# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 2421691'
loop_
_audit_author_name
_audit_author_address
'Andres David Gonzalez Gomez'
;Philipps University Marburg
Germany
;
_audit_update_record             
;
2025-02-05 deposited with the CCDC.	2025-10-15 downloaded from the CCDC.
;
_audit_creation_date             2025-02-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C59 H105 Fe K N7 O8 Si4, 1[C4H8O], 2[C4H10O]'
_chemical_formula_sum            'C71 H133 Fe K N7 O11 Si4'
_chemical_formula_weight         1468.15
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   18.1150(19)
_cell_length_b                   19.364(2)
_cell_length_c                   25.348(3)
_cell_angle_alpha                90
_cell_angle_beta                 106.419(3)
_cell_angle_gamma                90
_cell_volume                     8528.7(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9707
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      23.221
_cell_measurement_theta_min      2.264
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.336
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6067
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1394 before and 0.0812 after correction.
The Ratio of minimum to maximum transmission is 0.8139.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.143
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             3188
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 0.00 -1.00 0.0960
0.00 -1.00 -2.00 0.0570
0.00 -1.00 -1.00 0.0300
0.00 1.00 1.00 0.0560
-1.00 -1.00 2.00 0.1400
1.00 0.00 -2.00 0.1040
-1.00 0.00 2.00 0.1300
0.00 -2.00 -1.00 0.0520
-1.00 -1.00 1.00 0.1220
-2.00 -1.00 2.00 0.1120
-1.00 0.00 1.00 0.0940
-2.00 1.00 2.00 0.0750
-1.00 1.00 1.00 0.0580
2.00 1.00 -1.00 0.0840
-2.00 -1.00 1.00 0.0860
1.00 -2.00 -1.00 0.0390
-1.00 2.00 1.00 0.0370
-2.00 0.00 1.00 0.0660
-2.00 1.00 1.00 0.0460
2.00 0.00 1.00 0.0390
-2.00 -1.00 -1.00 0.0290
-1.00 -1.00 -2.00 0.0360
1.00 0.00 0.00 0.0280
-1.00 0.00 0.00 0.0350

_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.301
_exptl_crystal_size_mid          0.097
_exptl_crystal_size_min          0.069
_exptl_special_details           ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1471
_diffrn_reflns_av_unetI/netI     0.0806
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            180471
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         1.933
_diffrn_ambient_temperature      100.00
_diffrn_detector                 ?
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_measurement_specimen_support ?
_diffrn_radiation_monochromator  ?
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              ?
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10160
_reflns_number_total             15869
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_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)'
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.773
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     742
_refine_ls_number_reflns         15869
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1159
_refine_ls_R_factor_gt           0.0759
_refine_ls_restrained_S_all      1.090
_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)+(0.1212P)²+2.3637P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2083
_refine_ls_wR_factor_ref         0.2198
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C51(H51A,H51B), C50(H50A,H50B), C49(H49A,H49B), C52(H52A,H52B), C53(H53A,
 H53B), C48(H48A,H48B), C47(H47A,H47B), C57(H57A,H57B), C58(H58A,H58B),
 C59(H59A,H59B), C56(H56A,H56B), C55(H55A,H55B), C44(H44A,H44B), C54(H54A,H54B),
  C46(H46A,H46B), C45(H45A,H45B), C43(H43A,H43B), C42(H42A,H42B)
1.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C37(H37), C35(H35), C19(H19), C28(H28), C26(H26)
1.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C41(H41A,H41B,H41C), C30(H30A,H30B,
 H30C), C31(H31A,H31B,H31C), C39(H39A,H39B,H39C), C9(H9A,H9B,H9C), C40(H40A,
 H40B,H40C), C5(H5A,H5B,H5C), C7(H7A,H7B,H7C), C6(H6A,H6B,H6C), C22(H22A,H22B,
 H22C), C4(H4A,H4B,H4C), C2(H2A,H2B,H2C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C),
 C32(H32A,H32B,H32C), C3(H3A,H3B,H3C), C12(H12A,H12B,H12C), C1(H1A,H1B,H1C),
 C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.21092(3) 0.64064(3) 0.39126(2) 0.03254(17) Uani 1 1 d . . . . .
K1 K 0.68365(5) 0.87804(5) 0.69800(4) 0.0372(2) Uani 1 1 d . . . . .
Si2 Si 0.31282(7) 0.53753(6) 0.34027(5) 0.0399(3) Uani 1 1 d . . . . .
Si1 Si 0.24879(8) 0.66716(7) 0.28074(5) 0.0454(3) Uani 1 1 d . . . . .
Si3 Si 0.08388(7) 0.74421(7) 0.40608(5) 0.0450(3) Uani 1 1 d . . . . .
Si4 Si 0.03679(7) 0.61329(7) 0.33862(6) 0.0520(4) Uani 1 1 d . . . . .
O1 O 0.27535(15) 0.70793(13) 0.43667(11) 0.0353(6) Uani 1 1 d . . . . .
O2 O 0.23055(15) 0.58024(13) 0.45256(10) 0.0330(6) Uani 1 1 d . . . . .
O5 O 0.55973(16) 0.81045(14) 0.62765(11) 0.0387(7) Uani 1 1 d . . . . .
O6 O 0.52930(16) 0.91308(14) 0.69643(11) 0.0402(7) Uani 1 1 d . . . . .
N3 N 0.31690(17) 0.64606(15) 0.51947(12) 0.0294(7) Uani 1 1 d . . . . .
N5 N 0.28456(18) 0.53652(16) 0.53876(12) 0.0321(7) Uani 1 1 d . . . . .
O8 O 0.77238(17) 0.75574(16) 0.72927(13) 0.0502(8) Uani 1 1 d . . . . .
O4 O 0.76264(19) 0.92684(17) 0.62388(14) 0.0583(9) Uani 1 1 d . . . . .
N1 N 0.25629(19) 0.61067(16) 0.33451(13) 0.0362(8) Uani 1 1 d . . . . .
N4 N 0.3612(2) 0.75559(17) 0.51161(14) 0.0416(9) Uani 1 1 d . . . . .
O3 O 0.7561(2) 1.00835(17) 0.71249(14) 0.0611(9) Uani 1 1 d . . . . .
N2 N 0.10541(19) 0.67193(18) 0.37296(14) 0.0405(8) Uani 1 1 d . . . . .
O7 O 0.72689(19) 0.8369(2) 0.80719(12) 0.0646(10) Uani 1 1 d . . . . .
C13 C 0.3174(2) 0.7059(2) 0.48700(15) 0.0301(9) Uani 1 1 d . . . . .
C14 C 0.2752(2) 0.5847(2) 0.50263(16) 0.0309(9) Uani 1 1 d . . . . .
C15 C 0.3701(2) 0.64756(19) 0.57432(16) 0.0316(9) Uani 1 1 d . . . . .
N7 N 0.7101(2) 0.7820(2) 0.61195(15) 0.0487(9) Uani 1 1 d . . . . .
C33 C 0.2427(2) 0.4742(2) 0.52428(15) 0.0309(9) Uani 1 1 d . . . . .
N6 N 0.6556(2) 0.9743(2) 0.78248(16) 0.0580(11) Uani 1 1 d . . . . .
C34 C 0.2832(2) 0.4132(2) 0.52172(16) 0.0352(9) Uani 1 1 d . . . . .
C16 C 0.3462(2) 0.6735(2) 0.61770(16) 0.0342(9) Uani 1 1 d . . . . .
C17 C 0.3992(2) 0.6784(2) 0.66831(17) 0.0402(10) Uani 1 1 d . . . . .
H17 H 0.383109 0.696322 0.698139 0.048 Uiso 1 1 calc R U . . .
C20 C 0.4461(2) 0.62436(19) 0.58237(17) 0.0337(9) Uani 1 1 d . . . . .
C38 C 0.1633(2) 0.4706(2) 0.51918(16) 0.0383(10) Uani 1 1 d . . . . .
C37 C 0.1269(2) 0.4067(2) 0.50947(16) 0.0403(10) Uani 1 1 d . . . . .
H37 H 0.073134 0.404529 0.505177 0.048 Uiso 1 1 calc R U . . .
C21 C 0.2651(2) 0.6974(2) 0.61004(18) 0.0416(10) Uani 1 1 d . . . . .
H21A H 0.254806 0.737873 0.585871 0.062 Uiso 1 1 calc R U . . .
H21B H 0.258069 0.709642 0.645826 0.062 Uiso 1 1 calc R U . . .
H21C H 0.229343 0.660205 0.593418 0.062 Uiso 1 1 calc R U . . .
C36 C 0.1660(2) 0.3461(2) 0.50578(16) 0.0376(10) Uani 1 1 d . . . . .
C23 C 0.4706(2) 0.5952(2) 0.53542(16) 0.0369(9) Uani 1 1 d . . . . .
H23A H 0.433558 0.560071 0.516599 0.055 Uiso 1 1 calc R U . . .
H23B H 0.521655 0.574203 0.549304 0.055 Uiso 1 1 calc R U . . .
H23C H 0.472710 0.632265 0.509536 0.055 Uiso 1 1 calc R U . . .
C35 C 0.2433(3) 0.3508(2) 0.51206(17) 0.0428(10) Uani 1 1 d . . . . .
H35 H 0.270974 0.309832 0.509727 0.051 Uiso 1 1 calc R U . . .
C19 C 0.4968(2) 0.6301(2) 0.63408(16) 0.0351(9) Uani 1 1 d . . . . .
H19 H 0.548113 0.614325 0.640025 0.042 Uiso 1 1 calc R U . . .
C51 C 0.4777(2) 0.8577(2) 0.67613(17) 0.0413(10) Uani 1 1 d . . . . .
H51A H 0.424250 0.872752 0.672430 0.050 Uiso 1 1 calc R U . . .
H51B H 0.489690 0.818581 0.702346 0.050 Uiso 1 1 calc R U . . .
C50 C 0.4848(2) 0.8349(2) 0.62122(17) 0.0395(10) Uani 1 1 d . . . . .
H50A H 0.447127 0.797793 0.606162 0.047 Uiso 1 1 calc R U . . .
H50B H 0.473961 0.874123 0.595147 0.047 Uiso 1 1 calc R U . . .
C24 C 0.3685(2) 0.8165(2) 0.48288(17) 0.0375(10) Uani 1 1 d . . . . .
C18 C 0.4751(2) 0.6583(2) 0.67783(17) 0.0409(10) Uani 1 1 d . . . . .
C25 C 0.3381(3) 0.8775(2) 0.49729(17) 0.0429(11) Uani 1 1 d . . . . .
C29 C 0.4127(3) 0.8176(2) 0.44607(17) 0.0433(11) Uani 1 1 d . . . . .
C41 C 0.1212(3) 0.5355(2) 0.5262(2) 0.0504(12) Uani 1 1 d . . . . .
H41A H 0.148045 0.557699 0.561054 0.076 Uiso 1 1 calc R U . . .
H41B H 0.068591 0.523794 0.526335 0.076 Uiso 1 1 calc R U . . .
H41C H 0.119447 0.567152 0.495699 0.076 Uiso 1 1 calc R U . . .
C49 C 0.5666(3) 0.7860(2) 0.57599(17) 0.0465(11) Uani 1 1 d . . . . .
H49A H 0.568718 0.825554 0.551700 0.056 Uiso 1 1 calc R U . . .
H49B H 0.521500 0.757224 0.557649 0.056 Uiso 1 1 calc R U . . .
C30 C 0.4432(3) 0.7529(2) 0.42813(18) 0.0495(12) Uani 1 1 d . . . . .
H30A H 0.478503 0.730369 0.460030 0.074 Uiso 1 1 calc R U . . .
H30B H 0.470715 0.764040 0.401047 0.074 Uiso 1 1 calc R U . . .
H30C H 0.400352 0.721617 0.411514 0.074 Uiso 1 1 calc R U . . .
C52 C 0.5185(3) 0.9411(2) 0.74476(17) 0.0463(11) Uani 1 1 d . . . . .
H52A H 0.524532 0.904427 0.772845 0.056 Uiso 1 1 calc R U . . .
H52B H 0.465733 0.960019 0.737045 0.056 Uiso 1 1 calc R U . . .
C27 C 0.4028(3) 0.9426(2) 0.44181(19) 0.0469(11) Uani 1 1 d . . . . .
C31 C 0.2867(3) 0.8751(2) 0.5350(2) 0.0544(12) Uani 1 1 d . . . . .
H31A H 0.241463 0.846646 0.518219 0.082 Uiso 1 1 calc R U . . .
H31B H 0.270274 0.922065 0.540669 0.082 Uiso 1 1 calc R U . . .
H31C H 0.315174 0.855164 0.570398 0.082 Uiso 1 1 calc R U . . .
C28 C 0.4296(3) 0.8818(2) 0.42594(18) 0.0481(11) Uani 1 1 d . . . . .
H28 H 0.460084 0.883086 0.400988 0.058 Uiso 1 1 calc R U . . .
C26 C 0.3562(3) 0.9399(2) 0.47587(19) 0.0471(11) Uani 1 1 d . . . . .
H26 H 0.335469 0.981608 0.485286 0.057 Uiso 1 1 calc R U . . .
C53 C 0.5757(3) 0.9972(3) 0.76622(19) 0.0533(12) Uani 1 1 d . . . . .
H53A H 0.569454 1.033101 0.737511 0.064 Uiso 1 1 calc R U . . .
H53B H 0.564126 1.018712 0.798392 0.064 Uiso 1 1 calc R U . . .
C39 C 0.3676(3) 0.4153(2) 0.5296(2) 0.0531(12) Uani 1 1 d . . . . .
H39A H 0.378007 0.436414 0.497291 0.080 Uiso 1 1 calc R U . . .
H39B H 0.388186 0.368201 0.534305 0.080 Uiso 1 1 calc R U . . .
H39C H 0.392222 0.442672 0.562358 0.080 Uiso 1 1 calc R U . . .
C9 C 0.1400(3) 0.8229(2) 0.3982(2) 0.0555(13) Uani 1 1 d . . . . .
H9A H 0.195135 0.812238 0.409811 0.083 Uiso 1 1 calc R U . . .
H9B H 0.129329 0.860295 0.421078 0.083 Uiso 1 1 calc R U . . .
H9C H 0.124937 0.837462 0.359588 0.083 Uiso 1 1 calc R U . . .
C40 C 0.1232(3) 0.2778(2) 0.4967(2) 0.0515(12) Uani 1 1 d . . . . .
H40A H 0.116404 0.262307 0.458848 0.077 Uiso 1 1 calc R U . . .
H40B H 0.072714 0.283793 0.503123 0.077 Uiso 1 1 calc R U . . .
H40C H 0.152884 0.243308 0.522342 0.077 Uiso 1 1 calc R U . . .
C5 C 0.3041(3) 0.4960(3) 0.27197(18) 0.0516(12) Uani 1 1 d . . . . .
H5A H 0.249861 0.486108 0.253642 0.077 Uiso 1 1 calc R U . . .
H5B H 0.333591 0.452901 0.277484 0.077 Uiso 1 1 calc R U . . .
H5C H 0.324315 0.527426 0.249068 0.077 Uiso 1 1 calc R U . . .
C48 C 0.6394(3) 0.7439(2) 0.5864(2) 0.0500(12) Uani 1 1 d . . . . .
H48A H 0.635761 0.704427 0.610395 0.060 Uiso 1 1 calc R U . . .
H48B H 0.642762 0.724777 0.550927 0.060 Uiso 1 1 calc R U . . .
C7 C 0.1017(3) 0.7264(3) 0.4807(2) 0.0566(13) Uani 1 1 d . . . . .
H7A H 0.065344 0.691279 0.485836 0.085 Uiso 1 1 calc R U . . .
H7B H 0.094697 0.768926 0.499686 0.085 Uiso 1 1 calc R U . . .
H7C H 0.154446 0.709507 0.496007 0.085 Uiso 1 1 calc R U . . .
C6 C 0.2835(3) 0.4674(2) 0.3806(2) 0.0587(14) Uani 1 1 d . . . . .
H6A H 0.282637 0.485302 0.416565 0.088 Uiso 1 1 calc R U . . .
H6B H 0.320279 0.429157 0.385690 0.088 Uiso 1 1 calc R U . . .
H6C H 0.232011 0.450783 0.360662 0.088 Uiso 1 1 calc R U . . .
C22 C 0.5334(3) 0.6646(3) 0.73398(18) 0.0542(12) Uani 1 1 d . . . . .
H22A H 0.560047 0.620447 0.744026 0.081 Uiso 1 1 calc R U . . .
H22B H 0.506878 0.677026 0.761382 0.081 Uiso 1 1 calc R U . . .
H22C H 0.571008 0.700583 0.732750 0.081 Uiso 1 1 calc R U . . .
C47 C 0.7312(3) 0.8236(3) 0.5704(2) 0.0615(14) Uani 1 1 d . . . . .
H47A H 0.684709 0.847634 0.547966 0.074 Uiso 1 1 calc R U . . .
H47B H 0.749319 0.792407 0.545724 0.074 Uiso 1 1 calc R U . . .
C57 C 0.7702(3) 0.7304(3) 0.7809(2) 0.0643(14) Uani 1 1 d . . . . .
H57A H 0.809055 0.693389 0.793064 0.077 Uiso 1 1 calc R U . . .
H57B H 0.718844 0.710564 0.777975 0.077 Uiso 1 1 calc R U . . .
C4 C 0.4160(3) 0.5584(3) 0.3719(2) 0.0569(13) Uani 1 1 d . . . . .
H4A H 0.431235 0.596290 0.351538 0.085 Uiso 1 1 calc R U . . .
H4B H 0.447498 0.517635 0.370681 0.085 Uiso 1 1 calc R U . . .
H4C H 0.423814 0.572444 0.410275 0.085 Uiso 1 1 calc R U . . .
C2 C 0.1780(3) 0.6384(3) 0.2155(2) 0.0669(15) Uani 1 1 d . . . . .
H2A H 0.202166 0.604138 0.197270 0.100 Uiso 1 1 calc R U . . .
H2B H 0.161538 0.678256 0.191188 0.100 Uiso 1 1 calc R U . . .
H2C H 0.133215 0.617789 0.223878 0.100 Uiso 1 1 calc R U . . .
C58 C 0.7655(3) 0.7035(3) 0.6894(2) 0.0630(14) Uani 1 1 d . . . . .
H58A H 0.715370 0.679885 0.683339 0.076 Uiso 1 1 calc R U . . .
H58B H 0.806788 0.668905 0.702865 0.076 Uiso 1 1 calc R U . . .
C59 C 0.7713(3) 0.7333(3) 0.6370(2) 0.0588(13) Uani 1 1 d . . . . .
H59A H 0.821466 0.757155 0.643694 0.071 Uiso 1 1 calc R U . . .
H59B H 0.770329 0.695276 0.610715 0.071 Uiso 1 1 calc R U . . .
C56 C 0.7866(3) 0.7878(3) 0.8217(2) 0.0673(15) Uani 1 1 d . . . . .
H56A H 0.790788 0.769417 0.858831 0.081 Uiso 1 1 calc R U . . .
H56B H 0.836121 0.809988 0.822400 0.081 Uiso 1 1 calc R U . . .
C8 C -0.0184(3) 0.7716(3) 0.3789(2) 0.0667(14) Uani 1 1 d . . . . .
H8A H -0.029679 0.781801 0.339503 0.100 Uiso 1 1 calc R U . . .
H8B H -0.027223 0.813111 0.398404 0.100 Uiso 1 1 calc R U . . .
H8C H -0.052183 0.734439 0.384343 0.100 Uiso 1 1 calc R U . . .
C55 C 0.7435(3) 0.8946(3) 0.8452(2) 0.0730(17) Uani 1 1 d . . . . .
H55A H 0.786905 0.921901 0.839678 0.088 Uiso 1 1 calc R U . . .
H55B H 0.758120 0.877437 0.883545 0.088 Uiso 1 1 calc R U . . .
C44 C 0.7804(3) 1.0348(3) 0.6680(2) 0.0718(17) Uani 1 1 d . . . . .
H44A H 0.816203 1.073899 0.680832 0.086 Uiso 1 1 calc R U . . .
H44B H 0.735337 1.052104 0.639000 0.086 Uiso 1 1 calc R U . . .
C10 C -0.0285(3) 0.5841(3) 0.3801(2) 0.0675(15) Uani 1 1 d . . . . .
H10A H 0.001711 0.559891 0.413058 0.101 Uiso 1 1 calc R U . . .
H10B H -0.067703 0.552914 0.357885 0.101 Uiso 1 1 calc R U . . .
H10C H -0.053595 0.624396 0.390911 0.101 Uiso 1 1 calc R U . . .
C54 C 0.6723(3) 0.9393(3) 0.8348(2) 0.0723(16) Uani 1 1 d . . . . .
H54A H 0.627793 0.910157 0.835713 0.087 Uiso 1 1 calc R U . . .
H54B H 0.679824 0.974039 0.864517 0.087 Uiso 1 1 calc R U . . .
C32 C 0.4254(3) 1.0116(3) 0.4220(2) 0.0713(16) Uani 1 1 d . . . . .
H32A H 0.462497 1.034990 0.452449 0.107 Uiso 1 1 calc R U . . .
H32B H 0.379453 1.040541 0.408706 0.107 Uiso 1 1 calc R U . . .
H32C H 0.448677 1.003705 0.391993 0.107 Uiso 1 1 calc R U . . .
C46 C 0.7936(4) 0.8771(3) 0.5941(2) 0.0728(17) Uani 1 1 d . . . . .
H46A H 0.839418 0.854554 0.618902 0.087 Uiso 1 1 calc R U . . .
H46B H 0.809264 0.900065 0.564021 0.087 Uiso 1 1 calc R U . . .
C3 C 0.3425(3) 0.6819(3) 0.2664(2) 0.0717(16) Uani 1 1 d . . . . .
H3A H 0.373422 0.714156 0.293554 0.107 Uiso 1 1 calc R U . . .
H3B H 0.333572 0.701317 0.229436 0.107 Uiso 1 1 calc R U . . .
H3C H 0.369997 0.637890 0.268650 0.107 Uiso 1 1 calc R U . . .
