,H21B,H21C), C39(H39A,H39B,H39C), C42(H42A,H42B,H42C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_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_min   0.705
_shelx_estimated_absorpt_t_max   0.986
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.65040(2) 0.63844(3) 0.55780(2) 0.01491(10) Uani 1 1 d . . . . .
K2 K 0.750000 0.250000 0.500000 0.0275(2) Uani 1 2 d S . P . .
K1 K 0.500000 1.000000 0.500000 0.0252(2) Uani 1 2 d S . P . .
Si2 Si 0.71397(3) 0.44226(6) 0.61812(4) 0.01694(17) Uani 1 1 d . . . . .
Si1 Si 0.76235(3) 0.64505(6) 0.65706(4) 0.01933(18) Uani 1 1 d . . . . .
Si3 Si 0.63337(3) 0.66232(6) 0.42789(4) 0.02044(18) Uani 1 1 d . . . . .
Si4 Si 0.55799(3) 0.55922(7) 0.41874(4) 0.0265(2) Uani 1 1 d . . . . .
O3 O 0.56319(8) 1.12491(17) 0.60477(11) 0.0315(5) Uani 1 1 d . . . . .
O2 O 0.50407(8) 1.20679(16) 0.47911(11) 0.0290(5) Uani 1 1 d . . . . .
O1 O 0.45561(8) 1.06895(17) 0.37414(11) 0.0296(5) Uani 1 1 d . . . . .
O5 O 0.69101(9) 0.10731(17) 0.49119(12) 0.0328(6) Uani 1 1 d . . . . .
N2 N 0.61183(8) 0.61440(18) 0.46308(12) 0.0190(5) Uani 1 1 d . . . . .
N1 N 0.71341(8) 0.57142(18) 0.61520(11) 0.0167(5) Uani 1 1 d . . . . .
O6 O 0.65807(9) 0.21606(19) 0.38000(13) 0.0401(6) Uani 1 1 d . . . . .
O4 O 0.78832(9) 0.11658(19) 0.60015(13) 0.0406(6) Uani 1 1 d . . . . .
C16 C 0.80844(10) 0.5946(3) 0.65472(16) 0.0263(7) Uani 1 1 d . . . . .
H16A H 0.818804 0.527624 0.675141 0.039 Uiso 1 1 calc R U . . .
H16B H 0.835458 0.640899 0.678302 0.039 Uiso 1 1 calc R U . . .
H16C H 0.795036 0.589206 0.609502 0.039 Uiso 1 1 calc R U . . .
C14 C 0.60056(12) 0.5720(3) 0.63751(17) 0.0318(8) Uani 1 1 d . . . . .
H14 H 0.572338 0.604886 0.602217 0.038 Uiso 1 1 calc R U . . .
C9 C 0.64431(13) 0.6083(2) 0.65959(17) 0.0291(8) Uani 1 1 d . . . . .
C8 C 0.64731(13) 0.9209(3) 0.59853(18) 0.0343(8) Uani 1 1 d . . . . .
H8 H 0.672616 0.902515 0.642329 0.041 Uiso 1 1 calc R U . . .
C31 C 0.55580(13) 1.2307(2) 0.59331(19) 0.0358(8) Uani 1 1 d . . . . .
H31A H 0.583984 1.267846 0.630272 0.043 Uiso 1 1 calc R U . . .
H31B H 0.528560 1.251665 0.589330 0.043 Uiso 1 1 calc R U . . .
C3 C 0.61436(12) 0.8475(3) 0.55546(17) 0.0298(5) Uani 1 1 d . . . . .
C29 C 0.49289(12) 1.2279(3) 0.41938(18) 0.0350(8) Uani 1 1 d . . . . .
H29A H 0.518469 1.203420 0.420518 0.042 Uiso 1 1 calc R U . . .
H29B H 0.489608 1.301949 0.411694 0.042 Uiso 1 1 calc R U . . .
C13 C 0.59810(12) 0.4889(3) 0.66664(16) 0.0294(7) Uani 1 1 d . . . . .
H13 H 0.568356 0.465042 0.651154 0.035 Uiso 1 1 calc R U . . .
C24 C 0.53822(11) 0.5358(2) 0.46631(15) 0.0259(7) Uani 1 1 d . . . . .
H24A H 0.564309 0.506750 0.508676 0.039 Uiso 1 1 calc R U . . .
H24B H 0.511577 0.488594 0.442410 0.039 Uiso 1 1 calc R U . . .
H24C H 0.528481 0.600035 0.472617 0.039 Uiso 1 1 calc R U . . .
C12 C 0.63889(12) 0.4411(2) 0.71805(15) 0.0270(7) Uani 1 1 d . . . . .
H12 H 0.637486 0.384411 0.738349 0.032 Uiso 1 1 calc R U . . .
C30 C 0.54667(12) 1.2557(2) 0.53261(18) 0.0343(8) Uani 1 1 d . . . . .
