# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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. 
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data_k(18c6)_febr(1a)
_database_code_depnum_ccdc_archive 'CCDC 1858772'
_audit_update_record             
;
2018-11-08 deposited with the CCDC.
2019-01-14 downloaded from the CCDC.
;
_audit_creation_date             2018-11-07
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H60 Br Fe K N2 O6 Si4'
_chemical_formula_sum            'C24 H60 Br Fe K N2 O6 Si4'
_chemical_formula_weight         759.96
_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'
Br Br -0.2901 2.4595 '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                   11.8367(6)
_cell_length_b                   12.8422(7)
_cell_length_c                   15.1912(9)
_cell_angle_alpha                81.153(2)
_cell_angle_beta                 72.566(2)
_cell_angle_gamma                65.531(2)
_cell_volume                     2004.08(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9950
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      26.13
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   0.767
_shelx_estimated_absorpt_T_min   0.447
_exptl_absorpt_coefficient_mu    1.629
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6253
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1523 before and 0.0593 after correction.
The Ratio of minimum to maximum transmission is 0.8390.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.589
_exptl_crystal_size_mid          0.236
_exptl_crystal_size_min          0.172
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            45143
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.170
_diffrn_reflns_theta_min         2.139
_diffrn_ambient_temperature      100.01
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6550
_reflns_number_total             7988
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         7988
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0308
_refine_ls_restrained_S_all      1.029
_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)+(0.0201P)²+1.2151P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0624
_refine_ls_wR_factor_ref         0.0667
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: Br2(0.66667) Br1(0.33333)
3.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,
 H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B),
 C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B)
3.b Idealised Me refined as rotating group:
 C1(H1B,H1A,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,
 H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C),
 C10(H10A,H10B,H10C), C11(H11B,H11A,H11C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.29164(3) 0.71132(2) 0.23887(2) 0.01490(8) Uani 1 1 d . . . . .
K1 K 0.30343(4) 0.12018(4) 0.25540(3) 0.01733(10) Uani 1 1 d . . . . .
Si1 Si 0.57426(5) 0.52859(5) 0.20312(4) 0.01829(13) Uani 1 1 d . . . . .
Si2 Si 0.48497(5) 0.70660(5) 0.34423(4) 0.02112(14) Uani 1 1 d . . . . .
Si3 Si 0.15544(5) 0.54101(5) 0.31414(4) 0.01555(12) Uani 1 1 d . . . . .
Si4 Si 0.08876(5) 0.69294(5) 0.15075(4) 0.01923(13) Uani 1 1 d . . . . .
O1 O 0.39914(14) 0.10266(12) 0.41448(10) 0.0252(3) Uani 1 1 d . . . . .
O2 O 0.13294(15) 0.17555(13) 0.43551(11) 0.0290(4) Uani 1 1 d . . . . .
O3 O 0.03915(14) 0.20391(13) 0.28262(12) 0.0293(4) Uani 1 1 d . . . . .
O4 O 0.19504(15) 0.21834(13) 0.10599(11) 0.0288(4) Uani 1 1 d . . . . .
O5 O 0.46331(14) 0.12466(13) 0.07949(10) 0.0265(3) Uani 1 1 d . . . . .
O6 O 0.54319(13) 0.13246(12) 0.23487(11) 0.0244(3) Uani 1 1 d . . . . .
N1 N 0.45869(15) 0.64195(13) 0.26652(12) 0.0153(4) Uani 1 1 d . . . . .
N2 N 0.17497(14) 0.64366(13) 0.23161(11) 0.0148(3) Uani 1 1 d . . . . .
C1 C 0.3332(2) 0.7756(2) 0.43616(17) 0.0343(6) Uani 1 1 d . . . . .
H1B H 0.351149 0.811172 0.480166 0.051 Uiso 1 1 calc GR . . . .
H1A H 0.300666 0.717430 0.468601 0.051 Uiso 1 1 calc GR . . . .
H1C H 0.268506 0.834214 0.407713 0.051 Uiso 1 1 calc GR . . . .