C12 C -0.0239(3) 0.6478(3) 0.2711(2) 0.0739(16) Uani 1 1 d . . . . .
H12A H -0.052327 0.688434 0.277547 0.111 Uiso 1 1 calc R U . . .
H12B H -0.060299 0.612142 0.252283 0.111 Uiso 1 1 calc R U . . .
H12C H 0.009305 0.660727 0.248128 0.111 Uiso 1 1 calc R U . . .
C1 C 0.2160(4) 0.7533(3) 0.2966(2) 0.0751(17) Uani 1 1 d . . . . .
H1A H 0.163500 0.749787 0.299737 0.113 Uiso 1 1 calc R U . . .
H1B H 0.216898 0.785575 0.266950 0.113 Uiso 1 1 calc R U . . .
H1C H 0.250386 0.770121 0.331332 0.113 Uiso 1 1 calc R U . . .
C45 C 0.8187(3) 0.9813(3) 0.6454(2) 0.0648(15) Uani 1 1 d . . . . .
H45A H 0.862885 0.962563 0.674401 0.078 Uiso 1 1 calc R U . . .
H45B H 0.838040 1.000420 0.615615 0.078 Uiso 1 1 calc R U . . .
C43 C 0.7164(4) 1.0598(3) 0.7340(3) 0.0825(19) Uani 1 1 d . . . . .
H43A H 0.664923 1.068274 0.708148 0.099 Uiso 1 1 calc R U . . .
H43B H 0.745663 1.103671 0.739511 0.099 Uiso 1 1 calc R U . . .
C11 C 0.0834(3) 0.5318(3) 0.3258(3) 0.085(2) Uani 1 1 d . . . . .
H11A H 0.116348 0.541375 0.301900 0.128 Uiso 1 1 calc R U . . .
H11B H 0.043708 0.498287 0.307794 0.128 Uiso 1 1 calc R U . . .
H11C H 0.114669 0.512851 0.360806 0.128 Uiso 1 1 calc R U . . .
C42 C 0.7089(4) 1.0336(3) 0.7872(3) 0.0806(19) Uani 1 1 d . . . . .
H42A H 0.690847 1.071831 0.806323 0.097 Uiso 1 1 calc R U . . .
H42B H 0.760506 1.019639 0.810302 0.097 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O1 1.904(3) . ?
Fe1 O2 1.896(3) . ?
Fe1 N1 1.936(3) . ?
Fe1 N2 1.932(3) . ?
K1 O5 2.769(3) . ?
K1 O6 2.867(3) . ?
K1 O8 2.846(3) . ?
K1 O4 2.827(3) . ?
K1 O3 2.820(3) . ?
K1 O7 2.772(3) . ?
K1 N7 3.006(4) . ?
K1 N6 2.989(4) . ?
Si2 N1 1.730(3) . ?
Si2 C5 1.874(4) . ?
Si2 C6 1.865(5) . ?
Si2 C4 1.859(5) . ?
Si1 N1 1.723(3) . ?
Si1 C2 1.868(5) . ?
Si1 C3 1.856(6) . ?
Si1 C1 1.852(6) . ?
Si3 N2 1.732(4) . ?
Si3 C9 1.874(5) . ?
Si3 C7 1.860(5) . ?
Si3 C8 1.863(5) . ?
Si4 N2 1.726(4) . ?
Si4 C10 1.877(5) . ?
Si4 C12 1.876(6) . ?
Si4 C11 1.861(6) . ?
O1 C13 1.288(4) . ?
O2 C14 1.301(4) . ?
O5 C50 1.402(5) . ?
O5 C49 1.431(5) . ?
O6 C51 1.420(5) . ?
O6 C52 1.403(5) . ?
N3 C13 1.423(5) . ?
N3 C14 1.408(5) . ?
N3 C15 1.451(5) . ?
N5 C14 1.285(5) . ?
N5 C33 1.417(5) . ?
O8 C57 1.408(6) . ?
O8 C58 1.409(6) . ?
O4 C46 1.432(6) . ?
O4 C45 1.458(6) . ?
N4 C13 1.290(5) . ?
N4 C24 1.411(5) . ?
O3 C44 1.418(6) . ?
O3 C43 1.424(7) . ?
O7 C56 1.408(6) . ?
O7 C55 1.450(6) . ?
C15 C16 1.385(5) . ?
C15 C20 1.408(6) . ?
N7 C48 1.462(6) . ?
N7 C47 1.459(6) . ?
N7 C59 1.456(6) . ?
C33 C34 1.401(6) . ?
C33 C38 1.409(5) . ?
N6 C53 1.457(6) . ?
N6 C54 1.443(7) . ?
N6 C42 1.485(7) . ?
C34 C35 1.394(6) . ?
C34 C39 1.486(6) . ?
C16 C17 1.371(6) . ?
C16 C21 1.500(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.383(6) . ?
C20 C23 1.493(5) . ?
C20 C19 1.375(6) . ?
C38 C37 1.391(6) . ?
C38 C41 1.505(6) . ?
C37 H37 0.9500 . ?
C37 C36 1.388(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C36 C35 1.367(6) . ?
C36 C40 1.515(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C35 H35 0.9500 . ?
C19 H19 0.9500 . ?
C19 C18 1.388(6) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C50 1.500(6) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C24 C25 1.395(6) . ?
C24 C29 1.391(6) . ?
C18 C22 1.519(6) . ?
C25 C31 1.510(7) . ?
C25 C26 1.401(6) . ?
C29 C30 1.491(6) . ?
C29 C28 1.410(6) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C48 1.508(7) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.493(6) . ?
C27 C28 1.377(7) . ?
C27 C26 1.368(7) . ?
C27 C32 1.525(6) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C28 H28 0.9500 . ?
C26 H26 0.9500 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C46 1.526(7) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C56 1.491(8) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.480(7) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C54 1.513(8) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.451(8) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C42 1.482(9) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?

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
O1 Fe1 N1 109.74(13) . . ?
O1 Fe1 N2 109.04(13) . . ?
O2 Fe1 O1 89.18(11) . . ?
O2 Fe1 N1 113.78(13) . . ?
O2 Fe1 N2 109.49(13) . . ?
N2 Fe1 N1 120.96(14) . . ?
O5 K1 O6 59.53(8) . . ?
O5 K1 O8 94.43(9) . . ?
O5 K1 O4 101.57(9) . . ?
O5 K1 O3 140.31(10) . . ?
O5 K1 O7 117.13(10) . . ?
O5 K1 N7 60.46(9) . . ?
O5 K1 N6 119.02(10) . . ?
O6 K1 N7 119.43(9) . . ?
O6 K1 N6 59.98(10) . . ?
O8 K1 O6 132.28(9) . . ?
O8 K1 N7 59.60(10) . . ?
O8 K1 N6 121.09(11) . . ?
O4 K1 O6 125.92(9) . . ?
O4 K1 O8 96.38(10) . . ?
O4 K1 N7 60.66(10) . . ?
O4 K1 N6 119.23(12) . . ?
O3 K1 O6 101.91(10) . . ?
O3 K1 O8 120.18(10) . . ?
O3 K1 O4 58.87(10) . . ?
O3 K1 N7 118.96(11) . . ?
O3 K1 N6 61.05(12) . . ?
O7 K1 O6 94.66(9) . . ?
O7 K1 O8 60.31(10) . . ?
O7 K1 O4 134.95(11) . . ?
O7 K1 O3 97.89(11) . . ?
O7 K1 N7 119.25(11) . . ?
O7 K1 N6 61.39(11) . . ?
N6 K1 N7 179.27(12) . . ?
N1 Si2 C5 112.32(19) . . ?
N1 Si2 C6 112.9(2) . . ?
N1 Si2 C4 110.9(2) . . ?
C6 Si2 C5 103.4(2) . . ?
C4 Si2 C5 107.7(2) . . ?
C4 Si2 C6 109.3(2) . . ?
N1 Si1 C2 113.1(2) . . ?
N1 Si1 C3 112.4(2) . . ?
N1 Si1 C1 111.0(2) . . ?
C3 Si1 C2 108.0(3) . . ?
C1 Si1 C2 106.2(3) . . ?
C1 Si1 C3 105.7(3) . . ?
N2 Si3 C9 113.7(2) . . ?
N2 Si3 C7 110.2(2) . . ?
N2 Si3 C8 112.8(2) . . ?
C7 Si3 C9 108.4(2) . . ?
C7 Si3 C8 107.4(2) . . ?
C8 Si3 C9 104.0(2) . . ?
N2 Si4 C10 113.2(2) . . ?
N2 Si4 C12 112.2(2) . . ?
N2 Si4 C11 110.4(2) . . ?
C10 Si4 C12 108.6(3) . . ?
C11 Si4 C10 103.4(3) . . ?
C11 Si4 C12 108.6(3) . . ?
C13 O1 Fe1 131.9(2) . . ?
C14 O2 Fe1 132.8(2) . . ?
C50 O5 K1 119.8(2) . . ?
C50 O5 C49 109.7(3) . . ?
C49 O5 K1 118.8(2) . . ?
C51 O6 K1 111.4(2) . . ?
C52 O6 K1 117.1(2) . . ?
C52 O6 C51 111.6(3) . . ?
C13 N3 C15 115.3(3) . . ?
C14 N3 C13 127.1(3) . . ?
C14 N3 C15 117.5(3) . . ?
C14 N5 C33 118.7(3) . . ?
C57 O8 K1 112.8(3) . . ?
C58 O8 K1 118.0(3) . . ?
C58 O8 C57 113.3(4) . . ?
C46 O4 K1 118.2(3) . . ?
C46 O4 C45 110.4(4) . . ?
C45 O4 K1 115.0(3) . . ?
Si2 N1 Fe1 123.24(18) . . ?
Si1 N1 Fe1 116.25(18) . . ?
Si1 N1 Si2 119.9(2) . . ?
C13 N4 C24 120.5(3) . . ?
C44 O3 K1 117.2(3) . . ?
C44 O3 C43 110.8(5) . . ?
C43 O3 K1 114.1(3) . . ?
Si3 N2 Fe1 118.68(19) . . ?
Si4 N2 Fe1 115.92(19) . . ?
Si4 N2 Si3 123.2(2) . . ?
C56 O7 K1 115.7(3) . . ?
C56 O7 C55 110.3(4) . . ?
C55 O7 K1 112.9(3) . . ?
O1 C13 N3 119.9(3) . . ?
O1 C13 N4 124.5(4) . . ?
N4 C13 N3 115.6(3) . . ?
O2 C14 N3 119.0(3) . . ?
N5 C14 O2 124.6(3) . . ?
N5 C14 N3 116.5(3) . . ?
C16 C15 N3 119.8(3) . . ?
C16 C15 C20 120.9(4) . . ?
C20 C15 N3 119.3(3) . . ?
C48 N7 K1 109.5(2) . . ?
C47 N7 K1 108.1(3) . . ?
C47 N7 C48 109.5(4) . . ?
C59 N7 K1 110.0(3) . . ?
C59 N7 C48 109.3(4) . . ?
C59 N7 C47 110.4(4) . . ?
C34 C33 N5 118.7(3) . . ?
C34 C33 C38 119.2(3) . . ?
C38 C33 N5 121.6(4) . . ?
C53 N6 K1 110.1(2) . . ?
C53 N6 C42 111.1(4) . . ?
C54 N6 K1 109.4(3) . . ?
C54 N6 C53 109.6(4) . . ?
C54 N6 C42 109.1(4) . . ?
C42 N6 K1 107.5(3) . . ?
C33 C34 C39 120.2(4) . . ?
C35 C34 C33 119.1(4) . . ?
C35 C34 C39 120.7(4) . . ?
C15 C16 C21 121.6(4) . . ?
C17 C16 C15 118.3(4) . . ?
C17 C16 C21 120.1(4) . . ?
C16 C17 H17 118.6 . . ?
C16 C17 C18 122.9(4) . . ?
C18 C17 H17 118.6 . . ?
C15 C20 C23 120.3(4) . . ?
C19 C20 C15 118.3(4) . . ?
C19 C20 C23 121.4(4) . . ?
C33 C38 C41 119.1(4) . . ?
C37 C38 C33 118.7(4) . . ?
C37 C38 C41 122.2(4) . . ?
C38 C37 H37 118.7 . . ?
C36 C37 C38 122.7(4) . . ?
C36 C37 H37 118.7 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C37 C36 C40 120.0(4) . . ?
C35 C36 C37 117.4(4) . . ?
C35 C36 C40 122.6(4) . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C34 C35 H35 118.6 . . ?
C36 C35 C34 122.8(4) . . ?
C36 C35 H35 118.6 . . ?
C20 C19 H19 119.0 . . ?
C20 C19 C18 122.0(4) . . ?
C18 C19 H19 119.0 . . ?
O6 C51 H51A 109.7 . . ?
O6 C51 H51B 109.7 . . ?
O6 C51 C50 109.8(3) . . ?
H51A C51 H51B 108.2 . . ?
C50 C51 H51A 109.7 . . ?
C50 C51 H51B 109.7 . . ?
O5 C50 C51 109.0(3) . . ?
O5 C50 H50A 109.9 . . ?
O5 C50 H50B 109.9 . . ?
C51 C50 H50A 109.9 . . ?
C51 C50 H50B 109.9 . . ?
H50A C50 H50B 108.3 . . ?
C25 C24 N4 118.1(4) . . ?
C29 C24 N4 121.0(4) . . ?
C29 C24 C25 120.4(4) . . ?
C17 C18 C19 117.5(4) . . ?
C17 C18 C22 122.3(4) . . ?
C19 C18 C22 120.1(4) . . ?
C24 C25 C31 119.9(4) . . ?
C24 C25 C26 118.4(4) . . ?
C26 C25 C31 121.6(4) . . ?
C24 C29 C30 121.6(4) . . ?
C24 C29 C28 118.8(4) . . ?
C28 C29 C30 119.6(4) . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O5 C49 H49A 110.0 . . ?
O5 C49 H49B 110.0 . . ?
O5 C49 C48 108.5(3) . . ?
H49A C49 H49B 108.4 . . ?
C48 C49 H49A 110.0 . . ?
C48 C49 H49B 110.0 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O6 C52 H52A 109.6 . . ?
O6 C52 H52B 109.6 . . ?
O6 C52 C53 110.2(4) . . ?
H52A C52 H52B 108.1 . . ?
C53 C52 H52A 109.6 . . ?
C53 C52 H52B 109.6 . . ?
C28 C27 C32 120.2(5) . . ?
C26 C27 C28 118.9(4) . . ?
C26 C27 C32 120.9(5) . . ?
C25 C31 H31A 109.5 . . ?
C25 C31 H31B 109.5 . . ?
C25 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C28 H28 119.4 . . ?
C27 C28 C29 121.2(4) . . ?
C27 C28 H28 119.4 . . ?
C25 C26 H26 118.9 . . ?
C27 C26 C25 122.1(4) . . ?
C27 C26 H26 118.9 . . ?
N6 C53 C52 114.5(4) . . ?
N6 C53 H53A 108.6 . . ?
N6 C53 H53B 108.6 . . ?
C52 C53 H53A 108.6 . . ?
C52 C53 H53B 108.6 . . ?
H53A C53 H53B 107.6 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si3 C9 H9A 109.5 . . ?
Si3 C9 H9B 109.5 . . ?
Si3 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C36 C40 H40A 109.5 . . ?
C36 C40 H40B 109.5 . . ?
C36 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
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 . . ?
N7 C48 C49 114.7(4) . . ?
N7 C48 H48A 108.6 . . ?
N7 C48 H48B 108.6 . . ?
C49 C48 H48A 108.6 . . ?
C49 C48 H48B 108.6 . . ?
H48A C48 H48B 107.6 . . ?
Si3 C7 H7A 109.5 . . ?
Si3 C7 H7B 109.5 . . ?
Si3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
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 . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N7 C47 H47A 108.7 . . ?
N7 C47 H47B 108.7 . . ?
N7 C47 C46 114.1(4) . . ?
H47A C47 H47B 107.6 . . ?
C46 C47 H47A 108.7 . . ?
C46 C47 H47B 108.7 . . ?
O8 C57 H57A 109.8 . . ?
O8 C57 H57B 109.8 . . ?
O8 C57 C56 109.4(5) . . ?
H57A C57 H57B 108.3 . . ?
C56 C57 H57A 109.8 . . ?
C56 C57 H57B 109.8 . . ?
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 . . ?
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 . . ?
O8 C58 H58A 109.6 . . ?
O8 C58 H58B 109.6 . . ?
O8 C58 C59 110.5(4) . . ?
H58A C58 H58B 108.1 . . ?
C59 C58 H58A 109.6 . . ?
C59 C58 H58B 109.6 . . ?
N7 C59 C58 113.9(4) . . ?
N7 C59 H59A 108.8 . . ?
N7 C59 H59B 108.8 . . ?
C58 C59 H59A 108.8 . . ?
C58 C59 H59B 108.8 . . ?
H59A C59 H59B 107.7 . . ?
O7 C56 C57 109.6(4) . . ?
O7 C56 H56A 109.7 . . ?
O7 C56 H56B 109.7 . . ?
C57 C56 H56A 109.7 . . ?
C57 C56 H56B 109.7 . . ?
H56A C56 H56B 108.2 . . ?
Si3 C8 H8A 109.5 . . ?
Si3 C8 H8B 109.5 . . ?
Si3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O7 C55 H55A 110.0 . . ?
O7 C55 H55B 110.0 . . ?
O7 C55 C54 108.6(4) . . ?
H55A C55 H55B 108.4 . . ?
C54 C55 H55A 110.0 . . ?
C54 C55 H55B 110.0 . . ?
O3 C44 H44A 109.6 . . ?
O3 C44 H44B 109.6 . . ?
O3 C44 C45 110.3(5) . . ?
H44A C44 H44B 108.1 . . ?
C45 C44 H44A 109.6 . . ?
C45 C44 H44B 109.6 . . ?
Si4 C10 H10A 109.5 . . ?
Si4 C10 H10B 109.5 . . ?
Si4 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N6 C54 C55 112.1(4) . . ?
N6 C54 H54A 109.2 . . ?
N6 C54 H54B 109.2 . . ?
C55 C54 H54A 109.2 . . ?
C55 C54 H54B 109.2 . . ?
H54A C54 H54B 107.9 . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O4 C46 C47 107.9(4) . . ?
O4 C46 H46A 110.1 . . ?
O4 C46 H46B 110.1 . . ?
C47 C46 H46A 110.1 . . ?
C47 C46 H46B 110.1 . . ?
H46A C46 H46B 108.4 . . ?
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 . . ?
Si4 C12 H12A 109.5 . . ?
Si4 C12 H12B 109.5 . . ?
Si4 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
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 . . ?
O4 C45 H45A 110.2 . . ?
O4 C45 H45B 110.2 . . ?
C44 C45 O4 107.7(4) . . ?
C44 C45 H45A 110.2 . . ?
C44 C45 H45B 110.2 . . ?
H45A C45 H45B 108.5 . . ?
O3 C43 H43A 110.3 . . ?
O3 C43 H43B 110.3 . . ?
O3 C43 C42 107.1(5) . . ?
H43A C43 H43B 108.5 . . ?
C42 C43 H43A 110.3 . . ?
C42 C43 H43B 110.3 . . ?
Si4 C11 H11A 109.5 . . ?
Si4 C11 H11B 109.5 . . ?
Si4 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N6 C42 H42A 108.6 . . ?
N6 C42 H42B 108.6 . . ?
C43 C42 N6 114.6(4) . . ?
C43 C42 H42A 108.6 . . ?
C43 C42 H42B 108.6 . . ?
H42A C42 H42B 107.6 . . ?

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 O1 C13 N3 -4.0(5) . . . . ?
Fe1 O1 C13 N4 176.7(3) . . . . ?
Fe1 O2 C14 N3 3.7(5) . . . . ?
Fe1 O2 C14 N5 -176.2(3) . . . . ?
K1 O5 C50 C51 -39.6(4) . . . . ?
K1 O5 C49 C48 51.4(4) . . . . ?
K1 O6 C51 C50 -53.6(4) . . . . ?
K1 O6 C52 C53 47.5(4) . . . . ?
K1 O8 C57 C56 -49.0(4) . . . . ?
K1 O8 C58 C59 47.3(5) . . . . ?
K1 O4 C46 C47 47.2(5) . . . . ?
K1 O4 C45 C44 -51.3(5) . . . . ?
K1 O3 C44 C45 -44.8(5) . . . . ?
K1 O3 C43 C42 57.7(5) . . . . ?
K1 O7 C56 C57 -48.0(5) . . . . ?
K1 O7 C55 C54 59.1(5) . . . . ?
K1 N7 C48 C49 39.8(4) . . . . ?
K1 N7 C47 C46 48.2(5) . . . . ?
K1 N7 C59 C58 44.2(5) . . . . ?
K1 N6 C53 C52 44.0(5) . . . . ?
K1 N6 C54 C55 40.4(5) . . . . ?
K1 N6 C42 C43 42.2(6) . . . . ?
O1 Fe1 O2 C14 -4.5(3) . . . . ?
O5 C49 C48 N7 -61.4(5) . . . . ?
O6 C51 C50 O5 62.3(4) . . . . ?
O6 C52 C53 N6 -63.1(5) . . . . ?
N3 C15 C16 C17 -175.8(3) . . . . ?
N3 C15 C16 C21 2.9(6) . . . . ?
N3 C15 C20 C23 -3.0(5) . . . . ?
N3 C15 C20 C19 176.2(3) . . . . ?
N5 C33 C34 C35 174.7(3) . . . . ?
N5 C33 C34 C39 -5.0(5) . . . . ?
N5 C33 C38 C37 -174.6(3) . . . . ?
N5 C33 C38 C41 3.5(6) . . . . ?
O8 C57 C56 O7 65.5(6) . . . . ?
O8 C58 C59 N7 -62.8(5) . . . . ?
N1 Fe1 O2 C14 106.7(3) . . . . ?
N4 C24 C25 C31 -11.0(6) . . . . ?
N4 C24 C25 C26 169.4(4) . . . . ?
N4 C24 C29 C30 10.5(6) . . . . ?
N4 C24 C29 C28 -168.7(4) . . . . ?