H30A H 0.543574 1.329988 0.525853 0.041 Uiso 1 1 calc R U . . .
H30B H 0.573326 1.232421 0.535838 0.041 Uiso 1 1 calc R U . . .
C10 C 0.68425(12) 0.5583(3) 0.71159(16) 0.0308(8) Uani 1 1 d . . . . .
H10 H 0.714334 0.581803 0.728254 0.037 Uiso 1 1 calc R U . . .
C15 C 0.79290(11) 0.6629(3) 0.74539(16) 0.0320(8) Uani 1 1 d . . . . .
H15A H 0.771309 0.695631 0.749333 0.048 Uiso 1 1 calc R U . . .
H15B H 0.820828 0.705570 0.765845 0.048 Uiso 1 1 calc R U . . .
H15C H 0.802477 0.596800 0.767022 0.048 Uiso 1 1 calc R U . . .
C18 C 0.76172(11) 0.3900(3) 0.70197(16) 0.0292(7) Uani 1 1 d . . . . .
H18A H 0.792571 0.411866 0.717336 0.044 Uiso 1 1 calc R U . . .
H18B H 0.760192 0.315831 0.700560 0.044 Uiso 1 1 calc R U . . .
H18C H 0.757220 0.415099 0.731632 0.044 Uiso 1 1 calc R U . . .
C20 C 0.65708(11) 0.3857(2) 0.58912(16) 0.0244(7) Uani 1 1 d . . . . .
H20A H 0.649296 0.413037 0.614741 0.037 Uiso 1 1 calc R U . . .
H20B H 0.660364 0.311894 0.594252 0.037 Uiso 1 1 calc R U . . .
H20C H 0.631856 0.402459 0.543220 0.037 Uiso 1 1 calc R U . . .
C4 C 0.57780(12) 0.8797(3) 0.49248(17) 0.0324(8) Uani 1 1 d . . . . .
H4 H 0.554345 0.832394 0.461753 0.039 Uiso 1 1 calc R U . . .
C19 C 0.72392(12) 0.3814(2) 0.56534(16) 0.0282(7) Uani 1 1 d . . . . .
H19A H 0.699286 0.403291 0.520281 0.042 Uiso 1 1 calc R U . . .
H19B H 0.722837 0.307570 0.567924 0.042 Uiso 1 1 calc R U . . .
H19C H 0.754843 0.401592 0.580269 0.042 Uiso 1 1 calc R U . . .
C5 C 0.57454(13) 0.9781(3) 0.47326(19) 0.0375(9) Uani 1 1 d . . . . .
H5 H 0.548954 0.997477 0.429792 0.045 Uiso 1 1 calc R U . . .
C7 C 0.64406(14) 1.0196(3) 0.5791(2) 0.0400(9) Uani 1 1 d . . . . .
H7 H 0.667096 1.067831 0.609534 0.048 Uiso 1 1 calc R U . . .
C32 C 0.57403(13) 1.0972(3) 0.66377(17) 0.0384(9) Uani 1 1 d . . . . .
H32A H 0.546692 1.111018 0.660954 0.046 Uiso 1 1 calc R U . . .
H32B H 0.601180 1.137264 0.700153 0.046 Uiso 1 1 calc R U . . .
C27 C 0.41427(13) 1.0133(3) 0.32462(18) 0.0408(9) Uani 1 1 d . . . . .
H27A H 0.403247 1.032862 0.281433 0.049 Uiso 1 1 calc R U . . .
H27B H 0.388817 1.028241 0.325726 0.049 Uiso 1 1 calc R U . . .
C17 C 0.74900(12) 0.7762(3) 0.62200(19) 0.0360(8) Uani 1 1 d . . . . .
H17A H 0.734141 0.771887 0.576127 0.054 Uiso 1 1 calc R U . . .
H17B H 0.778350 0.815003 0.645798 0.054 Uiso 1 1 calc R U . . .
H17C H 0.727539 0.810078 0.625802 0.054 Uiso 1 1 calc R U . . .
C11 C 0.68158(12) 0.4761(3) 0.73960(16) 0.0314(8) Uani 1 1 d . . . . .
H11 H 0.709707 0.442634 0.774584 0.038 Uiso 1 1 calc R U . . .
C1 C 0.65012(12) 0.6949(3) 0.63034(17) 0.0304(8) Uani 1 1 d . . . . .
H1 H 0.677009 0.740986 0.662472 0.037 Uiso 1 1 calc R U . . .
C2 C 0.61392(12) 0.7400(2) 0.57165(17) 0.0298(5) Uani 1 1 d . . . . .
H2 H 0.581917 0.715360 0.552775 0.036 Uiso 1 1 calc R U . . .
C37 C 0.62694(14) 0.1672(3) 0.3852(2) 0.0437(10) Uani 1 1 d . . . . .
H37A H 0.597886 0.146191 0.341733 0.052 Uiso 1 1 calc R U . . .
H37B H 0.618047 0.213931 0.404250 0.052 Uiso 1 1 calc R U . . .