C2 C 0.6033(2) 0.6047(2) 0.40786(18) 0.0366(6) Uani 1 1 d . . . . .
H2A H 0.571203 0.547153 0.442337 0.055 Uiso 1 1 calc GR . . . .
H2B H 0.614527 0.647034 0.450876 0.055 Uiso 1 1 calc GR . . . .
H2C H 0.686155 0.566771 0.363623 0.055 Uiso 1 1 calc GR . . . .
C3 C 0.5448(2) 0.8211(2) 0.28720(18) 0.0342(6) Uani 1 1 d . . . . .
H3A H 0.635910 0.785640 0.254331 0.051 Uiso 1 1 calc GR . . . .
H3B H 0.534515 0.871062 0.334166 0.051 Uiso 1 1 calc GR . . . .
H3C H 0.495178 0.866340 0.243281 0.051 Uiso 1 1 calc GR . . . .
C4 C 0.6058(2) 0.38879(19) 0.27077(19) 0.0337(6) Uani 1 1 d . . . . .
H4A H 0.640182 0.390246 0.321579 0.051 Uiso 1 1 calc GR . . . .
H4B H 0.668397 0.326191 0.230199 0.051 Uiso 1 1 calc GR . . . .
H4C H 0.525325 0.376963 0.295856 0.051 Uiso 1 1 calc GR . . . .
C5 C 0.7322(2) 0.5446(2) 0.15508(17) 0.0290(5) Uani 1 1 d . . . . .
H5A H 0.719420 0.616356 0.118287 0.043 Uiso 1 1 calc GR . . . .
H5B H 0.793113 0.480076 0.115920 0.043 Uiso 1 1 calc GR . . . .
H5C H 0.766605 0.545849 0.205949 0.043 Uiso 1 1 calc GR . . . .
C6 C 0.5227(2) 0.5133(2) 0.10297(17) 0.0361(6) Uani 1 1 d . . . . .
H6A H 0.442406 0.500784 0.125419 0.054 Uiso 1 1 calc GR . . . .
H6B H 0.589607 0.447842 0.067164 0.054 Uiso 1 1 calc GR . . . .
H6C H 0.508952 0.583140 0.063677 0.054 Uiso 1 1 calc GR . . . .
C7 C -0.0744(2) 0.8068(2) 0.19722(19) 0.0397(6) Uani 1 1 d . . . . .
H7A H -0.124330 0.774415 0.248661 0.060 Uiso 1 1 calc GR . . . .
H7B H -0.119187 0.835518 0.148271 0.060 Uiso 1 1 calc GR . . . .
H7C H -0.064680 0.869877 0.218965 0.060 Uiso 1 1 calc GR . . . .
C8 C 0.0666(2) 0.5752(2) 0.10730(18) 0.0346(6) Uani 1 1 d . . . . .
H8A H 0.150801 0.518380 0.077501 0.052 Uiso 1 1 calc GR . . . .
H8B H 0.014944 0.607397 0.062517 0.052 Uiso 1 1 calc GR . . . .
H8C H 0.022373 0.538551 0.159223 0.052 Uiso 1 1 calc GR . . . .
C9 C 0.1699(2) 0.7592(2) 0.04674(16) 0.0270(5) Uani 1 1 d . . . . .
H9A H 0.170077 0.829627 0.063790 0.040 Uiso 1 1 calc GR . . . .
H9B H 0.123367 0.777173 -0.000851 0.040 Uiso 1 1 calc GR . . . .
H9C H 0.258622 0.705413 0.022753 0.040 Uiso 1 1 calc GR . . . .
C10 C 0.2213(2) 0.5399(2) 0.41174(15) 0.0273(5) Uani 1 1 d . . . . .
H10A H 0.311515 0.530379 0.387732 0.041 Uiso 1 1 calc GR . . . .
H10B H 0.215489 0.476322 0.455199 0.041 Uiso 1 1 calc GR . . . .