O3 C44 C45 O4 62.8(5) . . . . ?
O3 C43 C42 N6 -69.3(6) . . . . ?
N2 Fe1 O2 C14 -114.5(3) . . . . ?
O7 C55 C54 N6 -68.7(6) . . . . ?
C13 N3 C14 O2 -1.2(5) . . . . ?
C13 N3 C14 N5 178.7(3) . . . . ?
C13 N3 C15 C16 90.5(4) . . . . ?
C13 N3 C15 C20 -87.7(4) . . . . ?
C13 N4 C24 C25 112.1(4) . . . . ?
C13 N4 C24 C29 -75.7(5) . . . . ?
C14 N3 C13 O1 1.4(5) . . . . ?
C14 N3 C13 N4 -179.2(3) . . . . ?
C14 N3 C15 C16 -94.2(4) . . . . ?
C14 N3 C15 C20 87.6(4) . . . . ?
C14 N5 C33 C34 114.1(4) . . . . ?
C14 N5 C33 C38 -73.9(5) . . . . ?
C15 N3 C13 O1 176.2(3) . . . . ?
C15 N3 C13 N4 -4.5(5) . . . . ?
C15 N3 C14 O2 -175.9(3) . . . . ?
C15 N3 C14 N5 4.1(5) . . . . ?
C15 C16 C17 C18 -0.3(6) . . . . ?
C15 C20 C19 C18 -0.4(6) . . . . ?
N7 C47 C46 O4 -65.8(6) . . . . ?
C33 N5 C14 O2 -1.4(6) . . . . ?
C33 N5 C14 N3 178.7(3) . . . . ?
C33 C34 C35 C36 -1.1(6) . . . . ?
C33 C38 C37 C36 1.5(6) . . . . ?
C34 C33 C38 C37 -2.6(6) . . . . ?
C34 C33 C38 C41 175.4(4) . . . . ?
C16 C15 C20 C23 178.8(4) . . . . ?
C16 C15 C20 C19 -2.0(6) . . . . ?
C16 C17 C18 C19 -2.0(6) . . . . ?
C16 C17 C18 C22 179.3(4) . . . . ?
C20 C15 C16 C17 2.3(6) . . . . ?
C20 C15 C16 C21 -179.0(4) . . . . ?
C20 C19 C18 C17 2.4(6) . . . . ?
C20 C19 C18 C22 -179.0(4) . . . . ?
C38 C33 C34 C35 2.5(6) . . . . ?
C38 C33 C34 C39 -177.1(4) . . . . ?
C38 C37 C36 C35 -0.1(6) . . . . ?
C38 C37 C36 C40 178.3(4) . . . . ?
C37 C36 C35 C34 -0.1(6) . . . . ?
C21 C16 C17 C18 -179.0(4) . . . . ?
C23 C20 C19 C18 178.8(4) . . . . ?
C51 O6 C52 C53 177.6(4) . . . . ?
C50 O5 C49 C48 -165.5(3) . . . . ?
C24 N4 C13 O1 -3.0(6) . . . . ?
C24 N4 C13 N3 177.6(3) . . . . ?
C24 C25 C26 C27 -0.4(6) . . . . ?
C24 C29 C28 C27 -0.4(6) . . . . ?
C25 C24 C29 C30 -177.4(4) . . . . ?
C25 C24 C29 C28 3.3(6) . . . . ?
C29 C24 C25 C31 176.8(4) . . . . ?
C29 C24 C25 C26 -2.9(6) . . . . ?
C41 C38 C37 C36 -176.6(4) . . . . ?
C49 O5 C50 C51 177.8(3) . . . . ?
C30 C29 C28 C27 -179.7(4) . . . . ?
C52 O6 C51 C50 173.4(3) . . . . ?
C31 C25 C26 C27 179.9(4) . . . . ?
C28 C27 C26 C25 3.3(7) . . . . ?
C26 C27 C28 C29 -2.8(7) . . . . ?
C53 N6 C54 C55 161.2(5) . . . . ?
C53 N6 C42 C43 -78.3(6) . . . . ?
C39 C34 C35 C36 178.5(4) . . . . ?
C9 Si3 N2 Fe1 56.6(3) . . . . ?
C9 Si3 N2 Si4 -141.1(3) . . . . ?
C40 C36 C35 C34 -178.4(4) . . . . ?
C5 Si2 N1 Fe1 149.1(2) . . . . ?
C5 Si2 N1 Si1 -39.8(3) . . . . ?
C48 N7 C47 C46 167.4(4) . . . . ?
C48 N7 C59 C58 -76.0(5) . . . . ?
C7 Si3 N2 Fe1 -65.4(3) . . . . ?
C7 Si3 N2 Si4 97.0(3) . . . . ?
C6 Si2 N1 Fe1 32.7(3) . . . . ?
C6 Si2 N1 Si1 -156.2(2) . . . . ?
C47 N7 C48 C49 -78.5(5) . . . . ?
C47 N7 C59 C58 163.4(4) . . . . ?
C57 O8 C58 C59 -177.8(4) . . . . ?
C4 Si2 N1 Fe1 -90.3(3) . . . . ?
C4 Si2 N1 Si1 80.7(3) . . . . ?
C2 Si1 N1 Fe1 -107.2(3) . . . . ?
C2 Si1 N1 Si2 81.1(3) . . . . ?
C58 O8 C57 C56 173.7(4) . . . . ?
C59 N7 C48 C49 160.4(4) . . . . ?
C59 N7 C47 C46 -72.2(6) . . . . ?
C56 O7 C55 C54 -169.8(5) . . . . ?
C8 Si3 N2 Fe1 174.7(2) . . . . ?
C8 Si3 N2 Si4 -23.0(3) . . . . ?
C55 O7 C56 C57 -177.6(5) . . . . ?
C44 O3 C43 C42 -167.4(4) . . . . ?
C10 Si4 N2 Fe1 114.0(3) . . . . ?
C10 Si4 N2 Si3 -48.8(3) . . . . ?
C54 N6 C53 C52 -76.4(5) . . . . ?
C54 N6 C42 C43 160.7(5) . . . . ?
C32 C27 C28 C29 176.7(4) . . . . ?
C32 C27 C26 C25 -176.2(4) . . . . ?
C46 O4 C45 C44 171.8(5) . . . . ?
C3 Si1 N1 Fe1 130.2(3) . . . . ?
C3 Si1 N1 Si2 -41.5(3) . . . . ?
C12 Si4 N2 Fe1 -122.7(3) . . . . ?
C12 Si4 N2 Si3 74.5(3) . . . . ?
C1 Si1 N1 Fe1 12.0(3) . . . . ?
C1 Si1 N1 Si2 -159.7(3) . . . . ?
C45 O4 C46 C47 -177.4(4) . . . . ?
C43 O3 C44 C45 -178.2(4) . . . . ?
C11 Si4 N2 Fe1 -1.3(3) . . . . ?
C11 Si4 N2 Si3 -164.1(3) . . . . ?
C42 N6 C53 C52 163.0(4) . . . . ?
C42 N6 C54 C55 -77.0(6) . . . . ?

_smtbx_masks_special_details     ?
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 -0.051 0.833 2478.8 492.3 '4 THF,8 Et2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2421692'
loop_
_audit_author_name
_audit_author_address
'Andres David Gonzalez Gomez'
;Philipps University Marburg
Germany
;
_audit_update_record             
;
2025-02-05 deposited with the CCDC.	2025-10-15 downloaded from the CCDC.
;
_audit_creation_date             2025-02-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.6097(5)
_cell_length_b                   13.1708(6)
_cell_length_c                   17.6115(7)
_cell_angle_alpha                110.3910(10)
_cell_angle_beta                 93.9520(10)
_cell_angle_gamma                93.3220(10)
_cell_volume                     2724.6(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9964
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      28.68
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   0.911
_shelx_estimated_absorpt_T_min   0.789
_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_absorpt_special_details   ?
_exptl_crystal_colour            'dark green'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1002
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.515
_exptl_crystal_size_mid          0.272
_exptl_crystal_size_min          0.196
_exptl_special_details           ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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
_diffrn_ambient_temperature      100.00
_diffrn_detector                 ?
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_measurement_specimen_support ?
_diffrn_radiation_monochromator  ?
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           ?
_diffrn_source_type              ?
_diffrn_source_voltage           ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12827
_reflns_number_total             14072
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_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)'
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0294
_refine_ls_restrained_S_all      1.033
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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) . . . . ?

_smtbx_masks_special_details     ?
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'

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 2421694'
loop_
_audit_author_name
_audit_author_address
'Andres David Gonzalez Gomez'
;Philipps University Marburg
Germany
;
_audit_update_record             
;
2025-02-05 deposited with the CCDC.	2025-10-15 downloaded from the CCDC.
;
_audit_creation_date             2025-02-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H48 Fe N3 Si4, C18 H36 K N2 O6, 1[C5H12]'
_chemical_formula_sum            'C44 H96 Fe K N5 O6 Si4'
_chemical_formula_weight         998.56
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.6019(5)
_cell_length_b                   13.1359(4)
_cell_length_c                   17.7179(7)
_cell_angle_alpha                110.5080(10)
_cell_angle_beta                 93.3680(10)
_cell_angle_gamma                93.3290(10)
_cell_volume                     2732.63(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9365
_cell_measurement_temperature    111.00
_cell_measurement_theta_max      29.54
_cell_measurement_theta_min      2.96
_shelx_estimated_absorpt_T_max   0.922
_shelx_estimated_absorpt_T_min   0.818
_exptl_absorpt_coefficient_mu    0.486
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.7081
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1076 before and 0.0399 after correction.
The Ratio of minimum to maximum transmission is 0.9493.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light green'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.432
_exptl_crystal_size_mid          0.267
_exptl_crystal_size_min          0.17
_exptl_special_details           ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            87900
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.568
_diffrn_reflns_theta_min         2.120
_diffrn_ambient_temperature      111.00
_diffrn_detector                 ?
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_measurement_specimen_support ?
_diffrn_radiation_monochromator  ?
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           ?
_diffrn_source_type              ?
_diffrn_source_voltage           ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13652
_reflns_number_total             15244
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_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)'
_refine_diff_density_max         0.879
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     614
_refine_ls_number_reflns         15244
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0324
_refine_ls_restrained_S_all      1.014
_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)+(0.0328P)²+1.5498P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0783
_refine_ls_wR_factor_ref         0.0822
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(C46) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C41)
\\sim Ueq, Uanis(C42) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C42) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C40)
\\sim Ueq, Uanis(C41) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.002
2. Others
 Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=Sof(C41)=Sof(C43)=Sof(H43A)=Sof(H43B)=
 Sof(H43C)=Sof(C42)=Sof(H42)=Sof(C47)=Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=
 Sof(C40)=Sof(C44)=Sof(C46)=Sof(H46)=Sof(N6)=Sof(H6)=1-FVAR(1)
 Sof(N3)=Sof(H3)=Sof(C13)=Sof(C14)=Sof(C18)=Sof(C17)=Sof(H17)=Sof(C15)=
 Sof(H15)=Sof(C16)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C19)=Sof(H19A)=
 Sof(H19B)=Sof(H19C)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C36(H36A,H36B), C37(H37A,H37B), C33(H33A,H33B), C32(H32A,
 H32B), C23(H23A,H23B), C35(H35A,H35B), C24(H24A,H24B), C31(H31A,H31B),
 C34(H34A,H34B), C25(H25A,H25B), C30(H30A,H30B), C26(H26A,H26B), C38(H38A,H38B),
  C28(H28A,H28B), C27(H27A,H27B), C39(H39A,H39B), C29(H29A,H29B)
3.b Aromatic/amide H refined with riding coordinates:
 N3(H3), C17(H17), C15(H15), C42(H42), C46(H46), N6(H6)
3.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C11(H11A,H11B,H11C), C9(H9A,H9B,H9C),
 C5(H5A,H5B,H5C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C1(H1A,H1B,H1C), C10(H10A,
 H10B,H10C), C21(H21A,H21B,H21C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C19(H19A,
 H19B,H19C), C12(H12A,H12B,H12C), C20(H20A,H20B,H20C), C48(H48A,H48B,H48C),
 C43(H43A,H43B,H43C), C45(H45A,H45B,H45C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.50978(2) 0.36735(2) 0.23291(2) 0.01803(4) Uani 1 1 d . . . . .
K1 K 0.15663(2) 0.83256(2) 0.24313(2) 0.02279(6) Uani 1 1 d . . . . .
Si4 Si 0.36114(3) 0.18844(3) 0.10182(2) 0.02110(7) Uani 1 1 d . . . . .
Si3 Si 0.27015(3) 0.40165(3) 0.19800(2) 0.02032(7) Uani 1 1 d . . . . .
Si2 Si 0.54665(3) 0.26177(3) 0.36536(2) 0.02372(7) Uani 1 1 d . . . . .
Si1 Si 0.72035(3) 0.26043(3) 0.25492(2) 0.02392(7) Uani 1 1 d . . . . .
O1 O 0.30263(7) 0.75108(7) 0.13064(6) 0.02547(18) Uani 1 1 d . . . . .
O5 O 0.07807(7) 0.98756(8) 0.17870(6) 0.0289(2) Uani 1 1 d . . . . .
O2 O 0.37288(7) 0.85015(8) 0.29525(6) 0.02797(19) Uani 1 1 d . . . . .
O6 O 0.10442(8) 1.04039(8) 0.34877(7) 0.0342(2) Uani 1 1 d . . . . .
N1 N 0.59807(8) 0.29269(8) 0.28834(6) 0.02038(18) Uani 1 1 d . . . . .
O4 O -0.01388(8) 0.67409(9) 0.17816(8) 0.0379(2) Uani 1 1 d . . . . .
O3 O 0.07823(8) 0.70989(9) 0.33515(7) 0.0389(2) Uani 1 1 d . . . . .
N2 N 0.36571(8) 0.31187(8) 0.17788(6) 0.02186(19) Uani 1 1 d . . . . .
N5 N 0.08517(9) 0.76406(9) 0.06766(7) 0.0298(2) Uani 1 1 d . . . . .
N3 N 0.55282(10) 0.48906(10) 0.19851(7) 0.0239(3) Uani 0.8762(18) 1 d . . P A 2
H3 H 0.518032 0.478591 0.151516 0.029 Uiso 0.8762(18) 1 calc R U P A 2
N4 N 0.22544(12) 0.90505(11) 0.41984(7) 0.0380(3) Uani 1 1 d . . . . .
C13 C 0.61715(10) 0.58464(11) 0.22057(11) 0.0181(3) Uani 0.8762(18) 1 d . . P A
2
C22 C 0.41129(10) 0.78915(12) 0.15768(9) 0.0294(3) Uani 1 1 d . . . . .
H22A H 0.423788 0.866052 0.161690 0.035 Uiso 1 1 calc R U . . .
H22B H 0.458466 0.744975 0.118408 0.035 Uiso 1 1 calc R U . . .
C36 C 0.02822(10) 1.07371(10) 0.23440(10) 0.0307(3) Uani 1 1 d . . . . .
H36A H -0.041934 1.045698 0.244819 0.037 Uiso 1 1 calc R U . . .
H36B H 0.016446 1.131240 0.211429 0.037 Uiso 1 1 calc R U . . .
C37 C 0.09810(11) 1.12018(11) 0.31162(10) 0.0325(3) Uani 1 1 d . . . . .
H37A H 0.170313 1.142046 0.300483 0.039 Uiso 1 1 calc R U . . .
H37B H 0.068355 1.185731 0.348433 0.039 Uiso 1 1 calc R U . . .
C14 C 0.64790(13) 0.62961(15) 0.16227(9) 0.0220(3) Uani 0.8762(18) 1 d . . P A
2
C33 C 0.27855(12) 0.74239(11) 0.04922(8) 0.0311(3) Uani 1 1 d . . . . .
H33A H 0.327360 0.694439 0.013944 0.037 Uiso 1 1 calc R U . . .
H33B H 0.288290 0.815278 0.044656 0.037 Uiso 1 1 calc R U . . .
C32 C 0.16450(13) 0.69549(12) 0.02278(9) 0.0351(3) Uani 1 1 d . . . . .
H32A H 0.150201 0.683474 -0.035378 0.042 Uiso 1 1 calc R U . . .
H32B H 0.155874 0.623536 0.029022 0.042 Uiso 1 1 calc R U . . .
C7 C 0.30344(11) 0.52007(10) 0.29477(9) 0.0307(3) Uani 1 1 d . . . . .
H7A H 0.312121 0.493392 0.339765 0.046 Uiso 1 1 calc R U . . .
H7B H 0.245626 0.568694 0.303823 0.046 Uiso 1 1 calc R U . . .
H7C H 0.369981 0.560102 0.291356 0.046 Uiso 1 1 calc R U . . .
C8 C 0.13668(11) 0.33717(12) 0.20871(10) 0.0334(3) Uani 1 1 d . . . . .
H8A H 0.105168 0.288881 0.155351 0.050 Uiso 1 1 calc R U . . .
H8B H 0.089113 0.394379 0.232292 0.050 Uiso 1 1 calc R U . . .
H8C H 0.146515 0.294796 0.244054 0.050 Uiso 1 1 calc R U . . .
C11 C 0.38677(13) 0.07620(11) 0.14011(9) 0.0338(3) Uani 1 1 d . . . . .
H11A H 0.454617 0.094149 0.173766 0.051 Uiso 1 1 calc R U . . .
H11B H 0.390288 0.008161 0.094287 0.051 Uiso 1 1 calc R U . . .
H11C H 0.328878 0.067236 0.172436 0.051 Uiso 1 1 calc R U . . .
C23 C 0.43636(10) 0.78036(11) 0.23852(9) 0.0292(3) Uani 1 1 d . . . . .
H23A H 0.420968 0.704040 0.235124 0.035 Uiso 1 1 calc R U . . .
H23B H 0.512953 0.801908 0.256112 0.035 Uiso 1 1 calc R U . . .
C9 C 0.24810(11) 0.46406(11) 0.11839(9) 0.0309(3) Uani 1 1 d . . . . .
H9A H 0.314479 0.503768 0.114268 0.046 Uiso 1 1 calc R U . . .
H9B H 0.192168 0.514606 0.133180 0.046 Uiso 1 1 calc R U . . .
H9C H 0.226143 0.406370 0.066210 0.046 Uiso 1 1 calc R U . . .
C18 C 0.65200(11) 0.64353(14) 0.30255(10) 0.0193(3) Uani 0.8762(18) 1 d . . P A
2
C5 C 0.82140(11) 0.25724(16) 0.33629(9) 0.0419(4) Uani 1 1 d . . . . .
H5A H 0.826473 0.327089 0.381534 0.063 Uiso 1 1 calc R U . . .
H5B H 0.891107 0.244744 0.314463 0.063 Uiso 1 1 calc R U . . .
H5C H 0.799281 0.198232 0.355276 0.063 Uiso 1 1 calc R U . . .
C35 C 0.01926(12) 0.94852(12) 0.10196(10) 0.0358(3) Uani 1 1 d . . . . .
H35A H 0.011941 1.008986 0.081367 0.043 Uiso 1 1 calc R U . . .
H35B H -0.053068 0.918850 0.106666 0.043 Uiso 1 1 calc R U . . .
C17 C 0.71201(12) 0.74276(13) 0.32339(9) 0.0240(3) Uani 0.8762(18) 1 d . . P A
2
H17 H 0.733600 0.781737 0.378877 0.029 Uiso 0.8762(18) 1 calc R U P A 2
C24 C 0.40434(13) 0.85567(13) 0.37458(9) 0.0387(3) Uani 1 1 d . . . . .
H24A H 0.481418 0.878976 0.387635 0.046 Uiso 1 1 calc R U . . .
H24B H 0.391409 0.782993 0.379015 0.046 Uiso 1 1 calc R U . . .
C15 C 0.70883(14) 0.7293(2) 0.18633(16) 0.0263(3) Uani 0.8762(18) 1 d . . P A 2
H15 H 0.728243 0.757971 0.146291 0.032 Uiso 0.8762(18) 1 calc R U P A 2
C2 C 0.61045(13) 0.35113(14) 0.46732(8) 0.0370(3) Uani 1 1 d . . . . .
H2A H 0.686747 0.340762 0.470455 0.056 Uiso 1 1 calc R U . . .
H2B H 0.576839 0.331652 0.509446 0.056 Uiso 1 1 calc R U . . .
H2C H 0.601074 0.427650 0.475298 0.056 Uiso 1 1 calc R U . . .
C3 C 0.55938(13) 0.11640(13) 0.35689(10) 0.0384(3) Uani 1 1 d . . . . .
H3A H 0.519144 0.067265 0.307186 0.058 Uiso 1 1 calc R U . . .
H3B H 0.530913 0.104496 0.403698 0.058 Uiso 1 1 calc R U . . .
H3C H 0.634716 0.101643 0.355356 0.058 Uiso 1 1 calc R U . . .
C16 C 0.74213(13) 0.78796(13) 0.26666(17) 0.0274(3) Uani 0.8762(18) 1 d . . P A
2
C31 C -0.01983(13) 0.70201(13) 0.05195(11) 0.0414(4) Uani 1 1 d . . . . .
H31A H -0.034215 0.663068 -0.007069 0.050 Uiso 1 1 calc R U . . .
H31B H -0.075131 0.753930 0.069606 0.050 Uiso 1 1 calc R U . . .
C1 C 0.40109(11) 0.28250(16) 0.36977(10) 0.0397(4) Uani 1 1 d . . . . .
H1A H 0.390925 0.359649 0.380877 0.060 Uiso 1 1 calc R U . . .
H1B H 0.373562 0.260609 0.412899 0.060 Uiso 1 1 calc R U . . .
H1C H 0.362589 0.238106 0.317861 0.060 Uiso 1 1 calc R U . . .
C34 C 0.07709(13) 0.86065(12) 0.04455(9) 0.0370(3) Uani 1 1 d . . . . .
H34A H 0.039477 0.837916 -0.010159 0.044 Uiso 1 1 calc R U . . .
H34B H 0.149869 0.891104 0.041766 0.044 Uiso 1 1 calc R U . . .
C10 C 0.46317(17) 0.18754(14) 0.02937(10) 0.0487(4) Uani 1 1 d . . . . .