C35 C 0.71650(14) 0.0233(3) 0.53330(19) 0.0401(9) Uani 1 1 d . . . . .
H35A H 0.729296 -0.017903 0.517348 0.048 Uiso 1 1 calc R U . . .
H35B H 0.695205 -0.020022 0.534007 0.048 Uiso 1 1 calc R U . . .
C36 C 0.65174(13) 0.0757(3) 0.42817(18) 0.0338(8) Uani 1 1 d . . . . .
H36A H 0.629831 0.036861 0.429740 0.041 Uiso 1 1 calc R U . . .
H36B H 0.662203 0.031128 0.410307 0.041 Uiso 1 1 calc R U . . .
C6 C 0.60791(14) 1.0488(3) 0.5163(2) 0.0368(9) Uani 1 1 d . . . . .
H6 H 0.605949 1.116395 0.502701 0.044 Uiso 1 1 calc R U . . .
C25 C 0.50940(12) 0.6383(4) 0.34693(18) 0.0585(14) Uani 1 1 d . . . . .
H25A H 0.513343 0.709213 0.360341 0.088 Uiso 1 1 calc R U . . .
H25B H 0.478750 0.613513 0.330956 0.088 Uiso 1 1 calc R U . . .
H25C H 0.510945 0.633180 0.312289 0.088 Uiso 1 1 calc R U . . .
C28 C 0.44771(13) 1.1762(3) 0.36600(18) 0.0356(8) Uani 1 1 d . . . . .
H28A H 0.422886 1.194841 0.367768 0.043 Uiso 1 1 calc R U . . .
H28B H 0.437218 1.197314 0.323321 0.043 Uiso 1 1 calc R U . . .
C23 C 0.69461(13) 0.6195(3) 0.46882(18) 0.0430(10) Uani 1 1 d . . . . .
H23A H 0.713356 0.619886 0.515976 0.064 Uiso 1 1 calc R U . . .
H23B H 0.708912 0.665342 0.457474 0.064 Uiso 1 1 calc R U . . .
H23C H 0.693739 0.550645 0.454514 0.064 Uiso 1 1 calc R U . . .
C34 C 0.75577(15) 0.0609(3) 0.5999(2) 0.0462(10) Uani 1 1 d . . . . .
H34A H 0.743014 0.104690 0.614956 0.055 Uiso 1 1 calc R U . . .
H34B H 0.772013 0.002816 0.630150 0.055 Uiso 1 1 calc R U . . .
C26 C 0.55552(19) 0.4313(3) 0.3867(2) 0.0636(14) Uani 1 1 d . . . . .
H26A H 0.560734 0.438413 0.355782 0.095 Uiso 1 1 calc R U . . .
H26B H 0.524501 0.400895 0.364706 0.095 Uiso 1 1 calc R U . . .
H26C H 0.580019 0.387770 0.422746 0.095 Uiso 1 1 calc R U . . .
C22 C 0.60114(16) 0.6235(4) 0.3417(2) 0.0634(14) Uani 1 1 d . . . . .
H22A H 0.602415 0.549622 0.339377 0.095 Uiso 1 1 calc R U . . .
H22B H 0.615969 0.655194 0.326213 0.095 Uiso 1 1 calc R U . . .
H22C H 0.568188 0.645273 0.314408 0.095 Uiso 1 1 calc R U . . .
C21 C 0.63243(18) 0.8031(3) 0.4274(2) 0.0549(12) Uani 1 1 d . . . . .
H21A H 0.599770 0.826899 0.395921 0.082 Uiso 1 1 calc R U . . .
H21B H 0.650370 0.828716 0.415178 0.082 Uiso 1 1 calc R U . . .
H21C H 0.646658 0.828021 0.470747 0.082 Uiso 1 1 calc R U . . .
C33 C 0.82752(15) 0.1498(3) 0.6633(2) 0.0562(12) Uani 1 1 d . . . . .
H33A H 0.841995 0.091724 0.693688 0.067 Uiso 1 1 calc R U . . .
H33B H 0.817301 0.200114 0.678957 0.067 Uiso 1 1 calc R U . . .
C38 C 0.63735(15) 0.3033(3) 0.3398(2) 0.0581(13) Uani 1 1 d . . . . .
H38A H 0.628540 0.352442 0.357943 0.070 Uiso 1 1 calc R U . . .
H38B H 0.608478 0.284183 0.295681 0.070 Uiso 1 1 calc R U . . .
O7 O 0.500000 0.0716(3) 0.250000 0.0666(13) Uani 1 2 d S T P . .
C39 C 0.500000 0.2483(5) 0.250000 0.079(2) Uani 1 2 d S T P . .