H10C H 0.171509 0.612359 0.443554 0.041 Uiso 1 1 calc GR . . . .
C11 C 0.2387(2) 0.39136(17) 0.27063(16) 0.0241(5) Uani 1 1 d . . . . .
H11B H 0.224206 0.337270 0.321341 0.036 Uiso 1 1 calc GR . . . .
H11A H 0.331240 0.372927 0.246676 0.036 Uiso 1 1 calc GR . . . .
H11C H 0.204192 0.385846 0.221202 0.036 Uiso 1 1 calc GR . . . .
C12 C -0.0175(2) 0.5634(2) 0.36721(17) 0.0297(5) Uani 1 1 d . . . . .
H12A H -0.062648 0.635578 0.399683 0.045 Uiso 1 1 calc GR . . . .
H12B H -0.022519 0.499933 0.411026 0.045 Uiso 1 1 calc GR . . . .
H12C H -0.057835 0.566404 0.318627 0.045 Uiso 1 1 calc GR . . . .
C13 C 0.3035(2) 0.1499(2) 0.49630(16) 0.0318(6) Uani 1 1 d . . . . .
H13A H 0.274858 0.234299 0.492736 0.038 Uiso 1 1 calc R . . . .
H13B H 0.339627 0.120322 0.550301 0.038 Uiso 1 1 calc R . . . .
C14 C 0.1922(2) 0.1186(2) 0.50744(16) 0.0334(6) Uani 1 1 d . . . . .
H14A H 0.221790 0.034690 0.503838 0.040 Uiso 1 1 calc R . . . .
H14B H 0.130118 0.142252 0.568248 0.040 Uiso 1 1 calc R . . . .
C15 C 0.0202(2) 0.1583(2) 0.44168(18) 0.0377(6) Uani 1 1 d . . . . .
H15A H -0.038485 0.175562 0.504382 0.045 Uiso 1 1 calc R . . . .
H15B H 0.042567 0.077638 0.429617 0.045 Uiso 1 1 calc R . . . .
C16 C -0.0440(2) 0.2364(2) 0.37144(19) 0.0403(7) Uani 1 1 d . . . . .
H16A H -0.126571 0.230221 0.377252 0.048 Uiso 1 1 calc R . . . .
H16B H -0.061909 0.316712 0.381415 0.048 Uiso 1 1 calc R . . . .
C17 C -0.0124(2) 0.2733(2) 0.21093(19) 0.0369(6) Uani 1 1 d . . . . .
H17A H -0.014498 0.351062 0.211251 0.044 Uiso 1 1 calc R . . . .
H17B H -0.101468 0.279713 0.220169 0.044 Uiso 1 1 calc R . . . .
C18 C 0.0701(2) 0.2198(2) 0.12096(19) 0.0366(6) Uani 1 1 d . . . . .
H18A H 0.075401 0.140656 0.121883 0.044 Uiso 1 1 calc R . . . .
H18B H 0.032103 0.264057 0.070256 0.044 Uiso 1 1 calc R . . . .
C19 C 0.2812(2) 0.1632(2) 0.02380(17) 0.0360(6) Uani 1 1 d . . . . .
H19A H 0.242695 0.196009 -0.028830 0.043 Uiso 1 1 calc R . . . .
H19B H 0.298766 0.080446 0.030149 0.043 Uiso 1 1 calc R . . . .
C20 C 0.4033(3) 0.1803(2) 0.00680(17) 0.0385(6) Uani 1 1 d . . . . .
H20A H 0.461866 0.148125 -0.053119 0.046 Uiso 1 1 calc R . . . .
H20B H 0.384794 0.263132 0.004136 0.046 Uiso 1 1 calc R . . . .
C21 C 0.5699(2) 0.1522(2) 0.07249(17) 0.0295(5) Uani 1 1 d . . . . .
H21A H 0.540802 0.235907 0.077050 0.035 Uiso 1 1 calc R . . . .
H21B H 0.632835 0.129438 0.011872 0.035 Uiso 1 1 calc R . . . .