H10A H 0.450129 0.243334 0.005731 0.073 Uiso 1 1 calc R U . . .
H10B H 0.458421 0.115684 -0.013714 0.073 Uiso 1 1 calc R U . . .
H10C H 0.534504 0.203137 0.058050 0.073 Uiso 1 1 calc R U . . .
C25 C 0.34044(15) 0.93646(14) 0.43238(10) 0.0443(4) Uani 1 1 d . . . . .
H25A H 0.365676 0.944781 0.488371 0.053 Uiso 1 1 calc R U . . .
H25B H 0.353485 1.008247 0.426486 0.053 Uiso 1 1 calc R U . . .
C30 C -0.02981(12) 0.61995(13) 0.09394(12) 0.0430(4) Uani 1 1 d . . . . .
H30A H -0.101543 0.580162 0.079603 0.052 Uiso 1 1 calc R U . . .
H30B H 0.023865 0.566252 0.075885 0.052 Uiso 1 1 calc R U . . .
C21 C 0.62128(13) 0.59993(13) 0.36680(9) 0.0293(3) Uani 0.8762(18) 1 d . . P A
2
H21A H 0.652032 0.530230 0.357885 0.044 Uiso 0.8762(18) 1 calc R U P A 2
H21B H 0.543389 0.588917 0.364333 0.044 Uiso 0.8762(18) 1 calc R U P A 2
H21C H 0.648384 0.652195 0.420099 0.044 Uiso 0.8762(18) 1 calc R U P A 2
C26 C 0.20150(16) 0.81423(16) 0.44784(10) 0.0481(4) Uani 1 1 d . . . . .
H26A H 0.210729 0.841935 0.507678 0.058 Uiso 1 1 calc R U . . .
H26B H 0.253765 0.759517 0.427796 0.058 Uiso 1 1 calc R U . . .
C4 C 0.78093(14) 0.36202(18) 0.21442(14) 0.0555(5) Uani 1 1 d . . . . .
H4A H 0.734614 0.363822 0.168575 0.083 Uiso 1 1 calc R U . . .
H4B H 0.851175 0.341061 0.196500 0.083 Uiso 1 1 calc R U . . .
H4C H 0.788740 0.434415 0.256961 0.083 Uiso 1 1 calc R U . . .
C38 C 0.16345(17) 1.08446(14) 0.42548(10) 0.0484(4) Uani 1 1 d . . . . .
H38A H 0.129481 1.148136 0.460743 0.058 Uiso 1 1 calc R U . . .
H38B H 0.236895 1.109304 0.418991 0.058 Uiso 1 1 calc R U . . .
C6 C 0.71542(14) 0.12355(16) 0.17292(12) 0.0554(5) Uani 1 1 d . . . . .
H6A H 0.687222 0.067524 0.192912 0.083 Uiso 1 1 calc R U . . .
H6B H 0.787466 0.108400 0.156468 0.083 Uiso 1 1 calc R U . . .
H6C H 0.668981 0.122966 0.126398 0.083 Uiso 1 1 calc R U . . .
C19 C 0.61164(17) 0.57061(14) 0.07443(9) 0.0371(4) Uani 0.8762(18) 1 d . . P A
2
H19A H 0.533513 0.563514 0.067397 0.056 Uiso 0.8762(18) 1 calc R U P A 2
H19B H 0.638081 0.497924 0.056308 0.056 Uiso 0.8762(18) 1 calc R U P A 2
H19C H 0.639706 0.611938 0.042353 0.056 Uiso 0.8762(18) 1 calc R U P A 2
C12 C 0.22975(15) 0.14453(15) 0.03907(12) 0.0586(6) Uani 1 1 d . . . . .
H12A H 0.174440 0.133436 0.072719 0.088 Uiso 1 1 calc R U . . .
H12B H 0.235625 0.076175 -0.005924 0.088 Uiso 1 1 calc R U . . .
H12C H 0.210675 0.201100 0.017701 0.088 Uiso 1 1 calc R U . . .
C28 C -0.02664(14) 0.66014(19) 0.30846(14) 0.0568(5) Uani 1 1 d . . . . .
H28A H -0.078156 0.716679 0.322187 0.068 Uiso 1 1 calc R U . . .
H28B H -0.043979 0.608726 0.336450 0.068 Uiso 1 1 calc R U . . .
C20 C 0.80945(17) 0.89501(15) 0.29005(14) 0.0467(5) Uani 0.8762(18) 1 d . . P A
2
H20A H 0.779003 0.950228 0.334463 0.070 Uiso 0.8762(18) 1 calc R U P A 2
H20B H 0.810708 0.918619 0.243396 0.070 Uiso 0.8762(18) 1 calc R U P A 2
H20C H 0.882331 0.885645 0.307480 0.070 Uiso 0.8762(18) 1 calc R U P A 2
C27 C 0.09200(17) 0.75948(18) 0.42114(12) 0.0548(5) Uani 1 1 d . . . . .
H27A H 0.079707 0.703171 0.445677 0.066 Uiso 1 1 calc R U . . .
H27B H 0.038965 0.813724 0.439855 0.066 Uiso 1 1 calc R U . . .
C39 C 0.16699(19) 0.99866(16) 0.46381(10) 0.0552(5) Uani 1 1 d . . . . .
H39A H 0.200915 1.032628 0.519673 0.066 Uiso 1 1 calc R U . . .
H39B H 0.093003 0.971909 0.467243 0.066 Uiso 1 1 calc R U . . .
C29 C -0.03622(13) 0.60046(16) 0.21956(14) 0.0555(5) Uani 1 1 d . . . . .
H29A H 0.014440 0.543102 0.205892 0.067 Uiso 1 1 calc R U . . .
H29B H -0.109324 0.564680 0.201929 0.067 Uiso 1 1 calc R U . . .
C48 C 0.5868(9) 0.4891(8) 0.1158(6) 0.028(2) Uani 0.1238(18) 1 d . . P A 1
H48A H 0.611498 0.426368 0.127440 0.042 Uiso 0.1238(18) 1 calc R U P A 1
H48B H 0.610090 0.487645 0.063676 0.042 Uiso 0.1238(18) 1 calc R U P A 1
H48C H 0.508696 0.485772 0.113628 0.042 Uiso 0.1238(18) 1 calc R U P A 1
C41 C 0.6677(9) 0.7038(11) 0.3211(5) 0.0135(16) Uani 0.1238(18) 1 d . U P A 1
C43 C 0.6569(10) 0.7259(10) 0.4112(6) 0.033(2) Uani 0.1238(18) 1 d . . P A 1
H43A H 0.687095 0.800102 0.443121 0.050 Uiso 0.1238(18) 1 calc R U P A 1
H43B H 0.695441 0.673406 0.427743 0.050 Uiso 0.1238(18) 1 calc R U P A 1
H43C H 0.581375 0.718207 0.420220 0.050 Uiso 0.1238(18) 1 calc R U P A 1
C42 C 0.7141(9) 0.7862(9) 0.2995(7) 0.0186(19) Uani 0.1238(18) 1 d . U P A 1
H42 H 0.741274 0.852498 0.340948 0.022 Uiso 0.1238(18) 1 calc R U P A 1
C47 C 0.6340(7) 0.5955(8) 0.1831(7) 0.0105(15) Uani 0.1238(18) 1 d . U P A 1
C45 C 0.7773(13) 0.8666(10) 0.1978(9) 0.044(3) Uani 0.1238(18) 1 d . . P A 1
H45A H 0.756581 0.937900 0.231828 0.067 Uiso 0.1238(18) 1 calc R U P A 1
H45B H 0.755230 0.853574 0.141036 0.067 Uiso 0.1238(18) 1 calc R U P A 1
H45C H 0.854903 0.865346 0.204653 0.067 Uiso 0.1238(18) 1 calc R U P A 1
C40 C 0.6300(7) 0.6064(9) 0.2640(9) 0.0108(16) Uani 0.1238(18) 1 d . U P A 1
C44 C 0.7221(9) 0.7760(10) 0.2232(10) 0.0169(18) Uani 0.1238(18) 1 d . . P A 1
C46 C 0.6809(9) 0.6773(13) 0.1643(6) 0.0155(18) Uani 0.1238(18) 1 d . U P A 1
H46 H 0.686057 0.667435 0.108938 0.019 Uiso 0.1238(18) 1 calc R U P A 1
N6 N 0.5842(8) 0.5204(7) 0.2835(5) 0.030(2) Uani 0.1238(18) 1 d . . P A 1
H6 H 0.589269 0.538990 0.336452 0.036 Uiso 0.1238(18) 1 calc R U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 1.9589(10) . ?
Fe1 N2 1.9795(10) . ?
Fe1 N3 1.9603(11) . ?
Fe1 N6 2.036(9) . ?
K1 O1 2.7691(9) . ?
K1 O5 2.8563(9) . ?
K1 O2 2.7954(9) . ?
K1 O6 2.8570(11) . ?
K1 O4 2.7904(10) . ?
K1 O3 2.8418(10) . ?
K1 N5 2.9839(12) . ?
K1 N4 2.9928(13) . ?
Si4 N2 1.7021(10) . ?
Si4 C11 1.8625(14) . ?
Si4 C10 1.8671(17) . ?
Si4 C12 1.8799(16) . ?
Si3 N2 1.6997(10) . ?
Si3 C7 1.8725(14) . ?
Si3 C8 1.8887(14) . ?
Si3 C9 1.8787(13) . ?
Si2 N1 1.7055(10) . ?
Si2 C2 1.8766(15) . ?
Si2 C3 1.8794(16) . ?
Si2 C1 1.8722(14) . ?
Si1 N1 1.7065(10) . ?
Si1 C5 1.8800(14) . ?
Si1 C4 1.8696(17) . ?
Si1 C6 1.8691(17) . ?
O1 C22 1.4248(16) . ?
O1 C33 1.4197(16) . ?
O5 C36 1.4220(17) . ?
O5 C35 1.4177(17) . ?
O2 C23 1.4229(16) . ?
O2 C24 1.4134(17) . ?
O6 C37 1.4230(16) . ?
O6 C38 1.420(2) . ?
O4 C30 1.406(2) . ?
O4 C29 1.4293(17) . ?
O3 C28 1.417(2) . ?
O3 C27 1.427(2) . ?
N5 C32 1.463(2) . ?
N5 C31 1.4715(18) . ?
N5 C34 1.4703(17) . ?
N3 H3 0.8800 . ?
N3 C13 1.3736(17) . ?
N4 C25 1.466(2) . ?
N4 C26 1.467(2) . ?
N4 C39 1.471(2) . ?
C13 C14 1.419(2) . ?
C13 C18 1.414(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.4939(19) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.494(2) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C14 C15 1.392(3) . ?
C14 C19 1.504(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C32 1.510(2) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C18 C17 1.387(2) . ?
C18 C21 1.5022(19) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C34 1.503(2) . ?
C17 H17 0.9500 . ?
C17 C16 1.394(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.503(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.386(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C16 C20 1.510(2) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C30 1.513(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.488(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.507(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.487(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C48 C47 1.543(13) . ?
C41 C43 1.535(13) . ?
C41 C42 1.379(16) . ?
C41 C40 1.360(16) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C42 H42 0.9500 . ?
C42 C44 1.323(16) . ?
C47 C40 1.395(16) . ?
C47 C46 1.347(18) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C45 C44 1.554(15) . ?
C40 N6 1.396(12) . ?
C44 C46 1.397(18) . ?
C46 H46 0.9500 . ?
N6 H6 0.8800 . ?

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 125.19(4) . . ?
N1 Fe1 N3 128.42(5) . . ?
N1 Fe1 N6 99.0(3) . . ?
N2 Fe1 N6 132.5(3) . . ?
N3 Fe1 N2 105.05(5) . . ?
O1 K1 O5 97.29(3) . . ?
O1 K1 O2 60.62(3) . . ?
O1 K1 O6 137.87(3) . . ?
O1 K1 O4 100.09(3) . . ?
O1 K1 O3 120.87(3) . . ?
O1 K1 N5 61.21(3) . . ?
O1 K1 N4 119.73(3) . . ?
O5 K1 O6 59.60(3) . . ?
O5 K1 N5 59.85(3) . . ?
O5 K1 N4 119.07(3) . . ?
O2 K1 O5 119.41(3) . . ?
O2 K1 O6 98.32(3) . . ?
O2 K1 O3 98.03(3) . . ?
O2 K1 N5 120.95(3) . . ?
O2 K1 N4 59.85(3) . . ?
O6 K1 N5 118.23(3) . . ?
O6 K1 N4 60.62(3) . . ?
O4 K1 O5 96.37(3) . . ?
O4 K1 O2 139.98(3) . . ?
O4 K1 O6 116.08(3) . . ?
O4 K1 O3 60.06(3) . . ?
O4 K1 N5 60.64(3) . . ?
O4 K1 N4 119.44(4) . . ?
O3 K1 O5 136.81(3) . . ?
O3 K1 O6 96.60(3) . . ?
O3 K1 N5 119.69(3) . . ?
O3 K1 N4 60.63(4) . . ?
N5 K1 N4 178.82(3) . . ?
N2 Si4 C11 112.24(6) . . ?
N2 Si4 C10 111.39(7) . . ?
N2 Si4 C12 114.60(7) . . ?
C11 Si4 C10 106.98(8) . . ?
C11 Si4 C12 105.23(9) . . ?
C10 Si4 C12 105.84(10) . . ?
N2 Si3 C7 112.75(6) . . ?
N2 Si3 C8 112.45(6) . . ?
N2 Si3 C9 113.27(6) . . ?
C7 Si3 C8 105.67(7) . . ?
C7 Si3 C9 105.08(7) . . ?
C9 Si3 C8 107.00(6) . . ?
N1 Si2 C2 112.61(6) . . ?
N1 Si2 C3 113.38(7) . . ?
N1 Si2 C1 111.74(6) . . ?
C2 Si2 C3 107.24(7) . . ?
C1 Si2 C2 105.09(7) . . ?
C1 Si2 C3 106.21(8) . . ?
N1 Si1 C5 113.52(6) . . ?
N1 Si1 C4 112.03(7) . . ?
N1 Si1 C6 112.62(7) . . ?
C4 Si1 C5 105.01(9) . . ?
C6 Si1 C5 105.94(9) . . ?
C6 Si1 C4 107.14(11) . . ?
C22 O1 K1 115.50(8) . . ?
C33 O1 K1 119.44(8) . . ?
C33 O1 C22 111.74(10) . . ?
C36 O5 K1 114.79(8) . . ?
C35 O5 K1 118.56(7) . . ?
C35 O5 C36 110.85(10) . . ?
C23 O2 K1 114.82(7) . . ?
C24 O2 K1 120.32(9) . . ?
C24 O2 C23 110.68(10) . . ?
C37 O6 K1 114.10(8) . . ?
C38 O6 K1 116.82(8) . . ?
C38 O6 C37 110.88(12) . . ?
Si2 N1 Fe1 117.91(5) . . ?
Si2 N1 Si1 124.34(6) . . ?
Si1 N1 Fe1 117.74(5) . . ?
C30 O4 K1 119.62(8) . . ?
C30 O4 C29 110.75(13) . . ?
C29 O4 K1 117.44(10) . . ?
C28 O3 K1 113.92(9) . . ?
C28 O3 C27 111.44(14) . . ?
C27 O3 K1 117.56(10) . . ?
Si4 N2 Fe1 114.21(5) . . ?
Si3 N2 Fe1 116.77(5) . . ?
Si3 N2 Si4 127.66(6) . . ?
C32 N5 K1 107.28(8) . . ?
C32 N5 C31 110.38(12) . . ?
C32 N5 C34 110.54(12) . . ?
C31 N5 K1 109.24(9) . . ?
C34 N5 K1 109.95(8) . . ?
C34 N5 C31 109.43(11) . . ?
Fe1 N3 H3 108.3 . . ?
C13 N3 Fe1 143.33(11) . . ?
C13 N3 H3 108.3 . . ?
C25 N4 K1 109.16(9) . . ?
C25 N4 C26 109.81(13) . . ?
C25 N4 C39 110.02(15) . . ?
C26 N4 K1 108.68(10) . . ?
C26 N4 C39 110.08(14) . . ?
C39 N4 K1 109.07(10) . . ?
N3 C13 C14 121.20(16) . . ?
N3 C13 C18 121.07(15) . . ?
C18 C13 C14 117.69(12) . . ?
O1 C22 H22A 109.8 . . ?
O1 C22 H22B 109.8 . . ?
O1 C22 C23 109.35(10) . . ?
H22A C22 H22B 108.3 . . ?
C23 C22 H22A 109.8 . . ?
C23 C22 H22B 109.8 . . ?
O5 C36 H36A 109.8 . . ?
O5 C36 H36B 109.8 . . ?
O5 C36 C37 109.19(10) . . ?
H36A C36 H36B 108.3 . . ?
C37 C36 H36A 109.8 . . ?
C37 C36 H36B 109.8 . . ?
O6 C37 C36 109.32(11) . . ?
O6 C37 H37A 109.8 . . ?
O6 C37 H37B 109.8 . . ?
C36 C37 H37A 109.8 . . ?
C36 C37 H37B 109.8 . . ?
H37A C37 H37B 108.3 . . ?
C13 C14 C19 119.63(17) . . ?
C15 C14 C13 120.31(15) . . ?
C15 C14 C19 120.04(18) . . ?
O1 C33 H33A 109.9 . . ?
O1 C33 H33B 109.9 . . ?
O1 C33 C32 109.10(11) . . ?
H33A C33 H33B 108.3 . . ?
C32 C33 H33A 109.9 . . ?
C32 C33 H33B 109.9 . . ?
N5 C32 C33 114.27(11) . . ?
N5 C32 H32A 108.7 . . ?
N5 C32 H32B 108.7 . . ?
C33 C32 H32A 108.7 . . ?
C33 C32 H32B 108.7 . . ?
H32A C32 H32B 107.6 . . ?
Si3 C7 H7A 109.5 . . ?
Si3 C7 H7B 109.5 . . ?
Si3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si3 C8 H8A 109.5 . . ?
Si3 C8 H8B 109.5 . . ?
Si3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si4 C11 H11A 109.5 . . ?
Si4 C11 H11B 109.5 . . ?
Si4 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O2 C23 C22 108.89(10) . . ?
O2 C23 H23A 109.9 . . ?
O2 C23 H23B 109.9 . . ?
C22 C23 H23A 109.9 . . ?
C22 C23 H23B 109.9 . . ?
H23A C23 H23B 108.3 . . ?
Si3 C9 H9A 109.5 . . ?
Si3 C9 H9B 109.5 . . ?
Si3 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C13 C18 C21 119.90(14) . . ?
C17 C18 C13 119.72(13) . . ?
C17 C18 C21 120.35(15) . . ?
Si1 C5 H5A 109.5 . . ?
Si1 C5 H5B 109.5 . . ?
Si1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O5 C35 H35A 109.9 . . ?
O5 C35 H35B 109.9 . . ?
O5 C35 C34 108.84(11) . . ?
H35A C35 H35B 108.3 . . ?
C34 C35 H35A 109.9 . . ?
C34 C35 H35B 109.9 . . ?
C18 C17 H17 118.5 . . ?
C18 C17 C16 123.03(15) . . ?
C16 C17 H17 118.5 . . ?
O2 C24 H24A 110.0 . . ?
O2 C24 H24B 110.0 . . ?
O2 C24 C25 108.39(12) . . ?
H24A C24 H24B 108.4 . . ?
C25 C24 H24A 110.0 . . ?
C25 C24 H24B 110.0 . . ?
C14 C15 H15 118.9 . . ?
C16 C15 C14 122.25(14) . . ?
C16 C15 H15 118.9 . . ?
Si2 C2 H2A 109.5 . . ?
Si2 C2 H2B 109.5 . . ?
Si2 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si2 C3 H3A 109.5 . . ?
Si2 C3 H3B 109.5 . . ?
Si2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C17 C16 C20 122.5(2) . . ?
C15 C16 C17 116.98(14) . . ?
C15 C16 C20 120.6(2) . . ?
N5 C31 H31A 108.7 . . ?
N5 C31 H31B 108.7 . . ?
N5 C31 C30 114.20(11) . . ?
H31A C31 H31B 107.6 . . ?
C30 C31 H31A 108.7 . . ?
C30 C31 H31B 108.7 . . ?
Si2 C1 H1A 109.5 . . ?
Si2 C1 H1B 109.5 . . ?
Si2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N5 C34 C35 113.59(13) . . ?
N5 C34 H34A 108.8 . . ?
N5 C34 H34B 108.8 . . ?
C35 C34 H34A 108.8 . . ?
C35 C34 H34B 108.8 . . ?
H34A C34 H34B 107.7 . . ?
Si4 C10 H10A 109.5 . . ?
Si4 C10 H10B 109.5 . . ?
Si4 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N4 C25 C24 113.52(13) . . ?
N4 C25 H25A 108.9 . . ?
N4 C25 H25B 108.9 . . ?
C24 C25 H25A 108.9 . . ?
C24 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
O4 C30 C31 109.69(13) . . ?
O4 C30 H30A 109.7 . . ?
O4 C30 H30B 109.7 . . ?
C31 C30 H30A 109.7 . . ?
C31 C30 H30B 109.7 . . ?
H30A C30 H30B 108.2 . . ?
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 . . ?
N4 C26 H26A 108.7 . . ?
N4 C26 H26B 108.7 . . ?
N4 C26 C27 114.07(14) . . ?
H26A C26 H26B 107.6 . . ?
C27 C26 H26A 108.7 . . ?
C27 C26 H26B 108.7 . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O6 C38 H38A 109.8 . . ?
O6 C38 H38B 109.8 . . ?
O6 C38 C39 109.57(16) . . ?
H38A C38 H38B 108.2 . . ?
C39 C38 H38A 109.8 . . ?
C39 C38 H38B 109.8 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 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 . . ?
Si4 C12 H12A 109.5 . . ?
Si4 C12 H12B 109.5 . . ?
Si4 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O3 C28 H28A 109.6 . . ?
O3 C28 H28B 109.6 . . ?
O3 C28 C29 110.44(14) . . ?