H39A H 0.478015 0.244874 0.202471 0.118 Uiso 0.5 1 calc R U P A -1
H39B H 0.532183 0.256967 0.266400 0.118 Uiso 0.5 1 calc R U P A -1
H39C H 0.491731 0.305807 0.263726 0.118 Uiso 0.5 1 calc R U P A -1
C40 C 0.4969(3) 0.1475(7) 0.2779(4) 0.055(2) Uani 0.5 1 d . . P B -1
H40A H 0.522926 0.144575 0.325504 0.066 Uiso 0.5 1 calc R U P B -1
H40B H 0.466618 0.144575 0.268839 0.066 Uiso 0.5 1 calc R U P B -1
C42 C 0.4831(5) -0.1038(9) 0.2563(7) 0.100(4) Uani 0.5 1 d . . P B -1
H42A H 0.450243 -0.094266 0.237153 0.149 Uiso 0.5 1 calc R U P B -1
H42B H 0.503867 -0.095755 0.303513 0.149 Uiso 0.5 1 calc R U P B -1
H42C H 0.486948 -0.171963 0.246003 0.149 Uiso 0.5 1 calc R U P B -1
C41 C 0.4954(5) -0.0275(8) 0.2294(6) 0.073(3) Uani 0.5 1 d . . P B -1
H41A H 0.525431 -0.048049 0.240727 0.087 Uiso 0.5 1 calc R U P B -1
H41B H 0.470770 -0.029004 0.181443 0.087 Uiso 0.5 1 calc R U P B -1
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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 2.00 -1.00 0.2340
-1.00 -2.00 1.00 0.3470
-1.00 0.00 2.00 0.0130
1.00 0.00 -2.00 0.0140
1.00 0.00 1.00 0.0210
-2.00 0.00 1.00 0.0410
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
N2 Fe1 N1 115.64(10) . . ?
N2 Fe1 C1 145.21(12) . . ?
N2 Fe1 C2 108.76(12) . . ?
N1 Fe1 C1 98.51(12) . . ?
N1 Fe1 C2 135.48(12) . . ?
C1 Fe1 C2 38.28(13) . . ?
O5 K2 O5 180.0 . 7_656 ?
O5 K2 O6 120.30(7) . 7_656 ?
O5 K2 O6 59.70(7) . . ?
O5 K2 O6 120.30(7) 7_656 . ?
O5 K2 O6 59.70(7) 7_656 7_656 ?
O6 K2 O6 180.0 7_656 . ?
O4 K2 O5 61.55(7) . . ?
O4 K2 O5 118.45(7) 7_656 . ?
O4 K2 O5 61.56(7) 7_656 7_656 ?
O4 K2 O5 118.45(7) . 7_656 ?
O4 K2 O6 119.93(7) . . ?
O4 K2 O6 60.07(7) 7_656 . ?
O4 K2 O6 60.07(7) . 7_656 ?
O4 K2 O6 119.93(7) 7_656 7_656 ?
O4 K2 O4 180.0 . 7_656 ?
O3 K1 O3 180.0 5_676 . ?
O3 K1 O2 60.39(7) 5_676 5_676 ?
O3 K1 O2 119.61(7) 5_676 . ?
O3 K1 O2 60.39(7) . . ?
O3 K1 O2 119.61(7) . 5_676 ?
O3 K1 O1 60.60(7) . 5_676 ?
O3 K1 O1 60.60(7) 5_676 . ?
O3 K1 O1 119.40(7) . . ?
O3 K1 O1 119.40(7) 5_676 5_676 ?
O3 K1 C4 81.53(8) 5_676 . ?
O3 K1 C4 98.47(8) . . ?
O3 K1 C4 98.47(8) 5_676 5_676 ?
O3 K1 C4 81.53(8) . 5_676 ?
O3 K1 C5 89.99(9) . . ?
O3 K1 C5 89.99(9) 5_676 5_676 ?
O3 K1 C5 90.01(9) 5_676 . ?
O3 K1 C5 90.01(9) . 5_676 ?
O2 K1 O2 180.0 5_676 . ?
O2 K1 C4 73.83(7) . 5_676 ?
O2 K1 C4 106.17(7) . . ?
O2 K1 C4 106.17(7) 5_676 5_676 ?
O2 K1 C4 73.83(7) 5_676 . ?
O2 K1 C5 97.03(8) . 5_676 ?
O2 K1 C5 82.97(8) . . ?
O2 K1 C5 97.03(8) 5_676 . ?
O2 K1 C5 82.97(8) 5_676 5_676 ?
O1 K1 O2 119.58(7) . 5_676 ?
O1 K1 O2 119.57(7) 5_676 . ?
O1 K1 O2 60.42(7) . . ?
O1 K1 O2 60.43(7) 5_676 5_676 ?
O1 K1 O1 180.0 . 5_676 ?
O1 K1 C4 93.95(7) . 5_676 ?
O1 K1 C4 86.05(7) . . ?
O1 K1 C4 93.95(7) 5_676 . ?
O1 K1 C4 86.05(7) 5_676 5_676 ?
O1 K1 C5 71.21(8) 5_676 5_676 ?
O1 K1 C5 108.79(8) . 5_676 ?