C22 C 0.6321(2) 0.0910(2) 0.14829(17) 0.0304(5) Uani 1 1 d . . . . .
H22A H 0.656614 0.007617 0.146152 0.036 Uiso 1 1 calc R . . . .
H22B H 0.710879 0.104802 0.140580 0.036 Uiso 1 1 calc R . . . .
C23 C 0.6003(2) 0.08934(19) 0.30952(17) 0.0297(5) Uani 1 1 d . . . . .
H23A H 0.674792 0.110560 0.299605 0.036 Uiso 1 1 calc R . . . .
H23B H 0.631393 0.004803 0.313795 0.036 Uiso 1 1 calc R . . . .
C24 C 0.5025(2) 0.1388(2) 0.39653(17) 0.0296(5) Uani 1 1 d . . . . .
H24A H 0.542995 0.113802 0.448625 0.036 Uiso 1 1 calc R . . . .
H24B H 0.469373 0.223405 0.390963 0.036 Uiso 1 1 calc R . . . .
Br2 Br 0.22020(16) 0.91882(16) 0.21141(13) 0.0262(2) Uani 0.6667 1 d . . P A 1
Br1 Br 0.2152(4) 0.9146(4) 0.2247(3) 0.0620(13) Uani 0.3333 1 d . . P A 2


_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 1.9502(16) . ?
Fe1 N2 1.9466(15) . ?
Fe1 Br2 2.4480(19) . ?
Fe1 Br1 2.380(5) . ?
K1 O1 2.9046(15) . ?
K1 O2 2.8575(16) . ?
K1 O3 2.7727(15) . ?
K1 O4 2.8127(16) . ?
K1 O5 2.7818(15) . ?
K1 O6 2.8287(14) . ?
K1 Br2 3.338(2) 1_545 ?
K1 Br1 3.352(5) 1_545 ?
Si1 N1 1.7060(17) . ?
Si1 C4 1.878(2) . ?
Si1 C5 1.878(2) . ?
Si1 C6 1.864(2) . ?
Si2 N1 1.7073(17) . ?
Si2 C1 1.877(2) . ?
Si2 C2 1.874(2) . ?
Si2 C3 1.875(2) . ?
Si3 N2 1.7128(17) . ?
Si3 C10 1.866(2) . ?
Si3 C11 1.880(2) . ?
Si3 C12 1.876(2) . ?
Si4 N2 1.7110(17) . ?
Si4 C7 1.878(2) . ?
Si4 C8 1.879(2) . ?
Si4 C9 1.870(2) . ?
O1 C13 1.419(3) . ?
O1 C24 1.421(3) . ?
O2 C14 1.418(3) . ?
O2 C15 1.414(3) . ?
O3 C16 1.414(3) . ?
O3 C17 1.415(3) . ?
O4 C18 1.420(3) . ?
O4 C19 1.418(3) . ?
O5 C20 1.429(3) . ?
O5 C21 1.416(3) . ?
O6 C22 1.429(3) . ?
O6 C23 1.417(3) . ?
C1 H1B 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.487(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.499(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.492(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.492(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.495(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.491(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 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
N1 Fe1 Br2 112.81(7) . . ?
N1 Fe1 Br1 112.50(13) . . ?
N2 Fe1 N1 130.90(7) . . ?
N2 Fe1 Br2 116.29(7) . . ?
N2 Fe1 Br1 116.38(13) . . ?
O1 K1 Br2 122.08(5) . 1_545 ?
O1 K1 Br1 119.11(9) . 1_545 ?
O2 K1 O1 58.60(4) . . ?
O2 K1 Br2 98.27(4) . 1_545 ?
O2 K1 Br1 95.28(8) . 1_545 ?
O3 K1 O1 117.59(5) . . ?
O3 K1 O2 59.07(5) . . ?
O3 K1 O4 60.01(5) . . ?
O3 K1 O5 120.32(5) . . ?
O3 K1 O6 156.18(5) . . ?