H28A C28 H28B 108.1 . . ?
C29 C28 H28A 109.6 . . ?
C29 C28 H28B 109.6 . . ?
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 . . ?
O3 C27 C26 110.66(14) . . ?
O3 C27 H27A 109.5 . . ?
O3 C27 H27B 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
N4 C39 C38 113.91(14) . . ?
N4 C39 H39A 108.8 . . ?
N4 C39 H39B 108.8 . . ?
C38 C39 H39A 108.8 . . ?
C38 C39 H39B 108.8 . . ?
H39A C39 H39B 107.7 . . ?
O4 C29 C28 110.25(16) . . ?
O4 C29 H29A 109.6 . . ?
O4 C29 H29B 109.6 . . ?
C28 C29 H29A 109.6 . . ?
C28 C29 H29B 109.6 . . ?
H29A C29 H29B 108.1 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
C42 C41 C43 118.2(11) . . ?
C40 C41 C43 120.8(11) . . ?
C40 C41 C42 121.0(9) . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C42 H42 118.9 . . ?
C44 C42 C41 122.3(10) . . ?
C44 C42 H42 118.9 . . ?
C40 C47 C48 119.8(10) . . ?
C46 C47 C48 120.6(11) . . ?
C46 C47 C40 119.6(9) . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
C41 C40 C47 117.6(8) . . ?
C41 C40 N6 122.7(11) . . ?
C47 C40 N6 119.6(11) . . ?
C42 C44 C45 123.0(13) . . ?
C42 C44 C46 116.9(10) . . ?
C46 C44 C45 120.1(13) . . ?
C47 C46 C44 122.5(10) . . ?
C47 C46 H46 118.8 . . ?
C44 C46 H46 118.8 . . ?
Fe1 N6 H6 108.8 . . ?
C40 N6 Fe1 142.4(8) . . ?
C40 N6 H6 108.8 . . ?

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 N3 C13 C14 158.82(13) . . . . ?
Fe1 N3 C13 C18 -23.4(2) . . . . ?
K1 O1 C22 C23 47.74(12) . . . . ?
K1 O1 C33 C32 -44.11(13) . . . . ?
K1 O5 C36 C37 48.13(12) . . . . ?
K1 O5 C35 C34 -46.16(14) . . . . ?
K1 O2 C23 C22 47.70(12) . . . . ?
K1 O2 C24 C25 -46.32(16) . . . . ?
K1 O6 C37 C36 50.16(13) . . . . ?
K1 O6 C38 C39 -47.96(17) . . . . ?
K1 O4 C30 C31 -45.91(15) . . . . ?
K1 O4 C29 C28 41.63(17) . . . . ?
K1 O3 C28 C29 49.29(17) . . . . ?
K1 O3 C27 C26 -44.11(17) . . . . ?
K1 N5 C32 C33 -47.66(13) . . . . ?
K1 N5 C31 C30 -43.37(17) . . . . ?
K1 N5 C34 C35 -46.98(14) . . . . ?
K1 N4 C25 C24 -46.34(15) . . . . ?
K1 N4 C26 C27 -47.40(17) . . . . ?
K1 N4 C39 C38 -45.9(2) . . . . ?
O1 C22 C23 O2 -63.39(14) . . . . ?
O1 C33 C32 N5 63.43(15) . . . . ?
O5 C36 C37 O6 -66.16(14) . . . . ?
O5 C35 C34 N5 63.47(16) . . . . ?
O2 C24 C25 N4 62.64(18) . . . . ?
O6 C38 C39 N4 65.0(2) . . . . ?
O3 C28 C29 O4 -60.59(19) . . . . ?
N5 C31 C30 O4 60.78(19) . . . . ?
N3 C13 C14 C15 176.86(13) . . . . ?
N3 C13 C14 C19 -1.4(2) . . . . ?
N3 C13 C18 C17 -176.46(13) . . . . ?
N3 C13 C18 C21 1.8(2) . . . . ?
N4 C26 C27 O3 63.5(2) . . . . ?
C13 C14 C15 C16 0.3(2) . . . . ?
C13 C18 C17 C16 -1.1(2) . . . . ?
C22 O1 C33 C32 176.68(11) . . . . ?
C36 O5 C35 C34 177.94(11) . . . . ?
C37 O6 C38 C39 179.00(14) . . . . ?
C14 C13 C18 C17 1.42(19) . . . . ?
C14 C13 C18 C21 179.69(13) . . . . ?
C14 C15 C16 C17 0.1(2) . . . . ?
C14 C15 C16 C20 179.14(16) . . . . ?
C33 O1 C22 C23 -171.33(11) . . . . ?
C32 N5 C31 C30 74.35(18) . . . . ?
C32 N5 C34 C35 -165.24(12) . . . . ?
C7 Si3 N2 Fe1 -20.72(9) . . . . ?
C7 Si3 N2 Si4 173.47(8) . . . . ?
C8 Si3 N2 Fe1 -140.06(7) . . . . ?
C8 Si3 N2 Si4 54.12(10) . . . . ?
C11 Si4 N2 Fe1 68.77(8) . . . . ?
C11 Si4 N2 Si3 -125.10(9) . . . . ?
C23 O2 C24 C25 175.91(13) . . . . ?
C9 Si3 N2 Fe1 98.46(7) . . . . ?
C9 Si3 N2 Si4 -67.36(10) . . . . ?
C18 C13 C14 C15 -1.0(2) . . . . ?
C18 C13 C14 C19 -179.27(13) . . . . ?
C18 C17 C16 C15 0.3(2) . . . . ?
C18 C17 C16 C20 -178.69(16) . . . . ?
C5 Si1 N1 Fe1 150.72(8) . . . . ?
C5 Si1 N1 Si2 -30.69(11) . . . . ?
C35 O5 C36 C37 -174.19(11) . . . . ?
C24 O2 C23 C22 -172.04(12) . . . . ?
C2 Si2 N1 Fe1 -107.03(7) . . . . ?
C2 Si2 N1 Si1 74.38(9) . . . . ?
C3 Si2 N1 Fe1 130.98(7) . . . . ?
C3 Si2 N1 Si1 -47.61(10) . . . . ?
C31 N5 C32 C33 -166.58(12) . . . . ?
C31 N5 C34 C35 73.00(16) . . . . ?
C1 Si2 N1 Fe1 10.99(10) . . . . ?
C1 Si2 N1 Si1 -167.60(8) . . . . ?
C34 N5 C32 C33 72.21(15) . . . . ?
C34 N5 C31 C30 -163.79(15) . . . . ?
C10 Si4 N2 Fe1 -51.16(9) . . . . ?
C10 Si4 N2 Si3 114.97(10) . . . . ?
C25 N4 C26 C27 -166.75(15) . . . . ?
C25 N4 C39 C38 73.8(2) . . . . ?
C30 O4 C29 C28 -175.97(13) . . . . ?
C21 C18 C17 C16 -179.37(15) . . . . ?
C26 N4 C25 C24 72.71(17) . . . . ?
C26 N4 C39 C38 -165.10(18) . . . . ?
C4 Si1 N1 Fe1 31.97(11) . . . . ?
C4 Si1 N1 Si2 -149.44(10) . . . . ?
C38 O6 C37 C36 -175.44(13) . . . . ?
C6 Si1 N1 Fe1 -88.90(10) . . . . ?
C6 Si1 N1 Si2 89.69(11) . . . . ?
C19 C14 C15 C16 178.50(15) . . . . ?
C12 Si4 N2 Fe1 -171.27(10) . . . . ?
C12 Si4 N2 Si3 -5.14(13) . . . . ?
C28 O3 C27 C26 -178.24(14) . . . . ?
C27 O3 C28 C29 -174.82(14) . . . . ?
C39 N4 C25 C24 -165.99(13) . . . . ?
C39 N4 C26 C27 72.0(2) . . . . ?
C29 O4 C30 C31 172.62(13) . . . . ?
C48 C47 C40 C41 -176.7(8) . . . . ?
C48 C47 C40 N6 0.6(13) . . . . ?
C48 C47 C46 C44 178.3(9) . . . . ?
C41 C42 C44 C45 -178.0(11) . . . . ?
C41 C42 C44 C46 0.2(15) . . . . ?
C41 C40 N6 Fe1 175.6(9) . . . . ?
C43 C41 C42 C44 -176.8(10) . . . . ?
C43 C41 C40 C47 174.4(9) . . . . ?
C43 C41 C40 N6 -2.8(14) . . . . ?
C42 C41 C40 C47 -3.9(13) . . . . ?
C42 C41 C40 N6 178.9(9) . . . . ?
C42 C44 C46 C47 0.5(15) . . . . ?
C47 C40 N6 Fe1 -1.5(17) . . . . ?
C45 C44 C46 C47 178.8(10) . . . . ?
C40 C41 C42 C44 1.6(15) . . . . ?
C40 C47 C46 C44 -3.0(14) . . . . ?
C46 C47 C40 C41 4.6(13) . . . . ?
C46 C47 C40 N6 -178.1(9) . . . . ?

_smtbx_masks_special_details     ?
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 0.500 190.8 41.7 '2 Pentane'
2 0.418 0.181 0.521 10.0 0.0 ?
3 0.582 0.819 0.479 10.0 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 2421693'
loop_
_audit_author_name
_audit_author_address
'Andres David Gonzalez Gomez'
;Philipps University Marburg
Germany
;
_audit_update_record             
;
2025-02-05 deposited with the CCDC.	2025-10-15 downloaded from the CCDC.
;
_audit_creation_date             2025-02-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C24 H72 Fe2 N4 S4 Si8, 2(C18 H36 K N2 O6), 1.5(C6 H4 F2), 0.5[C6H4F2]'
_chemical_formula_sum            'C72 H152 F4 Fe2 K2 N8 O12 S4 Si8'
_chemical_formula_weight         1940.87
_chemical_melting_point          ?
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'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.8028(5)
_cell_length_b                   15.3890(6)
_cell_length_c                   29.1949(12)
_cell_angle_alpha                103.1830(10)
_cell_angle_beta                 92.8640(10)
_cell_angle_gamma                99.7640(10)
_cell_volume                     5066.5(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9481
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   0.942
_shelx_estimated_absorpt_T_min   0.942
_exptl_absorpt_coefficient_mu    0.606
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6624
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1416 before and 0.0591 after correction.
The Ratio of minimum to maximum transmission is 0.8884.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2076
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            172857
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.507
_diffrn_reflns_theta_min         2.025
_diffrn_ambient_temperature      100.00
_diffrn_detector                 ?
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_measurement_specimen_support ?
_diffrn_radiation_monochromator  ?
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           ?
_diffrn_source_type              ?
_diffrn_source_voltage           ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                20210
_reflns_number_total             23252
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.981
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1105
_refine_ls_number_reflns         23252
_refine_ls_number_restraints     153
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0498
_refine_ls_restrained_S_all      1.121
_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)+(0.0378P)²+7.7589P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1088
_refine_ls_wR_factor_ref         0.1128
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 F3-C68 \\sim F1-C61
 with sigma of 0.02
 F4-C69 \\sim F2-C62
 with sigma of 0.02
 C68-C67 \\sim C61-C66
 with sigma of 0.02
 C68-C69 \\sim C61-C62
 with sigma of 0.02
 C71-C72 \\sim C64-C65
 with sigma of 0.02
 C71-C70 \\sim C64-C63
 with sigma of 0.02
 C67-C72 \\sim C66-C65
 with sigma of 0.02
 C69-C70 \\sim C62-C63
 with sigma of 0.02
 F3-C67 \\sim F1-C66
 with sigma of 0.04
 F3-C69 \\sim F1-C62
 with sigma of 0.04
 F4-C68 \\sim F2-C61
 with sigma of 0.04
 F4-C70 \\sim F2-C63
 with sigma of 0.04
 C68-C72 \\sim C61-C65
 with sigma of 0.04
 C68-C70 \\sim C61-C63
 with sigma of 0.04
 C71-C67 \\sim C64-C66
 with sigma of 0.04
 C71-C69 \\sim C64-C62
 with sigma of 0.04
 C67-C69 \\sim C66-C62
 with sigma of 0.04
 C72-C70 \\sim C65-C63
 with sigma of 0.04
 C73-C74 \\sim C76-C77
 with sigma of 0.02
 C75-C74 \\sim C78-C77
 with sigma of 0.02
 C73-C75 \\sim C76-C78
 with sigma of 0.04
2. Uiso/Uaniso restraints and constraints
Uanis(C78) \\sim Ueq, Uanis(C73) \\sim Ueq, Uanis(C74) \\sim Ueq, Uanis(C75)
\\sim Ueq, Uanis(C76) \\sim Ueq, Uanis(C77) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C62) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C63)
\\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(C66) \\sim Ueq, Uanis(C64) \\sim Ueq,
Uanis(C65) \\sim Ueq, : with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(F1) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C61)
\\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C66) \\sim Ueq, Uanis(C64) \\sim Ueq,
Uanis(C65) \\sim Ueq, : with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(F3) \\sim Ueq, Uanis(C69) \\sim Ueq, Uanis(C72) \\sim Ueq, Uanis(C71)
\\sim Ueq, Uanis(F4) \\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(C68) \\sim Ueq,
Uanis(C67) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(F2) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C63) \\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C66)
\\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(C64) \\sim Ueq: with sigma of 0.002 and
sigma for terminal atoms of 0.004
Uanis(F3) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
3. Others
 Fixed Sof: F3(0.6667) F4(0.6667) C68(0.6667) C71(0.6667) H71(0.6667)
 C67(0.6667) H67(0.6667) C72(0.6667) H72(0.6667) C69(0.6667) C70(0.6667)
 H70(0.6667) F5(0.5) C73(0.5) F6(0.5) C75(0.5) H75(0.5) C74(0.5) F2(0.3333)
 F1(0.3333) C61(0.3333) C66(0.3333) H66(0.3333) C62(0.3333) C65(0.3333)
 H65(0.3333) C63(0.3333) H63(0.3333) C64(0.3333) H64(0.3333) C76(0.5) H76(0.5)
 C78(0.5) H78(0.5) C77(0.5) H77(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C47(H47A,H47B), C34(H34A,H34B), C58(H58A,H58B), C33(H33A,H33B), C51(H51A,
 H51B), C59(H59A,H59B), C45(H45A,H45B), C40(H40A,H40B), C43(H43A,H43B),
 C52(H52A,H52B), C46(H46A,H46B), C36(H36A,H36B), C26(H26A,H26B), C44(H44A,H44B),
  C48(H48A,H48B), C56(H56A,H56B), C60(H60A,H60B), C53(H53A,H53B), C35(H35A,
 H35B), C57(H57A,H57B), C28(H28A,H28B), C50(H50A,H50B), C55(H55A,H55B),
 C25(H25A,H25B), C38(H38A,H38B), C27(H27A,H27B), C49(H49A,H49B), C39(H39A,H39B),
  C54(H54A,H54B), C32(H32A,H32B), C41(H41A,H41B), C37(H37A,H37B), C29(H29A,
 H29B), C42(H42A,H42B), C30(H30A,H30B), C31(H31A,H31B)
4.b Aromatic/amide H refined with riding coordinates:
 C71(H71), C67(H67), C72(H72), C70(H70), C75(H75), C66(H66), C65(H65),
 C63(H63), C64(H64), C76(H76), C78(H78), C77(H77)
4.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C20(H20A,H20B,H20C), C19(H19A,H19B,H19C), C13(H13A,H13B,
 H13C), C5(H5A,H5B,H5C), C14(H14A,H14B,H14C), C23(H23A,H23B,H23C), C15(H15A,
 H15B,H15C), C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C24(H24A,H24B,H24C), C8(H8A,H8B,
 H8C), C21(H21A,H21B,H21C), C4(H4A,H4B,H4C), C22(H22A,H22B,H22C), C7(H7A,H7B,
 H7C), C17(H17A,H17B,H17C), C16(H16A,H16B,H16C), C10(H10A,H10B,H10C), C18(H18A,
 H18B,H18C), C6(H6A,H6B,H6C), C11(H11A,H11B,H11C), C9(H9A,H9B,H9C), C12(H12A,
 H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
Fe2 Fe 0.45114(3) 0.21137(2) 0.83895(2) 0.01295(7) Uani 1 1 d . . . . .
Fe1 Fe 0.46277(3) 0.23332(2) 0.70407(2) 0.01460(8) Uani 1 1 d . . . . .
K2 K 0.96838(5) 0.75857(4) 0.87011(2) 0.01767(11) Uani 1 1 d . . . . .
K1 K 0.95314(5) 0.69230(4) 0.58046(2) 0.02127(12) Uani 1 1 d . . . . .
S1 S 0.51295(5) 0.27251(4) 0.78081(2) 0.01619(12) Uani 1 1 d . . . . .
S2 S 0.37954(6) 0.05971(4) 0.80135(2) 0.01861(12) Uani 1 1 d . . . . .
S4 S 0.38197(6) 0.08005(4) 0.69136(2) 0.01996(13) Uani 1 1 d . . . . .
Si7 Si 0.70860(6) 0.18487(5) 0.86006(2) 0.01536(13) Uani 1 1 d . . . . .
S3 S 0.27694(6) 0.06070(5) 0.74312(2) 0.02223(13) Uani 1 1 d . . . . .
Si5 Si 0.41036(6) 0.38359(4) 0.91356(2) 0.01516(13) Uani 1 1 d . . . . .
Si6 Si 0.19963(6) 0.26082(5) 0.86092(2) 0.01786(14) Uani 1 1 d . . . . .
Si1 Si 0.44101(6) 0.43199(5) 0.70586(2) 0.01591(13) Uani 1 1 d . . . . .
Si8 Si 0.53083(6) 0.13878(5) 0.92619(2) 0.01783(14) Uani 1 1 d . . . . .
Si3 Si 0.72695(6) 0.22189(5) 0.67221(2) 0.01747(14) Uani 1 1 d . . . . .
Si2 Si 0.22574(6) 0.29978(5) 0.66823(3) 0.01953(14) Uani 1 1 d . . . . .
Si4 Si 0.53219(6) 0.18683(5) 0.59897(2) 0.02242(15) Uani 1 1 d . . . . .
O9 O 1.04891(17) 0.60029(12) 0.82568(7) 0.0247(4) Uani 1 1 d . . . . .
O10 O 0.81894(16) 0.58850(13) 0.85084(7) 0.0248(4) Uani 1 1 d . . . . .
O8 O 1.06385(16) 0.86369(13) 0.80951(6) 0.0237(4) Uani 1 1 d . . . . .
F3 F 0.6516(7) 0.6767(4) 0.7331(3) 0.0277(11) Uani 0.6667 1 d D U P A 1
O4 O 0.83280(16) 0.56077(13) 0.62280(6) 0.0241(4) Uani 1 1 d . . . . .
O11 O 1.14470(16) 0.83729(13) 0.94565(6) 0.0235(4) Uani 1 1 d . . . . .
O12 O 0.91056(17) 0.84157(14) 0.96140(6) 0.0259(4) Uani 1 1 d . . . . .
O3 O 1.05614(16) 0.65364(13) 0.66208(7) 0.0257(4) Uani 1 1 d . . . . .
O7 O 0.82373(16) 0.84250(13) 0.82027(7) 0.0237(4) Uani 1 1 d . . . . .
O5 O 0.78613(16) 0.80419(13) 0.58411(7) 0.0252(4) Uani 1 1 d . . . . .
O1 O 0.89058(18) 0.60120(13) 0.48538(6) 0.0273(4) Uani 1 1 d . . . . .
O6 O 1.02673(17) 0.87737(13) 0.60411(7) 0.0272(4) Uani 1 1 d . . . . .
O2 O 1.12696(18) 0.65704(14) 0.51617(7) 0.0275(4) Uani 1 1 d . . . . .
N3 N 0.34651(17) 0.28274(14) 0.87489(7) 0.0154(4) Uani 1 1 d . . . . .
N4 N 0.57242(17) 0.18242(14) 0.87917(7) 0.0146(4) Uani 1 1 d . . . . .
N2 N 0.58164(18) 0.21538(14) 0.65809(7) 0.0188(4) Uani 1 1 d . . . . .
N1 N 0.36944(17) 0.32089(14) 0.68862(7) 0.0160(4) Uani 1 1 d . . . . .
N8 N 1.2218(2) 0.76966(16) 0.85116(8) 0.0246(5) Uani 1 1 d . . . . .
N7 N 0.71607(19) 0.74787(16) 0.89006(8) 0.0236(5) Uani 1 1 d . . . . .
N5 N 0.7019(2) 0.61095(16) 0.54578(8) 0.0243(5) Uani 1 1 d . . . . .
N6 N 1.2060(2) 0.76801(16) 0.61218(9) 0.0283(5) Uani 1 1 d . . . . .
F4 F 0.7864(2) 0.77180(18) 0.68475(10) 0.0348(6) Uani 0.6667 1 d D U P A 1
C3 C 0.6011(2) 0.44168(17) 0.71212(9) 0.0199(5) Uani 1 1 d . . . . .
H3A H 0.623497 0.417952 0.738974 0.030 Uiso 1 1 calc R U . . .
H3B H 0.638173 0.505609 0.717482 0.030 Uiso 1 1 calc R U . . .
H3C H 0.625830 0.406571 0.683176 0.030 Uiso 1 1 calc R U . . .
C20 C 0.7044(2) 0.10574(18) 0.80073(9) 0.0221(5) Uani 1 1 d . . . . .
H20A H 0.674893 0.043375 0.802758 0.033 Uiso 1 1 calc R U . . .
H20B H 0.782464 0.109816 0.790406 0.033 Uiso 1 1 calc R U . . .
H20C H 0.653642 0.122527 0.777915 0.033 Uiso 1 1 calc R U . . .
C19 C 0.7825(2) 0.30124(17) 0.85787(9) 0.0199(5) Uani 1 1 d . . . . .
H19A H 0.731729 0.327906 0.839685 0.030 Uiso 1 1 calc R U . . .
H19B H 0.854304 0.297249 0.842700 0.030 Uiso 1 1 calc R U . . .
H19C H 0.800241 0.339530 0.890062 0.030 Uiso 1 1 calc R U . . .
C13 C 0.5705(2) 0.40865(18) 0.91191(9) 0.0226(5) Uani 1 1 d . . . . .