O1 K1 C5 108.79(8) 5_676 . ?
O1 K1 C5 71.21(8) . . ?
C4 K1 C4 180.0 5_676 . ?
C5 K1 C4 156.57(9) . 5_676 ?
C5 K1 C4 156.57(9) 5_676 . ?
C5 K1 C4 23.43(8) . . ?
C5 K1 C4 23.43(8) 5_676 5_676 ?
C5 K1 C5 180.0 5_676 . ?
N1 Si2 C18 113.28(14) . . ?
N1 Si2 C20 113.73(13) . . ?
N1 Si2 C19 113.25(13) . . ?
C20 Si2 C18 106.56(15) . . ?
C20 Si2 C19 104.00(15) . . ?
C19 Si2 C18 105.17(15) . . ?
N1 Si1 C16 112.68(13) . . ?
N1 Si1 C15 114.90(14) . . ?
N1 Si1 C17 111.94(14) . . ?
C15 Si1 C16 106.03(15) . . ?
C17 Si1 C16 104.82(16) . . ?
C17 Si1 C15 105.67(17) . . ?
N2 Si3 C23 113.17(15) . . ?
N2 Si3 C22 116.00(16) . . ?
N2 Si3 C21 111.01(15) . . ?
C23 Si3 C22 101.7(2) . . ?
C21 Si3 C23 108.5(2) . . ?
C21 Si3 C22 105.7(2) . . ?
N2 Si4 C24 113.41(13) . . ?
N2 Si4 C25 113.20(16) . . ?
N2 Si4 C26 113.20(18) . . ?
C24 Si4 C25 104.75(16) . . ?
C26 Si4 C24 104.32(17) . . ?
C26 Si4 C25 107.2(2) . . ?
C31 O3 K1 116.6(2) . . ?
C31 O3 C32 111.9(3) . . ?
C32 O3 K1 115.57(19) . . ?
C29 O2 K1 114.09(19) . . ?
C29 O2 C30 112.2(3) . . ?
C30 O2 K1 113.83(18) . . ?
C27 O1 K1 113.6(2) . . ?
C27 O1 C28 112.1(3) . . ?
C28 O1 K1 114.0(2) . . ?
C35 O5 K2 112.2(2) . . ?
C36 O5 K2 116.42(19) . . ?
C36 O5 C35 111.6(3) . . ?
Si3 N2 Fe1 116.76(13) . . ?
Si4 N2 Fe1 120.86(13) . . ?
Si4 N2 Si3 122.12(15) . . ?
Si2 N1 Fe1 116.87(13) . . ?
Si1 N1 Fe1 118.63(13) . . ?
Si1 N1 Si2 124.50(14) . . ?
C37 O6 K2 114.7(2) . . ?
C37 O6 C38 111.9(3) . . ?
C38 O6 K2 113.6(2) . . ?
C34 O4 K2 115.9(2) . . ?
C33 O4 K2 117.6(2) . . ?
C33 O4 C34 112.1(3) . . ?
Si1 C16 H16A 109.5 . . ?
Si1 C16 H16B 109.5 . . ?
Si1 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C9 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C13 C14 C9 120.9(3) . . ?
C14 C9 C1 124.5(3) . . ?
C10 C9 C14 117.1(3) . . ?
C10 C9 C1 118.4(3) . . ?
C3 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
C7 C8 C3 121.7(3) . . ?
O3 C31 H31A 109.8 . . ?
O3 C31 H31B 109.8 . . ?
O3 C31 C30 109.5(3) . . ?
H31A C31 H31B 108.2 . . ?
C30 C31 H31A 109.8 . . ?
C30 C31 H31B 109.8 . . ?
C8 C3 C2 126.0(3) . . ?
C4 C3 C8 116.3(3) . . ?
C4 C3 C2 117.7(3) . . ?
O2 C29 H29A 109.9 . . ?
O2 C29 H29B 109.9 . . ?
O2 C29 C28 109.0(3) . . ?
H29A C29 H29B 108.3 . . ?
C28 C29 H29A 109.9 . . ?
C28 C29 H29B 109.9 . . ?
C14 C13 H13 120.1 . . ?
C12 C13 C14 119.9(3) . . ?
C12 C13 H13 120.1 . . ?
Si4 C24 H24A 109.5 . . ?
Si4 C24 H24B 109.5 . . ?
Si4 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C13 C12 H12 120.3 . . ?
C11 C12 C13 119.3(3) . . ?
C11 C12 H12 120.3 . . ?
O2 C30 C31 109.0(3) . . ?
O2 C30 H30A 109.9 . . ?
O2 C30 H30B 109.9 . . ?
C31 C30 H30A 109.9 . . ?
C31 C30 H30B 109.9 . . ?
H30A C30 H30B 108.3 . . ?
C9 C10 H10 119.1 . . ?
C11 C10 C9 121.7(3) . . ?
C11 C10 H10 119.1 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si2 C20 H20A 109.5 . . ?