O3 K1 Br2 70.00(4) . 1_545 ?
O3 K1 Br1 69.51(8) . 1_545 ?
O4 K1 O1 159.72(5) . . ?
O4 K1 O2 116.24(5) . . ?
O4 K1 O6 114.20(5) . . ?
O4 K1 Br2 77.20(5) . 1_545 ?
O4 K1 Br1 79.94(9) . 1_545 ?
O5 K1 O1 118.86(5) . . ?
O5 K1 O2 165.09(5) . . ?
O5 K1 O4 60.36(5) . . ?
O5 K1 O6 60.39(5) . . ?
O5 K1 Br2 95.01(4) . 1_545 ?
O5 K1 Br1 98.17(8) . 1_545 ?
O6 K1 O1 58.82(4) . . ?
O6 K1 O2 113.45(5) . . ?
O6 K1 Br2 133.23(4) . 1_545 ?
O6 K1 Br1 134.03(8) . 1_545 ?
Br2 K1 Br1 3.40(11) 1_545 1_545 ?
N1 Si1 C4 112.80(10) . . ?
N1 Si1 C5 112.85(10) . . ?
N1 Si1 C6 110.16(9) . . ?
C4 Si1 C5 107.36(10) . . ?
C6 Si1 C4 106.33(12) . . ?
C6 Si1 C5 106.96(12) . . ?
N1 Si2 C1 111.14(9) . . ?
N1 Si2 C2 113.50(10) . . ?
N1 Si2 C3 111.57(10) . . ?
C2 Si2 C1 105.20(12) . . ?
C2 Si2 C3 107.64(12) . . ?
C3 Si2 C1 107.41(12) . . ?
N2 Si3 C10 111.28(9) . . ?
N2 Si3 C11 113.86(9) . . ?
N2 Si3 C12 113.14(9) . . ?
C10 Si3 C11 105.93(11) . . ?
C10 Si3 C12 105.87(11) . . ?
C12 Si3 C11 106.15(10) . . ?
N2 Si4 C7 111.77(11) . . ?
N2 Si4 C8 112.15(9) . . ?
N2 Si4 C9 112.17(9) . . ?
C7 Si4 C8 108.26(12) . . ?
C9 Si4 C7 106.04(11) . . ?
C9 Si4 C8 106.08(11) . . ?
C13 O1 K1 115.27(13) . . ?
C13 O1 C24 111.55(17) . . ?
C24 O1 K1 114.36(12) . . ?
C14 O2 K1 113.24(13) . . ?
C15 O2 K1 109.52(14) . . ?
C15 O2 C14 113.39(18) . . ?
C16 O3 K1 120.13(14) . . ?
C16 O3 C17 112.85(18) . . ?
C17 O3 K1 117.53(13) . . ?
C18 O4 K1 113.28(13) . . ?
C19 O4 K1 109.53(13) . . ?
C19 O4 C18 112.47(18) . . ?
C20 O5 K1 117.42(13) . . ?
C21 O5 K1 116.90(13) . . ?
C21 O5 C20 110.93(17) . . ?
C22 O6 K1 112.28(12) . . ?
C23 O6 K1 117.13(12) . . ?
C23 O6 C22 112.22(17) . . ?
Si1 N1 Fe1 117.57(9) . . ?
Si1 N1 Si2 124.04(9) . . ?
Si2 N1 Fe1 118.07(9) . . ?
Si3 N2 Fe1 116.88(9) . . ?
Si4 N2 Fe1 120.60(9) . . ?
Si4 N2 Si3 122.37(9) . . ?
Si2 C1 H1B 109.5 . . ?
Si2 C1 H1A 109.5 . . ?
Si2 C1 H1C 109.5 . . ?
H1B C1 H1A 109.5 . . ?
H1B C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
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 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 . . ?
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 . . ?
Si3 C11 H11B 109.5 . . ?
Si3 C11 H11A 109.5 . . ?
Si3 C11 H11C 109.5 . . ?