H13A H 0.604840 0.362656 0.923082 0.034 Uiso 1 1 calc R U . . .
H13B H 0.601980 0.468812 0.932360 0.034 Uiso 1 1 calc R U . . .
H13C H 0.588790 0.407622 0.879434 0.034 Uiso 1 1 calc R U . . .
C5 C 0.1429(2) 0.18773(19) 0.67235(10) 0.0246(6) Uani 1 1 d . . . . .
H5A H 0.178376 0.138928 0.654500 0.037 Uiso 1 1 calc R U . . .
H5B H 0.062964 0.180628 0.659172 0.037 Uiso 1 1 calc R U . . .
H5C H 0.143955 0.184759 0.705538 0.037 Uiso 1 1 calc R U . . .
C14 C 0.3824(2) 0.38342(18) 0.97636(9) 0.0227(5) Uani 1 1 d . . . . .
H14A H 0.301948 0.388867 0.980886 0.034 Uiso 1 1 calc R U . . .
H14B H 0.433942 0.434804 0.997806 0.034 Uiso 1 1 calc R U . . .
H14C H 0.396699 0.326512 0.983128 0.034 Uiso 1 1 calc R U . . .
C23 C 0.5641(3) 0.0221(2) 0.92324(11) 0.0308(6) Uani 1 1 d . . . . .
H23A H 0.535886 -0.017606 0.892064 0.046 Uiso 1 1 calc R U . . .
H23B H 0.526040 -0.003089 0.947670 0.046 Uiso 1 1 calc R U . . .
H23C H 0.647784 0.026478 0.928469 0.046 Uiso 1 1 calc R U . . .
C47 C 1.1608(3) 0.8372(2) 0.78671(10) 0.0285(6) Uani 1 1 d . . . . .
H47A H 1.189520 0.879939 0.767358 0.034 Uiso 1 1 calc R U . . .
H47B H 1.138171 0.775607 0.765592 0.034 Uiso 1 1 calc R U . . .
C34 C 0.8729(2) 0.57083(19) 0.67087(9) 0.0248(6) Uani 1 1 d . . . . .
H34A H 0.833656 0.518911 0.682453 0.030 Uiso 1 1 calc R U . . .
H34B H 0.854473 0.627284 0.690526 0.030 Uiso 1 1 calc R U . . .
C15 C 0.3615(2) 0.48712(18) 0.90106(10) 0.0250(6) Uani 1 1 d . . . . .
H15A H 0.379375 0.492319 0.869265 0.037 Uiso 1 1 calc R U . . .
H15B H 0.401722 0.541493 0.924322 0.037 Uiso 1 1 calc R U . . .
H15C H 0.278047 0.481337 0.903112 0.037 Uiso 1 1 calc R U . . .
C1 C 0.4051(2) 0.49478(19) 0.76442(10) 0.0275(6) Uani 1 1 d . . . . .
H1A H 0.325426 0.504736 0.761657 0.041 Uiso 1 1 calc R U . . .
H1B H 0.457829 0.553493 0.774496 0.041 Uiso 1 1 calc R U . . .
H1C H 0.413090 0.459022 0.787803 0.041 Uiso 1 1 calc R U . . .
C2 C 0.4121(2) 0.50134(19) 0.66195(10) 0.0261(6) Uani 1 1 d . . . . .
H2A H 0.436237 0.473664 0.631203 0.039 Uiso 1 1 calc R U . . .
H2B H 0.455822 0.563455 0.673283 0.039 Uiso 1 1 calc R U . . .
H2C H 0.329467 0.502727 0.658700 0.039 Uiso 1 1 calc R U . . .
C58 C 1.1092(3) 0.9012(2) 0.98270(10) 0.0287(6) Uani 1 1 d . . . . .
H58A H 1.095788 0.954954 0.971501 0.034 Uiso 1 1 calc R U . . .
H58B H 1.169886 0.921471 1.009527 0.034 Uiso 1 1 calc R U . . .
C24 C 0.3713(2) 0.11982(19) 0.93051(9) 0.0229(5) Uani 1 1 d . . . . .
H24A H 0.344709 0.177891 0.934777 0.034 Uiso 1 1 calc R U . . .
H24B H 0.353543 0.093744 0.957546 0.034 Uiso 1 1 calc R U . . .
H24C H 0.331945 0.077893 0.901455 0.034 Uiso 1 1 calc R U . . .
C33 C 1.0000(3) 0.5746(2) 0.67492(10) 0.0271(6) Uani 1 1 d . . . . .
H33A H 1.027128 0.576197 0.707789 0.033 Uiso 1 1 calc R U . . .
H33B H 1.018775 0.519788 0.653863 0.033 Uiso 1 1 calc R U . . .
C51 C 0.9771(3) 0.51687(18) 0.82834(11) 0.0288(6) Uani 1 1 d . . . . .
H51A H 0.985996 0.507848 0.860746 0.035 Uiso 1 1 calc R U . . .
H51B H 1.000025 0.465099 0.806251 0.035 Uiso 1 1 calc R U . . .
C8 C 0.8181(2) 0.2807(2) 0.63279(10) 0.0264(6) Uani 1 1 d . . . . .
H8A H 0.796293 0.248146 0.599714 0.040 Uiso 1 1 calc R U . . .
H8B H 0.899818 0.281071 0.640903 0.040 Uiso 1 1 calc R U . . .
H8C H 0.805549 0.343286 0.637310 0.040 Uiso 1 1 calc R U . . .
C21 C 0.8129(2) 0.1498(2) 0.90038(10) 0.0256(6) Uani 1 1 d . . . . .
H21A H 0.815396 0.187284 0.932570 0.038 Uiso 1 1 calc R U . . .
H21B H 0.890021 0.158273 0.889260 0.038 Uiso 1 1 calc R U . . .
H21C H 0.787299 0.085776 0.900253 0.038 Uiso 1 1 calc R U . . .
C59 C 1.2524(2) 0.8726(2) 0.93096(10) 0.0275(6) Uani 1 1 d . . . . .
H59A H 1.310236 0.896970 0.958636 0.033 Uiso 1 1 calc R U . . .
H59B H 1.243798 0.922481 0.915607 0.033 Uiso 1 1 calc R U . . .
C68 C 0.6218(7) 0.7536(5) 0.7245(4) 0.0183(18) Uani 0.6667 1 d D U P A 1
C45 C 0.8879(3) 0.91683(19) 0.80552(11) 0.0300(6) Uani 1 1 d . . . . .
H45A H 0.919807 0.966519 0.833488 0.036 Uiso 1 1 calc R U . . .
H45B H 0.836483 0.940282 0.785360 0.036 Uiso 1 1 calc R U . . .
C4 C 0.1438(2) 0.3867(2) 0.69993(11) 0.0284(6) Uani 1 1 d . . . . .
H4A H 0.145707 0.386126 0.733449 0.043 Uiso 1 1 calc R U . . .
H4B H 0.063532 0.372153 0.686053 0.043 Uiso 1 1 calc R U . . .
H4C H 0.179569 0.447116 0.696773 0.043 Uiso 1 1 calc R U . . .
C40 C 0.9386(3) 0.9283(2) 0.61737(11) 0.0312(7) Uani 1 1 d . . . . .
H40A H 0.967527 0.993407 0.619387 0.037 Uiso 1 1 calc R U . . .
H40B H 0.915240 0.921887 0.648714 0.037 Uiso 1 1 calc R U . . .
C22 C 0.5979(3) 0.2150(2) 0.98433(9) 0.0296(6) Uani 1 1 d . . . . .
H22A H 0.681122 0.215668 0.986993 0.044 Uiso 1 1 calc R U . . .
H22B H 0.563118 0.192384 1.010159 0.044 Uiso 1 1 calc R U . . .
H22C H 0.584340 0.276760 0.986174 0.044 Uiso 1 1 calc R U . . .
C7 C 0.7866(2) 0.2886(2) 0.73247(9) 0.0243(6) Uani 1 1 d . . . . .
H7A H 0.787498 0.353220 0.734744 0.036 Uiso 1 1 calc R U . . .
H7B H 0.865447 0.279198 0.738638 0.036 Uiso 1 1 calc R U . . .
H7C H 0.738252 0.268474 0.755804 0.036 Uiso 1 1 calc R U . . .
C43 C 0.6579(2) 0.7860(2) 0.85576(11) 0.0276(6) Uani 1 1 d . . . . .
H43A H 0.585600 0.802381 0.867961 0.033 Uiso 1 1 calc R U . . .
H43B H 0.636680 0.738911 0.825822 0.033 Uiso 1 1 calc R U . . .
C71 C 0.5669(10) 0.9099(7) 0.7091(4) 0.028(2) Uani 0.6667 1 d D U P A 1
H71 H 0.547335 0.964153 0.703446 0.034 Uiso 0.6667 1 calc R U P A 1
C52 C 0.8548(3) 0.52138(19) 0.81564(10) 0.0298(6) Uani 1 1 d . . . . .
H52A H 0.847643 0.536745 0.784621 0.036 Uiso 1 1 calc R U . . .
H52B H 0.804960 0.461593 0.813238 0.036 Uiso 1 1 calc R U . . .
C46 C 0.9840(3) 0.8863(2) 0.77847(10) 0.0298(6) Uani 1 1 d . . . . .
H46A H 0.953084 0.832651 0.752303 0.036 Uiso 1 1 calc R U . . .
H46B H 1.022843 0.935403 0.764780 0.036 Uiso 1 1 calc R U . . .
C17 C 0.1293(2) 0.1379(2) 0.84924(12) 0.0320(7) Uani 1 1 d . . . . .
H17A H 0.168729 0.101595 0.825318 0.048 Uiso 1 1 calc R U . . .
H17B H 0.047934 0.130766 0.837785 0.048 Uiso 1 1 calc R U . . .
H17C H 0.134371 0.117325 0.878529 0.048 Uiso 1 1 calc R U . . .
C36 C 0.6697(3) 0.5318(2) 0.56557(10) 0.0284(6) Uani 1 1 d . . . . .
H36A H 0.702151 0.480776 0.547251 0.034 Uiso 1 1 calc R U . . .
H36B H 0.584583 0.513462 0.561622 0.034 Uiso 1 1 calc R U . . .
C26 C 0.7845(3) 0.5377(2) 0.47348(9) 0.0298(6) Uani 1 1 d . . . . .
H26A H 0.789561 0.484029 0.486278 0.036 Uiso 1 1 calc R U . . .
H26B H 0.768787 0.517003 0.438711 0.036 Uiso 1 1 calc R U . . .
C44 C 0.7304(2) 0.86874(19) 0.84568(10) 0.0267(6) Uani 1 1 d . . . . .
H44A H 0.682747 0.897509 0.826824 0.032 Uiso 1 1 calc R U . . .
H44B H 0.760623 0.913470 0.875712 0.032 Uiso 1 1 calc R U . . .
C48 C 1.2536(2) 0.8376(2) 0.82363(11) 0.0296(6) Uani 1 1 d . . . . .
H48A H 1.324097 0.826009 0.808139 0.036 Uiso 1 1 calc R U . . .
H48B H 1.272099 0.898629 0.845456 0.036 Uiso 1 1 calc R U . . .
C56 C 0.8056(3) 0.7939(2) 0.97281(10) 0.0319(7) Uani 1 1 d . . . . .
H56A H 0.790562 0.821363 1.005507 0.038 Uiso 1 1 calc R U . . .
H56B H 0.811081 0.729560 0.970555 0.038 Uiso 1 1 calc R U . . .
C67 C 0.5245(8) 0.7817(7) 0.7417(4) 0.024(2) Uani 0.6667 1 d D U P A 1
H67 H 0.476596 0.746724 0.758669 0.029 Uiso 0.6667 1 calc R U P A 1
C60 C 1.2914(2) 0.7971(2) 0.89672(11) 0.0301(6) Uani 1 1 d . . . . .
H60A H 1.372975 0.817081 0.891561 0.036 Uiso 1 1 calc R U . . .
H60B H 1.287359 0.743929 0.910720 0.036 Uiso 1 1 calc R U . . .
C53 C 0.6991(2) 0.5889(2) 0.84305(11) 0.0287(6) Uani 1 1 d . . . . .
H53A H 0.654122 0.526782 0.839082 0.034 Uiso 1 1 calc R U . . .
H53B H 0.683948 0.609293 0.813909 0.034 Uiso 1 1 calc R U . . .
C35 C 0.7103(2) 0.5474(2) 0.61690(10) 0.0283(6) Uani 1 1 d . . . . .
H35A H 0.683869 0.601432 0.635379 0.034 Uiso 1 1 calc R U . . .
H35B H 0.676674 0.494252 0.628824 0.034 Uiso 1 1 calc R U . . .
C16 C 0.1179(2) 0.3166(2) 0.90972(10) 0.0282(6) Uani 1 1 d . . . . .
H16A H 0.128187 0.291543 0.937305 0.042 Uiso 1 1 calc R U . . .
H16B H 0.035682 0.305126 0.898805 0.042 Uiso 1 1 calc R U . . .
H16C H 0.147488 0.382252 0.918404 0.042 Uiso 1 1 calc R U . . .
C57 C 1.0004(3) 0.8562(2) 0.99805(9) 0.0290(6) Uani 1 1 d . . . . .
H57A H 1.010612 0.797551 1.004595 0.035 Uiso 1 1 calc R U . . .
H57B H 0.980607 0.895294 1.027337 0.035 Uiso 1 1 calc R U . . .
C72 C 0.4972(10) 0.8604(7) 0.7342(4) 0.0248(19) Uani 0.6667 1 d D U P A 1
H72 H 0.430545 0.880905 0.746202 0.030 Uiso 0.6667 1 calc R U P A 1
C10 C 0.5386(3) 0.2902(2) 0.57481(10) 0.0314(6) Uani 1 1 d . . . . .
H10A H 0.486098 0.327811 0.590597 0.047 Uiso 1 1 calc R U . . .
H10B H 0.515413 0.271597 0.540783 0.047 Uiso 1 1 calc R U . . .
H10C H 0.617597 0.325128 0.580421 0.047 Uiso 1 1 calc R U . . .
C28 C 1.0826(3) 0.6456(2) 0.46837(10) 0.0331(7) Uani 1 1 d . . . . .
H28A H 1.141947 0.628903 0.446933 0.040 Uiso 1 1 calc R U . . .
H28B H 1.063302 0.703457 0.463909 0.040 Uiso 1 1 calc R U . . .
C18 C 0.1645(3) 0.3029(2) 0.80773(10) 0.0326(7) Uani 1 1 d . . . . .
H18A H 0.183671 0.369415 0.815593 0.049 Uiso 1 1 calc R U . . .
H18B H 0.081888 0.283121 0.797516 0.049 Uiso 1 1 calc R U . . .
H18C H 0.209384 0.278284 0.782163 0.049 Uiso 1 1 calc R U . . .
C50 C 1.1668(3) 0.6023(2) 0.83950(11) 0.0301(6) Uani 1 1 d . . . . .
H50A H 1.189363 0.544348 0.824045 0.036 Uiso 1 1 calc R U . . .
H50B H 1.178436 0.610527 0.874152 0.036 Uiso 1 1 calc R U . . .
C55 C 0.7093(3) 0.7995(2) 0.93849(10) 0.0316(7) Uani 1 1 d . . . . .
H55A H 0.634570 0.776316 0.949389 0.038 Uiso 1 1 calc R U . . .
H55B H 0.711253 0.864030 0.938368 0.038 Uiso 1 1 calc R U . . .
C6 C 0.2048(3) 0.3033(2) 0.60433(10) 0.0338(7) Uani 1 1 d . . . . .
H6A H 0.239174 0.363683 0.600715 0.051 Uiso 1 1 calc R U . . .
H6B H 0.122069 0.290536 0.594077 0.051 Uiso 1 1 calc R U . . .
H6C H 0.242235 0.257517 0.584962 0.051 Uiso 1 1 calc R U . . .
C25 C 0.6890(3) 0.5825(2) 0.49397(10) 0.0289(6) Uani 1 1 d . . . . .
H25A H 0.685957 0.636496 0.481197 0.035 Uiso 1 1 calc R U . . .
H25B H 0.614665 0.539840 0.483651 0.035 Uiso 1 1 calc R U . . .
C38 C 0.6805(3) 0.7716(2) 0.55526(11) 0.0319(7) Uani 1 1 d . . . . .
H38A H 0.694130 0.767799 0.521729 0.038 Uiso 1 1 calc R U . . .
H38B H 0.626278 0.813787 0.564290 0.038 Uiso 1 1 calc R U . . .
C11 C 0.3800(3) 0.1230(2) 0.58497(10) 0.0329(7) Uani 1 1 d . . . . .
H11A H 0.374487 0.064193 0.593113 0.049 Uiso 1 1 calc R U . . .
H11B H 0.357372 0.113317 0.551171 0.049 Uiso 1 1 calc R U . . .
H11C H 0.328520 0.158185 0.603299 0.049 Uiso 1 1 calc R U . . .
C69 C 0.6921(7) 0.8010(5) 0.7000(3) 0.0217(16) Uani 0.6667 1 d D U P A 1
C27 C 0.9778(3) 0.5734(2) 0.45663(10) 0.0325(7) Uani 1 1 d . . . . .
H27A H 0.950226 0.562651 0.422869 0.039 Uiso 1 1 calc R U . . .
H27B H 0.996051 0.516078 0.462279 0.039 Uiso 1 1 calc R U . . .
C49 C 1.2394(3) 0.6799(2) 0.82504(11) 0.0312(7) Uani 1 1 d . . . . .
H49A H 1.321797 0.676109 0.830101 0.037 Uiso 1 1 calc R U . . .
H49B H 1.221104 0.673740 0.790853 0.037 Uiso 1 1 calc R U . . .
C39 C 0.8372(3) 0.89309(19) 0.58092(11) 0.0304(6) Uani 1 1 d . . . . .
H39A H 0.780089 0.933741 0.586470 0.037 Uiso 1 1 calc R U . . .
H39B H 0.862821 0.891169 0.548986 0.037 Uiso 1 1 calc R U . . .
C70 C 0.6665(7) 0.8811(5) 0.6917(3) 0.0244(15) Uani 0.6667 1 d D U P A 1
H70 H 0.715183 0.915635 0.674773 0.029 Uiso 0.6667 1 calc R U P A 1
C54 C 0.6633(2) 0.6521(2) 0.88469(11) 0.0303(6) Uani 1 1 d . . . . .
H54A H 0.578286 0.646068 0.881323 0.036 Uiso 1 1 calc R U . . .
H54B H 0.684549 0.633476 0.913778 0.036 Uiso 1 1 calc R U . . .
C32 C 1.1775(2) 0.6580(2) 0.66330(11) 0.0309(6) Uani 1 1 d . . . . .
H32A H 1.195498 0.610182 0.637208 0.037 Uiso 1 1 calc R U . . .
H32B H 1.206842 0.647457 0.693551 0.037 Uiso 1 1 calc R U . . .
C41 C 1.1269(3) 0.9097(2) 0.63692(12) 0.0368(7) Uani 1 1 d . . . . .
H41A H 1.111160 0.893640 0.667248 0.044 Uiso 1 1 calc R U . . .
H41B H 1.147939 0.976644 0.643003 0.044 Uiso 1 1 calc R U . . .
C9 C 0.7646(3) 0.1071(2) 0.66682(11) 0.0316(6) Uani 1 1 d . . . . .
H9A H 0.728873 0.079356 0.690911 0.047 Uiso 1 1 calc R U . . .
H9B H 0.848691 0.113046 0.671370 0.047 Uiso 1 1 calc R U . . .
H9C H 0.736154 0.068641 0.635366 0.047 Uiso 1 1 calc R U . . .
C37 C 0.6299(2) 0.6793(2) 0.56164(11) 0.0304(6) Uani 1 1 d . . . . .
H37A H 0.619292 0.683944 0.595477 0.036 Uiso 1 1 calc R U . . .
H37B H 0.552835 0.658719 0.543750 0.036 Uiso 1 1 calc R U . . .
C29 C 1.2348(3) 0.7181(2) 0.52698(11) 0.0346(7) Uani 1 1 d . . . . .
H29A H 1.225200 0.778356 0.522512 0.041 Uiso 1 1 calc R U . . .
H29B H 1.290986 0.695222 0.505420 0.041 Uiso 1 1 calc R U . . .
C42 C 1.2248(3) 0.8669(2) 0.61657(13) 0.0362(7) Uani 1 1 d . . . . .
H42A H 1.234852 0.878874 0.584972 0.043 Uiso 1 1 calc R U . . .
H42B H 1.296970 0.895871 0.637033 0.043 Uiso 1 1 calc R U . . .
C30 C 1.2792(3) 0.7267(2) 0.57733(11) 0.0337(7) Uani 1 1 d . . . . .
H30A H 1.284841 0.665544 0.581660 0.040 Uiso 1 1 calc R U . . .
H30B H 1.357858 0.763963 0.583424 0.040 Uiso 1 1 calc R U . . .
C31 C 1.2345(3) 0.7496(2) 0.65836(11) 0.0349(7) Uani 1 1 d . . . . .
H31A H 1.211596 0.796654 0.683494 0.042 Uiso 1 1 calc R U . . .
H31B H 1.319254 0.754834 0.663347 0.042 Uiso 1 1 calc R U . . .
C12 C 0.6107(3) 0.1067(2) 0.55934(11) 0.0400(8) Uani 1 1 d . . . . .
H12A H 0.693309 0.132788 0.562892 0.060 Uiso 1 1 calc R U . . .
H12B H 0.580160 0.097483 0.526406 0.060 Uiso 1 1 calc R U . . .
H12C H 0.599430 0.048302 0.568148 0.060 Uiso 1 1 calc R U . . .