Si2 C20 H20B 109.5 . . ?
Si2 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
K1 C4 H4 91.3 . . ?
C3 C4 K1 105.2(2) . . ?
C3 C4 H4 119.0 . . ?
C5 C4 K1 73.5(2) . . ?
C5 C4 C3 122.0(3) . . ?
C5 C4 H4 119.0 . . ?
Si2 C19 H19A 109.5 . . ?
Si2 C19 H19B 109.5 . . ?
Si2 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
K1 C5 H5 86.4 . . ?
C4 C5 K1 83.1(2) . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.7(3) . . ?
C6 C5 K1 100.5(2) . . ?
C6 C5 H5 119.6 . . ?
C8 C7 H7 119.7 . . ?
C6 C7 C8 120.6(4) . . ?
C6 C7 H7 119.7 . . ?
O3 C32 H32A 110.0 . . ?
O3 C32 H32B 110.0 . . ?
O3 C32 C27 108.6(3) . 5_676 ?
H32A C32 H32B 108.4 . . ?
C27 C32 H32A 110.0 5_676 . ?
C27 C32 H32B 110.0 5_676 . ?
O1 C27 C32 108.4(3) . 5_676 ?
O1 C27 H27A 110.0 . . ?
O1 C27 H27B 110.0 . . ?
C32 C27 H27A 110.0 5_676 . ?
C32 C27 H27B 110.0 5_676 . ?
H27A C27 H27B 108.4 . . ?
Si1 C17 H17A 109.5 . . ?
Si1 C17 H17B 109.5 . . ?
Si1 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C12 C11 H11 119.5 . . ?
C10 C11 C12 121.1(3) . . ?
C10 C11 H11 119.5 . . ?
Fe1 C1 H1 114.6 . . ?
C9 C1 Fe1 108.5(2) . . ?
C9 C1 H1 114.6 . . ?
C2 C1 Fe1 70.95(19) . . ?
C2 C1 C9 124.9(3) . . ?
C2 C1 H1 114.6 . . ?
Fe1 C2 H2 113.4 . . ?
C3 C2 Fe1 114.9(2) . . ?
C3 C2 H2 113.4 . . ?
C1 C2 Fe1 70.77(19) . . ?
C1 C2 C3 124.0(3) . . ?
C1 C2 H2 113.4 . . ?
O6 C37 H37A 110.1 . . ?
O6 C37 H37B 110.1 . . ?
O6 C37 C36 108.1(3) . . ?
H37A C37 H37B 108.4 . . ?
C36 C37 H37A 110.1 . . ?
C36 C37 H37B 110.1 . . ?
O5 C35 H35A 109.8 . . ?
O5 C35 H35B 109.8 . . ?
O5 C35 C34 109.3(3) . . ?
H35A C35 H35B 108.3 . . ?
C34 C35 H35A 109.8 . . ?
C34 C35 H35B 109.8 . . ?
O5 C36 C37 109.4(3) . . ?
O5 C36 H36A 109.8 . . ?
O5 C36 H36B 109.8 . . ?
C37 C36 H36A 109.8 . . ?
C37 C36 H36B 109.8 . . ?
H36A C36 H36B 108.2 . . ?
C5 C6 H6 120.7 . . ?
C7 C6 C5 118.7(3) . . ?
C7 C6 H6 120.7 . . ?
Si4 C25 H25A 109.5 . . ?
Si4 C25 H25B 109.5 . . ?
Si4 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O1 C28 C29 108.2(3) . . ?
O1 C28 H28A 110.1 . . ?
O1 C28 H28B 110.1 . . ?
C29 C28 H28A 110.1 . . ?
C29 C28 H28B 110.1 . . ?
H28A C28 H28B 108.4 . . ?
Si3 C23 H23A 109.5 . . ?
Si3 C23 H23B 109.5 . . ?
Si3 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O4 C34 C35 110.1(3) . . ?
O4 C34 H34A 109.6 . . ?
O4 C34 H34B 109.6 . . ?
C35 C34 H34A 109.6 . . ?
C35 C34 H34B 109.6 . . ?
H34A C34 H34B 108.2 . . ?
Si4 C26 H26A 109.5 . . ?
Si4 C26 H26B 109.5 . . ?
Si4 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si3 C22 H22A 109.5 . . ?
Si3 C22 H22B 109.5 . . ?
Si3 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si3 C21 H21A 109.5 . . ?
Si3 C21 H21B 109.5 . . ?
Si3 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O4 C33 H33A 110.0 . . ?
O4 C33 H33B 110.0 . . ?
O4 C33 C38 108.3(4) . 7_656 ?
H33A C33 H33B 108.4 . . ?
C38 C33 H33A 110.0 7_656 . ?
C38 C33 H33B 110.0 7_656 . ?
O6 C38 C33 108.5(3) . 7_656 ?
O6 C38 H38A 110.0 . . ?
O6 C38 H38B 110.0 . . ?
C33 C38 H38A 110.0 7_656 . ?
C33 C38 H38B 110.0 7_656 . ?
H38A C38 H38B 108.4 . . ?
C40 O7 C41 157.2(6) . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
O7 C40 C39 108.0(6) . . ?
O7 C40 H40A 110.1 . . ?
O7 C40 H40B 110.1 . . ?
C39 C40 H40A 110.1 . . ?
C39 C40 H40B 110.1 . . ?
H40A C40 H40B 108.4 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
O7 C41 C42 116.1(8) . . ?
O7 C41 H41A 108.3 . . ?
O7 C41 H41B 108.3 . . ?
C42 C41 H41A 108.3 . . ?
C42 C41 H41B 108.3 . . ?
H41A C41 H41B 107.4 . . ?
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 N2 1.990(2) . ?
Fe1 N1 1.995(2) . ?
Fe1 C1 2.109(3) . ?
Fe1 C2 2.112(3) . ?
K2 O5 2.788(2) 7_656 ?
K2 O5 2.788(2) . ?
K2 O6 2.836(3) . ?
K2 O6 2.836(3) 7_656 ?
K2 O4 2.733(2) . ?
K2 O4 2.733(2) 7_656 ?
K1 O3 2.763(2) . ?
K1 O3 2.763(2) 5_676 ?
K1 O2 2.812(2) . ?
K1 O2 2.812(2) 5_676 ?
K1 O1 2.804(2) . ?
K1 O1 2.804(2) 5_676 ?
K1 C4 3.432(3) . ?
K1 C4 3.432(3) 5_676 ?
K1 C5 3.314(3) . ?
K1 C5 3.314(3) 5_676 ?
Si2 N1 1.706(2) . ?
Si2 C18 1.884(3) . ?
Si2 C20 1.876(3) . ?
Si2 C19 1.877(3) . ?
Si1 N1 1.696(2) . ?
Si1 C16 1.885(3) . ?
Si1 C15 1.881(3) . ?
Si1 C17 1.880(4) . ?
Si3 N2 1.720(3) . ?
Si3 C23 1.866(4) . ?
Si3 C22 1.875(4) . ?
Si3 C21 1.859(4) . ?
Si4 N2 1.695(2) . ?
Si4 C24 1.882(3) . ?
Si4 C25 1.891(4) . ?
Si4 C26 1.874(4) . ?
O3 C31 1.419(4) . ?
O3 C32 1.419(4) . ?
O2 C29 1.413(4) . ?
O2 C30 1.432(4) . ?
O1 C27 1.424(4) . ?
O1 C28 1.434(4) . ?
O5 C35 1.423(4) . ?
O5 C36 1.409(4) . ?
O6 C37 1.415(4) . ?
O6 C38 1.420(4) . ?
O4 C34 1.417(4) . ?
O4 C33 1.416(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C14 H14 0.9500 . ?
C14 C9 1.409(5) . ?
C14 C13 1.390(5) . ?
C9 C10 1.383(5) . ?
C9 C1 1.485(5) . ?
C8 H8 0.9500 . ?
C8 C3 1.396(5) . ?
C8 C7 1.381(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C30 1.485(5) . ?
C3 C4 1.389(5) . ?
C3 C2 1.489(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C28 1.493(5) . ?
C13 H13 0.9500 . ?
C13 C12 1.378(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C12 H12 0.9500 . ?
C12 C11 1.373(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C10 H10 0.9500 . ?
C10 C11 1.365(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C4 H4 0.9500 . ?
C4 C5 1.375(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C5 H5 0.9500 . ?
C5 C6 1.376(5) . ?
C7 H7 0.9500 . ?
C7 C6 1.371(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C27 1.497(5) 5_676 ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C11 H11 0.9500 . ?
C1 H1 1.0000 . ?
C1 C2 1.384(5) . ?
C2 H2 1.0000 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C36 1.506(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C34 1.488(6) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C6 H6 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C38 1.501(6) 7_656 ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
O7 C40 1.305(9) . ?
O7 C41 1.389(10) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C39 C40 1.571(10) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C42 C41 1.481(14) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
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
Fe1 C1 C2 C3 -107.6(3) . . . . ?
K2 O5 C35 C34 50.6(3) . . . . ?
K2 O5 C36 C37 -47.7(3) . . . . ?
K2 O6 C37 C36 -49.0(4) . . . . ?
K2 O6 C38 C33 48.3(5) . . . 7_656 ?
K2 O4 C34 C35 44.1(4) . . . . ?
K2 O4 C33 C38 -48.7(4) . . . 7_656 ?
K1 O3 C31 C30 -46.2(3) . . . . ?
K1 O3 C32 C27 48.6(3) . . . 5_676 ?
K1 O2 C29 C28 49.9(3) . . . . ?
K1 O2 C30 C31 -49.1(3) . . . . ?
K1 O1 C27 C32 -50.0(3) . . . 5_676 ?