F5 F 0.1888(3) -0.0515(3) 0.51745(14) 0.0426(9) Uani 0.5 1 d . . P B -1
C73 C 0.0909(9) -0.0218(10) 0.5117(4) 0.025(3) Uani 0.5 1 d D U P B -1
F6 F 0.0437(3) -0.1373(3) 0.44249(14) 0.0422(9) Uani 0.5 1 d . . P B -1
C75 C -0.0897(11) -0.0384(11) 0.4653(5) 0.031(3) Uani 0.5 1 d D U P B -1
H75 H -0.141495 -0.068992 0.438322 0.038 Uiso 0.5 1 calc R U P B -1
C74 C 0.0129(9) -0.0648(9) 0.4736(4) 0.029(2) Uani 0.5 1 d D U P B -1
F2 F 0.6368(18) 0.6781(13) 0.7260(7) 0.057(6) Uani 0.3333 1 d D U P C 2
F1 F 0.4651(6) 0.7429(5) 0.7642(2) 0.0523(17) Uani 0.3333 1 d D U P C 2
C61 C 0.525(2) 0.7922(15) 0.7368(9) 0.041(8) Uani 0.3333 1 d D U P C 2
C66 C 0.504(2) 0.8730(13) 0.7295(8) 0.025(5) Uani 0.3333 1 d D U P C 2
H66 H 0.443140 0.898316 0.743897 0.029 Uiso 0.3333 1 calc R U P C 2
C62 C 0.615(2) 0.7561(16) 0.7178(9) 0.043(9) Uani 0.3333 1 d D U P C 2
C65 C 0.569(2) 0.9173(14) 0.7022(7) 0.022(4) Uani 0.3333 1 d D U P C 2
H65 H 0.553785 0.973465 0.697560 0.026 Uiso 0.3333 1 calc R U P C 2
C63 C 0.6832(17) 0.8019(13) 0.6910(7) 0.031(6) Uani 0.3333 1 d D U P C 2
H63 H 0.748880 0.779480 0.679099 0.037 Uiso 0.3333 1 calc R U P C 2
C64 C 0.6573(16) 0.8803(12) 0.6811(6) 0.032(5) Uani 0.3333 1 d D U P C 2
H64 H 0.699995 0.908456 0.660001 0.038 Uiso 0.3333 1 calc R U P C 2
C76 C -0.1146(11) 0.0338(12) 0.4975(4) 0.036(3) Uani 0.5 1 d D U P B -1
H76 H -0.186360 0.052521 0.493426 0.043 Uiso 0.5 1 calc R U P B -1
C78 C 0.0655(10) 0.0523(11) 0.5425(5) 0.028(3) Uani 0.5 1 d D U P B -1
H78 H 0.119073 0.084649 0.568679 0.033 Uiso 0.5 1 calc R U P B -1
C77 C -0.0375(9) 0.0799(7) 0.5357(4) 0.024(2) Uani 0.5 1 d D U P B -1
H77 H -0.055469 0.130782 0.557351 0.029 Uiso 0.5 1 calc R U P B -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Fe2 S1 2.2177(7) . ?
Fe2 S2 2.3316(7) . ?
Fe2 N3 1.974(2) . ?
Fe2 N4 1.978(2) . ?
Fe1 S1 2.2053(7) . ?
Fe1 S4 2.3266(7) . ?
Fe1 N2 1.999(2) . ?
Fe1 N1 1.991(2) . ?
K2 O9 2.8260(19) . ?
K2 O10 2.818(2) . ?
K2 O8 2.8114(18) . ?
K2 O11 2.8513(19) . ?
K2 O12 2.8505(19) . ?
K2 O7 2.8386(19) . ?
K2 N8 3.053(2) . ?
K2 N7 3.047(2) . ?
K1 O4 2.8256(19) . ?
K1 O3 2.8483(19) . ?
K1 O5 2.820(2) . ?
K1 O1 2.8079(19) . ?
K1 O6 2.747(2) . ?
K1 O2 2.885(2) . ?
K1 N5 3.042(2) . ?
K1 N6 3.029(2) . ?
S2 S3 2.0418(9) . ?
S4 S3 2.0436(9) . ?
Si7 N4 1.725(2) . ?
Si7 C20 1.869(3) . ?
Si7 C19 1.871(3) . ?
Si7 C21 1.887(3) . ?
Si5 N3 1.723(2) . ?
Si5 C13 1.870(3) . ?
Si5 C14 1.880(3) . ?
Si5 C15 1.887(3) . ?
Si6 N3 1.719(2) . ?
Si6 C17 1.878(3) . ?
Si6 C16 1.886(3) . ?
Si6 C18 1.868(3) . ?
Si1 N1 1.722(2) . ?
Si1 C3 1.867(3) . ?
Si1 C1 1.869(3) . ?
Si1 C2 1.898(3) . ?
Si8 N4 1.718(2) . ?
Si8 C23 1.886(3) . ?
Si8 C24 1.872(3) . ?
Si8 C22 1.878(3) . ?
Si3 N2 1.724(2) . ?
Si3 C8 1.889(3) . ?
Si3 C7 1.858(3) . ?
Si3 C9 1.868(3) . ?
Si2 N1 1.721(2) . ?
Si2 C5 1.865(3) . ?
Si2 C4 1.883(3) . ?
Si2 C6 1.884(3) . ?
Si4 N2 1.726(2) . ?
Si4 C10 1.873(3) . ?
Si4 C11 1.871(3) . ?
Si4 C12 1.887(3) . ?
O9 C51 1.434(3) . ?
O9 C50 1.422(3) . ?
O10 C52 1.417(3) . ?
O10 C53 1.422(3) . ?
O8 C47 1.425(3) . ?
O8 C46 1.414(3) . ?
F3 C68 1.362(8) . ?
O4 C34 1.424(3) . ?
O4 C35 1.422(3) . ?
O11 C58 1.418(3) . ?
O11 C59 1.421(3) . ?
O12 C56 1.424(4) . ?
O12 C57 1.420(3) . ?
O3 C33 1.421(3) . ?
O3 C32 1.420(3) . ?
O7 C45 1.425(3) . ?
O7 C44 1.422(3) . ?
O5 C38 1.416(3) . ?
O5 C39 1.424(3) . ?
O1 C26 1.425(4) . ?
O1 C27 1.421(3) . ?
O6 C40 1.423(3) . ?
O6 C41 1.426(4) . ?
O2 C28 1.427(3) . ?
O2 C29 1.421(4) . ?
N8 C48 1.469(3) . ?
N8 C60 1.462(4) . ?
N8 C49 1.471(4) . ?
N7 C43 1.469(3) . ?
N7 C55 1.469(4) . ?
N7 C54 1.469(4) . ?
N5 C36 1.465(3) . ?
N5 C25 1.468(4) . ?
N5 C37 1.470(4) . ?
N6 C42 1.475(4) . ?
N6 C30 1.471(4) . ?
N6 C31 1.474(4) . ?
F4 C69 1.330(8) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 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 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.496(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C33 1.489(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C57 1.492(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.490(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.502(4) . ?
C68 C67 1.374(9) . ?
C68 C69 1.350(10) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.495(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C39 1.499(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.505(4) . ?
C71 H71 0.9500 . ?
C71 C72 1.377(13) . ?
C71 C70 1.403(11) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C35 1.503(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C25 1.499(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C55 1.504(4) . ?
C67 H67 0.9500 . ?
C67 C72 1.366(12) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.502(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C72 H72 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C27 1.483(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C49 1.502(4) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C37 1.502(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C69 C70 1.386(10) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C70 H70 0.9500 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C31 1.498(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.506(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.504(5) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
F5 C73 1.329(12) . ?
C73 C74 1.372(10) . ?
C73 C78 1.369(15) . ?
F6 C74 1.382(9) . ?
C75 H75 0.9500 . ?
C75 C74 1.368(11) . ?
C75 C76 1.365(16) . ?
F2 C62 1.339(17) . ?
F1 C61 1.368(16) . ?
C61 C66 1.369(18) . ?
C61 C62 1.36(2) . ?
C66 H66 0.9500 . ?
C66 C65 1.345(19) . ?
C62 C63 1.371(19) . ?
C65 H65 0.9500 . ?
C65 C64 1.38(2) . ?
C63 H63 0.9500 . ?
C63 C64 1.381(19) . ?
C64 H64 0.9500 . ?
C76 H76 0.9500 . ?
C76 C77 1.376(11) . ?
C78 H78 0.9500 . ?
C78 C77 1.373(11) . ?
C77 H77 0.9500 . ?

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
S1 Fe2 S2 103.70(3) . . ?
N3 Fe2 S1 110.46(6) . . ?
N3 Fe2 S2 118.46(6) . . ?
N3 Fe2 N4 113.80(8) . . ?
N4 Fe2 S1 115.48(6) . . ?
N4 Fe2 S2 93.91(6) . . ?
S1 Fe1 S4 102.50(3) . . ?
N2 Fe1 S1 120.69(7) . . ?
N2 Fe1 S4 95.62(6) . . ?
N1 Fe1 S1 108.08(6) . . ?
N1 Fe1 S4 120.54(6) . . ?
N1 Fe1 N2 109.71(9) . . ?
O9 K2 O11 101.13(6) . . ?
O9 K2 O12 138.33(6) . . ?
O9 K2 O7 122.10(6) . . ?
O9 K2 N8 59.98(6) . . ?
O9 K2 N7 120.22(6) . . ?
O10 K2 O9 60.29(6) . . ?
O10 K2 O11 129.14(6) . . ?
O10 K2 O12 101.41(6) . . ?
O10 K2 O7 95.75(6) . . ?
O10 K2 N8 120.04(6) . . ?
O10 K2 N7 60.11(6) . . ?
O8 K2 O9 95.18(6) . . ?
O8 K2 O10 131.16(6) . . ?
O8 K2 O11 94.76(6) . . ?
O8 K2 O12 121.21(6) . . ?
O8 K2 O7 60.32(6) . . ?
O8 K2 N8 59.62(6) . . ?
O8 K2 N7 120.76(6) . . ?
O11 K2 N8 60.15(6) . . ?
O11 K2 N7 119.31(6) . . ?
O12 K2 O11 59.59(6) . . ?
O12 K2 N8 119.51(6) . . ?
O12 K2 N7 59.97(6) . . ?
O7 K2 O11 130.07(6) . . ?
O7 K2 O12 95.16(6) . . ?
O7 K2 N8 119.73(6) . . ?
O7 K2 N7 60.68(6) . . ?
N7 K2 N8 179.44(6) . . ?
O4 K1 O3 59.71(6) . . ?
O4 K1 O2 123.80(6) . . ?
O4 K1 N5 60.96(6) . . ?
O4 K1 N6 119.14(6) . . ?
O3 K1 O2 100.00(6) . . ?
O3 K1 N5 120.19(6) . . ?
O3 K1 N6 60.23(6) . . ?
O5 K1 O4 98.10(6) . . ?
O5 K1 O3 123.33(6) . . ?
O5 K1 O2 131.64(6) . . ?
O5 K1 N5 59.33(6) . . ?
O5 K1 N6 122.40(6) . . ?
O1 K1 O4 98.51(6) . . ?
O1 K1 O3 136.71(6) . . ?
O1 K1 O5 94.73(6) . . ?
O1 K1 O2 59.21(6) . . ?
O1 K1 N5 59.55(6) . . ?
O1 K1 N6 118.60(7) . . ?
O6 K1 O4 136.70(6) . . ?
O6 K1 O3 98.02(6) . . ?
O6 K1 O5 61.58(6) . . ?
O6 K1 O1 119.66(6) . . ?
O6 K1 O2 94.74(6) . . ?
O6 K1 N5 120.36(6) . . ?
O6 K1 N6 61.20(6) . . ?
O2 K1 N5 118.43(6) . . ?
O2 K1 N6 59.62(6) . . ?
N6 K1 N5 177.90(7) . . ?
Fe1 S1 Fe2 131.67(3) . . ?
S3 S2 Fe2 106.32(3) . . ?
S3 S4 Fe1 109.88(3) . . ?
N4 Si7 C20 111.29(11) . . ?
N4 Si7 C19 113.17(11) . . ?
N4 Si7 C21 113.56(11) . . ?
C20 Si7 C19 109.25(12) . . ?
C20 Si7 C21 105.97(13) . . ?
C19 Si7 C21 103.05(12) . . ?
S2 S3 S4 107.64(4) . . ?
N3 Si5 C13 112.54(11) . . ?
N3 Si5 C14 111.85(11) . . ?
N3 Si5 C15 114.33(12) . . ?
C13 Si5 C14 106.97(12) . . ?
C13 Si5 C15 103.92(13) . . ?
C14 Si5 C15 106.60(12) . . ?
N3 Si6 C17 115.01(12) . . ?
N3 Si6 C16 113.48(11) . . ?
N3 Si6 C18 110.02(12) . . ?
C17 Si6 C16 102.61(14) . . ?
C18 Si6 C17 107.99(15) . . ?
C18 Si6 C16 107.19(14) . . ?
N1 Si1 C3 112.51(11) . . ?
N1 Si1 C1 113.81(12) . . ?
N1 Si1 C2 113.02(12) . . ?
C3 Si1 C1 104.95(13) . . ?
C3 Si1 C2 105.20(12) . . ?
C1 Si1 C2 106.62(14) . . ?
N4 Si8 C23 113.84(12) . . ?
N4 Si8 C24 113.80(11) . . ?
N4 Si8 C22 112.25(12) . . ?
C24 Si8 C23 102.20(13) . . ?
C24 Si8 C22 106.04(13) . . ?
C22 Si8 C23 107.93(14) . . ?
N2 Si3 C8 111.58(12) . . ?
N2 Si3 C7 116.36(11) . . ?
N2 Si3 C9 111.90(13) . . ?
C7 Si3 C8 102.87(13) . . ?
C7 Si3 C9 105.55(14) . . ?
C9 Si3 C8 107.84(14) . . ?
N1 Si2 C5 114.92(11) . . ?
N1 Si2 C4 113.38(12) . . ?
N1 Si2 C6 112.07(13) . . ?
C5 Si2 C4 105.42(13) . . ?
C5 Si2 C6 105.93(13) . . ?
C4 Si2 C6 104.21(14) . . ?
N2 Si4 C10 111.39(12) . . ?
N2 Si4 C11 114.90(12) . . ?
N2 Si4 C12 115.25(13) . . ?
C10 Si4 C12 107.28(16) . . ?
C11 Si4 C10 106.29(14) . . ?
C11 Si4 C12 100.79(15) . . ?
C51 O9 K2 114.53(15) . . ?
C50 O9 K2 113.40(16) . . ?
C50 O9 C51 111.6(2) . . ?
C52 O10 K2 113.45(16) . . ?
C52 O10 C53 111.5(2) . . ?
C53 O10 K2 116.47(15) . . ?
C47 O8 K2 116.55(15) . . ?
C46 O8 K2 115.93(16) . . ?
C46 O8 C47 112.2(2) . . ?
C34 O4 K1 113.82(15) . . ?
C35 O4 K1 116.11(15) . . ?
C35 O4 C34 111.0(2) . . ?
C58 O11 K2 113.07(16) . . ?
C58 O11 C59 111.9(2) . . ?
C59 O11 K2 114.08(15) . . ?
C56 O12 K2 111.74(16) . . ?
C57 O12 K2 114.21(15) . . ?
C57 O12 C56 111.3(2) . . ?
C33 O3 K1 115.82(15) . . ?
C32 O3 K1 115.04(16) . . ?
C32 O3 C33 111.4(2) . . ?
C45 O7 K2 111.79(16) . . ?
C44 O7 K2 113.03(15) . . ?
C44 O7 C45 111.3(2) . . ?
C38 O5 K1 119.53(16) . . ?
C38 O5 C39 111.7(2) . . ?
C39 O5 K1 110.85(16) . . ?
C26 O1 K1 118.72(15) . . ?
C27 O1 K1 118.99(16) . . ?
C27 O1 C26 111.9(2) . . ?
C40 O6 K1 114.58(16) . . ?
C40 O6 C41 111.0(2) . . ?
C41 O6 K1 115.36(17) . . ?
C28 O2 K1 111.36(16) . . ?
C29 O2 K1 116.46(16) . . ?
C29 O2 C28 111.5(2) . . ?
Si5 N3 Fe2 116.52(11) . . ?
Si6 N3 Fe2 122.92(11) . . ?
Si6 N3 Si5 119.23(12) . . ?
Si7 N4 Fe2 118.35(11) . . ?
Si8 N4 Fe2 117.78(11) . . ?
Si8 N4 Si7 123.03(12) . . ?
Si3 N2 Fe1 125.96(12) . . ?
Si3 N2 Si4 117.58(12) . . ?
Si4 N2 Fe1 116.41(11) . . ?
Si1 N1 Fe1 113.03(11) . . ?
Si2 N1 Fe1 127.90(12) . . ?
Si2 N1 Si1 118.47(12) . . ?
C48 N8 K2 109.49(16) . . ?
C48 N8 C49 110.3(2) . . ?
C60 N8 K2 108.00(15) . . ?
C60 N8 C48 109.7(2) . . ?
C60 N8 C49 110.1(2) . . ?
C49 N8 K2 109.19(17) . . ?
C43 N7 K2 108.21(15) . . ?
C43 N7 C55 110.5(2) . . ?
C43 N7 C54 110.1(2) . . ?
C55 N7 K2 109.44(16) . . ?
C55 N7 C54 109.9(2) . . ?
C54 N7 K2 108.61(16) . . ?
C36 N5 K1 107.25(16) . . ?
C36 N5 C25 109.8(2) . . ?
C36 N5 C37 111.1(2) . . ?
C25 N5 K1 109.79(17) . . ?
C25 N5 C37 109.5(2) . . ?
C37 N5 K1 109.36(16) . . ?
C42 N6 K1 107.67(17) . . ?
C30 N6 K1 110.52(17) . . ?
C30 N6 C42 109.6(2) . . ?
C30 N6 C31 109.8(2) . . ?
C31 N6 K1 109.45(17) . . ?
C31 N6 C42 109.8(2) . . ?
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 . . ?
Si7 C20 H20A 109.5 . . ?
Si7 C20 H20B 109.5 . . ?
Si7 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si7 C19 H19A 109.5 . . ?
Si7 C19 H19B 109.5 . . ?
Si7 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si5 C13 H13A 109.5 . . ?
Si5 C13 H13B 109.5 . . ?
Si5 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
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 . . ?
Si5 C14 H14A 109.5 . . ?
Si5 C14 H14B 109.5 . . ?
Si5 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si8 C23 H23A 109.5 . . ?
Si8 C23 H23B 109.5 . . ?
Si8 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O8 C47 H47A 109.9 . . ?
O8 C47 H47B 109.9 . . ?
O8 C47 C48 108.7(2) . . ?
H47A C47 H47B 108.3 . . ?
C48 C47 H47A 109.9 . . ?
C48 C47 H47B 109.9 . . ?
O4 C34 H34A 109.8 . . ?
O4 C34 H34B 109.8 . . ?
O4 C34 C33 109.5(2) . . ?
H34A C34 H34B 108.2 . . ?
C33 C34 H34A 109.8 . . ?
C33 C34 H34B 109.8 . . ?
Si5 C15 H15A 109.5 . . ?
Si5 C15 H15B 109.5 . . ?
Si5 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
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 . . ?
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 . . ?
O11 C58 H58A 110.1 . . ?
O11 C58 H58B 110.1 . . ?
O11 C58 C57 108.1(2) . . ?
H58A C58 H58B 108.4 . . ?
C57 C58 H58A 110.1 . . ?
C57 C58 H58B 110.1 . . ?
Si8 C24 H24A 109.5 . . ?
Si8 C24 H24B 109.5 . . ?
Si8 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O3 C33 C34 109.4(2) . . ?
O3 C33 H33A 109.8 . . ?
O3 C33 H33B 109.8 . . ?
C34 C33 H33A 109.8 . . ?
C34 C33 H33B 109.8 . . ?
H33A C33 H33B 108.2 . . ?
O9 C51 H51A 110.0 . . ?
O9 C51 H51B 110.0 . . ?
O9 C51 C52 108.6(2) . . ?
H51A C51 H51B 108.3 . . ?
C52 C51 H51A 110.0 . . ?
C52 C51 H51B 110.0 . . ?
Si3 C8 H8A 109.5 . . ?
Si3 C8 H8B 109.5 . . ?
Si3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si7 C21 H21A 109.5 . . ?
Si7 C21 H21B 109.5 . . ?
Si7 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O11 C59 H59A 110.0 . . ?
O11 C59 H59B 110.0 . . ?
O11 C59 C60 108.4(2) . . ?
H59A C59 H59B 108.4 . . ?
C60 C59 H59A 110.0 . . ?
C60 C59 H59B 110.0 . . ?
F3 C68 C67 119.8(8) . . ?
C69 C68 F3 118.0(6) . . ?
C69 C68 C67 122.2(8) . . ?
O7 C45 H45A 109.7 . . ?
O7 C45 H45B 109.7 . . ?
O7 C45 C46 109.6(2) . . ?
H45A C45 H45B 108.2 . . ?
C46 C45 H45A 109.7 . . ?
C46 C45 H45B 109.7 . . ?
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 . . ?
O6 C40 H40A 110.0 . . ?
O6 C40 H40B 110.0 . . ?
O6 C40 C39 108.5(2) . . ?
H40A C40 H40B 108.4 . . ?
C39 C40 H40A 110.0 . . ?
C39 C40 H40B 110.0 . . ?
Si8 C22 H22A 109.5 . . ?
Si8 C22 H22B 109.5 . . ?
Si8 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si3 C7 H7A 109.5 . . ?
Si3 C7 H7B 109.5 . . ?
Si3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N7 C43 H43A 108.9 . . ?
N7 C43 H43B 108.9 . . ?
N7 C43 C44 113.5(2) . . ?
H43A C43 H43B 107.7 . . ?
C44 C43 H43A 108.9 . . ?
C44 C43 H43B 108.9 . . ?
C72 C71 H71 119.6 . . ?
C72 C71 C70 120.8(9) . . ?
C70 C71 H71 119.6 . . ?
O10 C52 C51 109.3(2) . . ?
O10 C52 H52A 109.8 . . ?
O10 C52 H52B 109.8 . . ?
C51 C52 H52A 109.8 . . ?
C51 C52 H52B 109.8 . . ?
H52A C52 H52B 108.3 . . ?
O8 C46 C45 108.8(2) . . ?
O8 C46 H46A 109.9 . . ?
O8 C46 H46B 109.9 . . ?
C45 C46 H46A 109.9 . . ?