K1 O1 C28 C29 49.9(3) . . . . ?
K1 C4 C5 C6 98.1(3) . . . . ?
K1 C5 C6 C7 86.9(3) . . . . ?
O3 C31 C30 O2 63.3(3) . . . . ?
O2 C29 C28 O1 -67.0(4) . . . . ?
O5 C35 C34 O4 -63.9(4) . . . . ?
O6 C37 C36 O5 64.1(4) . . . . ?
C16 Si1 N1 Fe1 -136.30(15) . . . . ?
C16 Si1 N1 Si2 43.3(2) . . . . ?
C14 C9 C10 C11 1.4(5) . . . . ?
C14 C9 C1 Fe1 -90.9(3) . . . . ?
C14 C9 C1 C2 -11.6(5) . . . . ?
C14 C13 C12 C11 -0.4(5) . . . . ?
C9 C14 C13 C12 0.3(5) . . . . ?
C9 C10 C11 C12 -1.5(5) . . . . ?
C9 C1 C2 Fe1 -99.7(3) . . . . ?
C9 C1 C2 C3 152.7(3) . . . . ?
C8 C3 C4 K1 -78.9(3) . . . . ?
C8 C3 C4 C5 0.9(5) . . . . ?
C8 C3 C2 Fe1 -91.8(4) . . . . ?
C8 C3 C2 C1 -9.0(5) . . . . ?
C8 C7 C6 C5 1.0(5) . . . . ?
C31 O3 C32 C27 -174.7(3) . . . 5_676 ?
C3 C8 C7 C6 0.2(5) . . . . ?
C3 C4 C5 K1 -97.9(3) . . . . ?
C3 C4 C5 C6 0.2(5) . . . . ?
C29 O2 C30 C31 179.5(3) . . . . ?
C13 C14 C9 C10 -0.7(5) . . . . ?
C13 C14 C9 C1 178.4(3) . . . . ?
C13 C12 C11 C10 1.0(5) . . . . ?
C24 Si4 N2 Fe1 5.0(2) . . . . ?
C24 Si4 N2 Si3 -169.03(16) . . . . ?
C30 O2 C29 C28 -178.8(3) . . . . ?
C10 C9 C1 Fe1 88.3(3) . . . . ?
C10 C9 C1 C2 167.5(3) . . . . ?
C15 Si1 N1 Fe1 102.10(18) . . . . ?
C15 Si1 N1 Si2 -78.3(2) . . . . ?
C18 Si2 N1 Fe1 -140.86(15) . . . . ?
C18 Si2 N1 Si1 39.5(2) . . . . ?
C20 Si2 N1 Fe1 -18.99(19) . . . . ?
C20 Si2 N1 Si1 161.41(17) . . . . ?
C4 C3 C2 Fe1 90.9(3) . . . . ?
C4 C3 C2 C1 173.7(3) . . . . ?
C4 C5 C6 C7 -1.2(5) . . . . ?
C19 Si2 N1 Fe1 99.47(17) . . . . ?
C19 Si2 N1 Si1 -80.1(2) . . . . ?
C7 C8 C3 C4 -1.1(5) . . . . ?
C7 C8 C3 C2 -178.5(3) . . . . ?
C32 O3 C31 C30 177.6(3) . . . . ?
C27 O1 C28 C29 -179.3(3) . . . . ?
C17 Si1 N1 Fe1 -18.4(2) . . . . ?
C17 Si1 N1 Si2 161.15(18) . . . . ?
C1 C9 C10 C11 -177.8(3) . . . . ?
C2 C3 C4 K1 98.7(3) . . . . ?
C2 C3 C4 C5 178.5(3) . . . . ?
C37 O6 C38 C33 -179.8(4) . . . 7_656 ?
C35 O5 C36 C37 -178.3(3) . . . . ?
C36 O5 C35 C34 -176.7(3) . . . . ?
C25 Si4 N2 Fe1 124.2(2) . . . . ?
C25 Si4 N2 Si3 -49.9(2) . . . . ?
C28 O1 C27 C32 178.9(3) . . . 5_676 ?
C23 Si3 N2 Fe1 54.7(2) . . . . ?
C23 Si3 N2 Si4 -131.1(2) . . . . ?
C34 O4 C33 C38 173.2(3) . . . 7_656 ?
C26 Si4 N2 Fe1 -113.6(2) . . . . ?
C26 Si4 N2 Si3 72.4(2) . . . . ?
C22 Si3 N2 Fe1 171.7(2) . . . . ?
C22 Si3 N2 Si4 -14.1(3) . . . . ?
C21 Si3 N2 Fe1 -67.6(2) . . . . ?
C21 Si3 N2 Si4 106.6(2) . . . . ?
C33 O4 C34 C35 -177.2(3) . . . . ?
C38 O6 C37 C36 179.7(3) . . . . ?
C40 O7 C41 C42 -11(3) . . . . ?
C41 O7 C40 C39 -160.7(16) . . . . ?