C45 C46 H46B 109.9 . . ?
H46A C46 H46B 108.3 . . ?
Si6 C17 H17A 109.5 . . ?
Si6 C17 H17B 109.5 . . ?
Si6 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N5 C36 H36A 108.7 . . ?
N5 C36 H36B 108.7 . . ?
N5 C36 C35 114.3(2) . . ?
H36A C36 H36B 107.6 . . ?
C35 C36 H36A 108.7 . . ?
C35 C36 H36B 108.7 . . ?
O1 C26 H26A 109.9 . . ?
O1 C26 H26B 109.9 . . ?
O1 C26 C25 109.0(2) . . ?
H26A C26 H26B 108.3 . . ?
C25 C26 H26A 109.9 . . ?
C25 C26 H26B 109.9 . . ?
O7 C44 C43 109.2(2) . . ?
O7 C44 H44A 109.8 . . ?
O7 C44 H44B 109.8 . . ?
C43 C44 H44A 109.8 . . ?
C43 C44 H44B 109.8 . . ?
H44A C44 H44B 108.3 . . ?
N8 C48 C47 113.5(2) . . ?
N8 C48 H48A 108.9 . . ?
N8 C48 H48B 108.9 . . ?
C47 C48 H48A 108.9 . . ?
C47 C48 H48B 108.9 . . ?
H48A C48 H48B 107.7 . . ?
O12 C56 H56A 110.1 . . ?
O12 C56 H56B 110.1 . . ?
O12 C56 C55 108.2(2) . . ?
H56A C56 H56B 108.4 . . ?
C55 C56 H56A 110.1 . . ?
C55 C56 H56B 110.1 . . ?
C68 C67 H67 120.3 . . ?
C72 C67 C68 119.5(10) . . ?
C72 C67 H67 120.3 . . ?
N8 C60 C59 112.9(2) . . ?
N8 C60 H60A 109.0 . . ?
N8 C60 H60B 109.0 . . ?
C59 C60 H60A 109.0 . . ?
C59 C60 H60B 109.0 . . ?
H60A C60 H60B 107.8 . . ?
O10 C53 H53A 109.9 . . ?
O10 C53 H53B 109.9 . . ?
O10 C53 C54 108.9(2) . . ?
H53A C53 H53B 108.3 . . ?
C54 C53 H53A 109.9 . . ?
C54 C53 H53B 109.9 . . ?
O4 C35 C36 110.0(2) . . ?
O4 C35 H35A 109.7 . . ?
O4 C35 H35B 109.7 . . ?
C36 C35 H35A 109.7 . . ?
C36 C35 H35B 109.7 . . ?
H35A C35 H35B 108.2 . . ?
Si6 C16 H16A 109.5 . . ?
Si6 C16 H16B 109.5 . . ?
Si6 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O12 C57 C58 108.6(2) . . ?
O12 C57 H57A 110.0 . . ?
O12 C57 H57B 110.0 . . ?
C58 C57 H57A 110.0 . . ?
C58 C57 H57B 110.0 . . ?
H57A C57 H57B 108.4 . . ?
C71 C72 H72 120.2 . . ?
C67 C72 C71 119.5(10) . . ?
C67 C72 H72 120.2 . . ?
Si4 C10 H10A 109.5 . . ?
Si4 C10 H10B 109.5 . . ?
Si4 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O2 C28 H28A 109.7 . . ?
O2 C28 H28B 109.7 . . ?
O2 C28 C27 110.0(2) . . ?
H28A C28 H28B 108.2 . . ?
C27 C28 H28A 109.7 . . ?
C27 C28 H28B 109.7 . . ?
Si6 C18 H18A 109.5 . . ?
Si6 C18 H18B 109.5 . . ?
Si6 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O9 C50 H50A 110.0 . . ?
O9 C50 H50B 110.0 . . ?
O9 C50 C49 108.5(2) . . ?
H50A C50 H50B 108.4 . . ?
C49 C50 H50A 110.0 . . ?
C49 C50 H50B 110.0 . . ?
N7 C55 C56 113.3(2) . . ?
N7 C55 H55A 108.9 . . ?
N7 C55 H55B 108.9 . . ?
C56 C55 H55A 108.9 . . ?
C56 C55 H55B 108.9 . . ?
H55A C55 H55B 107.7 . . ?
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 . . ?
N5 C25 C26 113.7(2) . . ?
N5 C25 H25A 108.8 . . ?
N5 C25 H25B 108.8 . . ?
C26 C25 H25A 108.8 . . ?
C26 C25 H25B 108.8 . . ?
H25A C25 H25B 107.7 . . ?
O5 C38 H38A 109.9 . . ?
O5 C38 H38B 109.9 . . ?
O5 C38 C37 108.7(2) . . ?
H38A C38 H38B 108.3 . . ?
C37 C38 H38A 109.9 . . ?
C37 C38 H38B 109.9 . . ?
Si4 C11 H11A 109.5 . . ?
Si4 C11 H11B 109.5 . . ?
Si4 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
F4 C69 C68 119.9(6) . . ?
F4 C69 C70 120.4(7) . . ?
C68 C69 C70 119.7(7) . . ?
O1 C27 C28 109.0(2) . . ?
O1 C27 H27A 109.9 . . ?
O1 C27 H27B 109.9 . . ?
C28 C27 H27A 109.9 . . ?
C28 C27 H27B 109.9 . . ?
H27A C27 H27B 108.3 . . ?
N8 C49 C50 113.4(2) . . ?
N8 C49 H49A 108.9 . . ?
N8 C49 H49B 108.9 . . ?
C50 C49 H49A 108.9 . . ?
C50 C49 H49B 108.9 . . ?
H49A C49 H49B 107.7 . . ?
O5 C39 C40 108.7(2) . . ?
O5 C39 H39A 110.0 . . ?
O5 C39 H39B 110.0 . . ?
C40 C39 H39A 110.0 . . ?
C40 C39 H39B 110.0 . . ?
H39A C39 H39B 108.3 . . ?
C71 C70 H70 120.9 . . ?
C69 C70 C71 118.3(8) . . ?
C69 C70 H70 120.9 . . ?
N7 C54 C53 113.7(2) . . ?
N7 C54 H54A 108.8 . . ?
N7 C54 H54B 108.8 . . ?
C53 C54 H54A 108.8 . . ?
C53 C54 H54B 108.8 . . ?
H54A C54 H54B 107.7 . . ?
O3 C32 H32A 109.8 . . ?
O3 C32 H32B 109.8 . . ?
O3 C32 C31 109.3(2) . . ?
H32A C32 H32B 108.3 . . ?
C31 C32 H32A 109.8 . . ?
C31 C32 H32B 109.8 . . ?
O6 C41 H41A 109.9 . . ?
O6 C41 H41B 109.9 . . ?
O6 C41 C42 108.9(2) . . ?
H41A C41 H41B 108.3 . . ?
C42 C41 H41A 109.9 . . ?
C42 C41 H41B 109.9 . . ?
Si3 C9 H9A 109.5 . . ?
Si3 C9 H9B 109.5 . . ?
Si3 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N5 C37 C38 113.3(3) . . ?
N5 C37 H37A 108.9 . . ?
N5 C37 H37B 108.9 . . ?
C38 C37 H37A 108.9 . . ?
C38 C37 H37B 108.9 . . ?
H37A C37 H37B 107.7 . . ?
O2 C29 H29A 109.8 . . ?
O2 C29 H29B 109.8 . . ?
O2 C29 C30 109.6(2) . . ?
H29A C29 H29B 108.2 . . ?
C30 C29 H29A 109.8 . . ?
C30 C29 H29B 109.8 . . ?
N6 C42 C41 113.1(3) . . ?
N6 C42 H42A 109.0 . . ?
N6 C42 H42B 109.0 . . ?
C41 C42 H42A 109.0 . . ?
C41 C42 H42B 109.0 . . ?
H42A C42 H42B 107.8 . . ?
N6 C30 C29 113.5(3) . . ?
N6 C30 H30A 108.9 . . ?
N6 C30 H30B 108.9 . . ?
C29 C30 H30A 108.9 . . ?
C29 C30 H30B 108.9 . . ?
H30A C30 H30B 107.7 . . ?
N6 C31 C32 114.1(2) . . ?
N6 C31 H31A 108.7 . . ?
N6 C31 H31B 108.7 . . ?
C32 C31 H31A 108.7 . . ?
C32 C31 H31B 108.7 . . ?
H31A C31 H31B 107.6 . . ?
Si4 C12 H12A 109.5 . . ?
Si4 C12 H12B 109.5 . . ?
Si4 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
F5 C73 C74 119.9(10) . . ?
F5 C73 C78 122.0(7) . . ?
C78 C73 C74 118.1(10) . . ?
C74 C75 H75 121.3 . . ?
C76 C75 H75 121.3 . . ?
C76 C75 C74 117.4(11) . . ?
C73 C74 F6 116.3(10) . . ?
C75 C74 C73 123.3(11) . . ?
C75 C74 F6 120.5(9) . . ?
F1 C61 C66 125.3(16) . . ?
C62 C61 F1 114.1(14) . . ?
C62 C61 C66 120.6(17) . . ?
C61 C66 H66 119.4 . . ?
C65 C66 C61 121(2) . . ?
C65 C66 H66 119.4 . . ?
F2 C62 C61 120.3(16) . . ?
F2 C62 C63 121.0(17) . . ?
C61 C62 C63 118.7(18) . . ?
C66 C65 H65 120.3 . . ?
C66 C65 C64 119(2) . . ?
C64 C65 H65 120.3 . . ?
C62 C63 H63 119.7 . . ?
C62 C63 C64 120.5(19) . . ?
C64 C63 H63 119.7 . . ?
C65 C64 C63 119.5(17) . . ?
C65 C64 H64 120.3 . . ?
C63 C64 H64 120.3 . . ?
C75 C76 H76 119.5 . . ?
C75 C76 C77 121.1(11) . . ?
C77 C76 H76 119.5 . . ?
C73 C78 H78 120.0 . . ?
C73 C78 C77 120.1(10) . . ?
C77 C78 H78 120.0 . . ?
C76 C77 H77 120.0 . . ?
C78 C77 C76 120.0(11) . . ?
C78 C77 H77 120.0 . . ?

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
K2 O9 C51 C52 46.7(3) . . . . ?
K2 O9 C50 C49 -62.2(2) . . . . ?
K2 O10 C52 C51 52.4(2) . . . . ?
K2 O10 C53 C54 -55.2(2) . . . . ?
K2 O8 C47 C48 -57.3(3) . . . . ?
K2 O8 C46 C45 45.0(3) . . . . ?
K2 O11 C58 C57 53.5(2) . . . . ?
K2 O11 C59 C60 -57.8(2) . . . . ?
K2 O12 C56 C55 -63.8(3) . . . . ?
K2 O12 C57 C58 48.9(3) . . . . ?
K2 O7 C45 C46 53.3(3) . . . . ?
K2 O7 C44 C43 -59.4(2) . . . . ?
K2 N8 C48 C47 -38.7(3) . . . . ?
K2 N8 C60 C59 -43.5(3) . . . . ?
K2 N8 C49 C50 -35.8(3) . . . . ?
K2 N7 C43 C44 -39.5(3) . . . . ?
K2 N7 C55 C56 -35.4(3) . . . . ?
K2 N7 C54 C53 -41.3(3) . . . . ?
K1 O4 C34 C33 -52.9(2) . . . . ?
K1 O4 C35 C36 51.1(3) . . . . ?
K1 O3 C33 C34 -43.3(3) . . . . ?
K1 O3 C32 C31 56.0(3) . . . . ?
K1 O5 C38 C37 50.1(3) . . . . ?
K1 O5 C39 C40 -52.2(2) . . . . ?
K1 O1 C26 C25 52.2(2) . . . . ?
K1 O1 C27 C28 -39.7(3) . . . . ?
K1 O6 C40 C39 -48.8(3) . . . . ?
K1 O6 C41 C42 58.7(3) . . . . ?
K1 O2 C28 C27 -54.9(3) . . . . ?
K1 O2 C29 C30 51.8(3) . . . . ?
K1 N5 C36 C35 44.4(3) . . . . ?
K1 N5 C25 C26 41.0(3) . . . . ?
K1 N5 C37 C38 44.1(3) . . . . ?
K1 N6 C42 C41 39.0(3) . . . . ?
K1 N6 C30 C29 42.5(3) . . . . ?
K1 N6 C31 C32 39.3(3) . . . . ?
O9 C51 C52 O10 -66.8(3) . . . . ?
O9 C50 C49 N8 67.1(3) . . . . ?
O10 C53 C54 N7 66.2(3) . . . . ?
O8 C47 C48 N8 64.9(3) . . . . ?
F3 C68 C67 C72 177.9(10) . . . . ?
F3 C68 C69 F4 0.6(14) . . . . ?
F3 C68 C69 C70 -178.0(9) . . . . ?
O4 C34 C33 O3 64.4(3) . . . . ?
O11 C58 C57 O12 -69.2(3) . . . . ?
O11 C59 C60 N8 70.7(3) . . . . ?
O12 C56 C55 N7 68.6(3) . . . . ?
O3 C32 C31 N6 -65.6(3) . . . . ?
O7 C45 C46 O8 -66.6(3) . . . . ?
O5 C38 C37 N5 -63.6(3) . . . . ?
O1 C26 C25 N5 -62.8(3) . . . . ?
O6 C40 C39 O5 68.9(3) . . . . ?
O6 C41 C42 N6 -66.9(4) . . . . ?
O2 C28 C27 O1 63.4(3) . . . . ?
O2 C29 C30 N6 -64.6(3) . . . . ?
N7 C43 C44 O7 69.1(3) . . . . ?
N5 C36 C35 O4 -66.9(3) . . . . ?
F4 C69 C70 C71 -179.1(9) . . . . ?
C3 Si1 N1 Fe1 22.86(15) . . . . ?
C3 Si1 N1 Si2 -165.37(13) . . . . ?
C20 Si7 N4 Fe2 -57.47(15) . . . . ?
C20 Si7 N4 Si8 111.76(15) . . . . ?
C19 Si7 N4 Fe2 66.01(15) . . . . ?
C19 Si7 N4 Si8 -124.76(14) . . . . ?
C13 Si5 N3 Fe2 2.51(16) . . . . ?
C13 Si5 N3 Si6 -164.73(13) . . . . ?
C5 Si2 N1 Fe1 12.76(19) . . . . ?
C5 Si2 N1 Si1 -157.63(13) . . . . ?
C14 Si5 N3 Fe2 -117.96(13) . . . . ?
C14 Si5 N3 Si6 74.80(16) . . . . ?
C23 Si8 N4 Fe2 119.34(14) . . . . ?
C23 Si8 N4 Si7 -49.94(19) . . . . ?
C47 O8 C46 C45 -177.7(2) . . . . ?
C34 O4 C35 C36 -176.9(2) . . . . ?
C15 Si5 N3 Fe2 120.77(13) . . . . ?
C15 Si5 N3 Si6 -46.47(17) . . . . ?
C1 Si1 N1 Fe1 -96.35(14) . . . . ?
C1 Si1 N1 Si2 75.42(17) . . . . ?
C2 Si1 N1 Fe1 141.84(12) . . . . ?
C2 Si1 N1 Si2 -46.39(17) . . . . ?
C58 O11 C59 C60 172.2(2) . . . . ?
C24 Si8 N4 Fe2 2.76(17) . . . . ?
C24 Si8 N4 Si7 -166.52(14) . . . . ?
C33 O3 C32 C31 -169.6(2) . . . . ?
C51 O9 C50 C49 166.7(2) . . . . ?
C8 Si3 N2 Fe1 -140.12(15) . . . . ?
C8 Si3 N2 Si4 42.37(18) . . . . ?
C21 Si7 N4 Fe2 -176.95(13) . . . . ?
C21 Si7 N4 Si8 -7.72(19) . . . . ?
C59 O11 C58 C57 -176.0(2) . . . . ?
C68 C67 C72 C71 0.7(18) . . . . ?
C68 C69 C70 C71 -0.4(14) . . . . ?
C45 O7 C44 C43 173.8(2) . . . . ?
C4 Si2 N1 Fe1 134.12(15) . . . . ?
C4 Si2 N1 Si1 -36.27(18) . . . . ?
C40 O6 C41 C42 -168.9(3) . . . . ?
C22 Si8 N4 Fe2 -117.67(14) . . . . ?
C22 Si8 N4 Si7 73.04(17) . . . . ?
C7 Si3 N2 Fe1 -22.5(2) . . . . ?
C7 Si3 N2 Si4 159.98(14) . . . . ?
C43 N7 C55 C56 -154.5(3) . . . . ?
C43 N7 C54 C53 77.0(3) . . . . ?
C52 O10 C53 C54 172.4(2) . . . . ?
C46 O8 C47 C48 165.7(2) . . . . ?
C17 Si6 N3 Fe2 46.49(18) . . . . ?
C17 Si6 N3 Si5 -147.13(15) . . . . ?
C36 N5 C25 C26 -76.7(3) . . . . ?
C36 N5 C37 C38 162.3(2) . . . . ?
C26 O1 C27 C28 175.7(2) . . . . ?
C44 O7 C45 C46 -179.3(2) . . . . ?
C48 N8 C60 C59 75.7(3) . . . . ?
C48 N8 C49 C50 -156.2(3) . . . . ?
C56 O12 C57 C58 176.5(2) . . . . ?
C67 C68 C69 F4 178.8(9) . . . . ?
C67 C68 C69 C70 0.2(16) . . . . ?
C60 N8 C48 C47 -157.1(2) . . . . ?
C60 N8 C49 C50 82.6(3) . . . . ?
C53 O10 C52 C51 -173.8(2) . . . . ?
C35 O4 C34 C33 173.9(2) . . . . ?
C16 Si6 N3 Fe2 164.22(14) . . . . ?
C16 Si6 N3 Si5 -29.40(18) . . . . ?
C57 O12 C56 C55 167.2(2) . . . . ?
C72 C71 C70 C69 0.8(16) . . . . ?
C10 Si4 N2 Fe1 92.36(15) . . . . ?
C10 Si4 N2 Si3 -89.89(16) . . . . ?
C28 O2 C29 C30 -179.0(2) . . . . ?
C18 Si6 N3 Fe2 -75.70(17) . . . . ?
C18 Si6 N3 Si5 90.68(16) . . . . ?
C50 O9 C51 C52 177.3(2) . . . . ?
C55 N7 C43 C44 80.3(3) . . . . ?
C55 N7 C54 C53 -161.0(2) . . . . ?
C6 Si2 N1 Fe1 -108.23(17) . . . . ?
C6 Si2 N1 Si1 81.38(17) . . . . ?
C25 N5 C36 C35 163.7(3) . . . . ?
C25 N5 C37 C38 -76.2(3) . . . . ?
C38 O5 C39 C40 171.8(2) . . . . ?
C11 Si4 N2 Fe1 -28.57(19) . . . . ?
C11 Si4 N2 Si3 149.19(15) . . . . ?
C69 C68 C67 C72 -0.3(17) . . . . ?
C27 O1 C26 C25 -163.2(2) . . . . ?
C49 N8 C48 C47 81.5(3) . . . . ?
C49 N8 C60 C59 -162.7(2) . . . . ?
C39 O5 C38 C37 -178.1(2) . . . . ?
C70 C71 C72 C67 -0.9(18) . . . . ?
C54 N7 C43 C44 -158.1(2) . . . . ?
C54 N7 C55 C56 83.7(3) . . . . ?
C32 O3 C33 C34 -177.3(2) . . . . ?
C41 O6 C40 C39 178.3(3) . . . . ?
C9 Si3 N2 Fe1 98.94(17) . . . . ?
C9 Si3 N2 Si4 -78.57(17) . . . . ?
C37 N5 C36 C35 -75.1(3) . . . . ?
C37 N5 C25 C26 161.1(2) . . . . ?
C29 O2 C28 C27 173.2(2) . . . . ?
C42 N6 C30 C29 -76.0(3) . . . . ?
C42 N6 C31 C32 157.3(3) . . . . ?
C30 N6 C42 C41 159.2(3) . . . . ?
C30 N6 C31 C32 -82.1(3) . . . . ?
C31 N6 C42 C41 -80.1(3) . . . . ?
C31 N6 C30 C29 163.3(3) . . . . ?
C12 Si4 N2 Fe1 -145.13(15) . . . . ?
C12 Si4 N2 Si3 32.6(2) . . . . ?
F5 C73 C74 F6 -1.0(19) . . . . ?
F5 C73 C74 C75 179.9(14) . . . . ?
F5 C73 C78 C77 -179.0(13) . . . . ?
C73 C78 C77 C76 -1(2) . . . . ?
C75 C76 C77 C78 -1(2) . . . . ?
C74 C73 C78 C77 2(2) . . . . ?
C74 C75 C76 C77 2(2) . . . . ?
F2 C62 C63 C64 177(2) . . . . ?
F1 C61 C66 C65 179(2) . . . . ?
F1 C61 C62 F2 1(4) . . . . ?
F1 C61 C62 C63 -178(2) . . . . ?
C61 C66 C65 C64 0(4) . . . . ?
C61 C62 C63 C64 -4(4) . . . . ?
C66 C61 C62 F2 178(3) . . . . ?
C66 C61 C62 C63 -1(4) . . . . ?
C66 C65 C64 C63 -5(3) . . . . ?
C62 C61 C66 C65 2(5) . . . . ?
C62 C63 C64 C65 6(3) . . . . ?
C76 C75 C74 C73 -1(2) . . . . ?
C76 C75 C74 F6 180.0(13) . . . . ?
C78 C73 C74 F6 177.8(13) . . . . ?
C78 C73 C74 C75 -1(2) . . . . ?

_smtbx_masks_special_details     ?
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 0.032 -0.083 0.261 28.1 0.0 ?
2 -0.032 0.083 0.739 28.1 0.0 ?
3 0.000 0.500 0.000 198.6 59.3 '1 C6H4F2'
4 0.466 0.915 0.580 21.5 0.3 ?
5 0.534 0.085 0.420 21.5 0.2 ?

_smtbx_masks_void_probe_radius   1.3
_smtbx_masks_void_truncation_radius 1.3