H11B C11 H11A 109.5 . . ?
H11B C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
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 . . ?
O1 C13 H13A 109.8 . . ?
O1 C13 H13B 109.8 . . ?
O1 C13 C14 109.53(19) . . ?
H13A C13 H13B 108.2 . . ?
C14 C13 H13A 109.8 . . ?
C14 C13 H13B 109.8 . . ?
O2 C14 C13 107.79(18) . . ?
O2 C14 H14A 110.1 . . ?
O2 C14 H14B 110.1 . . ?
C13 C14 H14A 110.1 . . ?
C13 C14 H14B 110.1 . . ?
H14A C14 H14B 108.5 . . ?
O2 C15 H15A 110.0 . . ?
O2 C15 H15B 110.0 . . ?
O2 C15 C16 108.26(19) . . ?
H15A C15 H15B 108.4 . . ?
C16 C15 H15A 110.0 . . ?
C16 C15 H15B 110.0 . . ?
O3 C16 C15 108.35(19) . . ?
O3 C16 H16A 110.0 . . ?
O3 C16 H16B 110.0 . . ?
C15 C16 H16A 110.0 . . ?
C15 C16 H16B 110.0 . . ?
H16A C16 H16B 108.4 . . ?
O3 C17 H17A 110.0 . . ?
O3 C17 H17B 110.0 . . ?
O3 C17 C18 108.60(19) . . ?
H17A C17 H17B 108.3 . . ?
C18 C17 H17A 110.0 . . ?
C18 C17 H17B 110.0 . . ?
O4 C18 C17 109.2(2) . . ?
O4 C18 H18A 109.8 . . ?
O4 C18 H18B 109.8 . . ?
C17 C18 H18A 109.8 . . ?
C17 C18 H18B 109.8 . . ?
H18A C18 H18B 108.3 . . ?
O4 C19 H19A 110.0 . . ?
O4 C19 H19B 110.0 . . ?
O4 C19 C20 108.7(2) . . ?
H19A C19 H19B 108.3 . . ?
C20 C19 H19A 110.0 . . ?
C20 C19 H19B 110.0 . . ?
O5 C20 C19 109.46(19) . . ?
O5 C20 H20A 109.8 . . ?
O5 C20 H20B 109.8 . . ?
C19 C20 H20A 109.8 . . ?
C19 C20 H20B 109.8 . . ?
H20A C20 H20B 108.2 . . ?
O5 C21 H21A 109.7 . . ?
O5 C21 H21B 109.7 . . ?
O5 C21 C22 109.66(18) . . ?
H21A C21 H21B 108.2 . . ?
C22 C21 H21A 109.7 . . ?
C22 C21 H21B 109.7 . . ?
O6 C22 C21 108.81(18) . . ?
O6 C22 H22A 109.9 . . ?
O6 C22 H22B 109.9 . . ?
C21 C22 H22A 109.9 . . ?
C21 C22 H22B 109.9 . . ?
H22A C22 H22B 108.3 . . ?
O6 C23 H23A 109.9 . . ?
O6 C23 H23B 109.9 . . ?
O6 C23 C24 108.79(18) . . ?
H23A C23 H23B 108.3 . . ?
C24 C23 H23A 109.9 . . ?
C24 C23 H23B 109.9 . . ?
O1 C24 C23 110.33(18) . . ?
O1 C24 H24A 109.6 . . ?
O1 C24 H24B 109.6 . . ?
C23 C24 H24A 109.6 . . ?
C23 C24 H24B 109.6 . . ?
H24A C24 H24B 108.1 . . ?
Fe1 Br2 K1 134.99(8) . 1_565 ?
Fe1 Br1 K1 137.61(19) . 1_565 ?

_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_k(18c6)_fecl(1b)
_database_code_depnum_ccdc_archive 'CCDC 1858774'
_audit_update_record             
;
2018-11-08 deposited with the CCDC.
2019-01-14 downloaded from the CCDC.
;
_audit_creation_date             2018-11-07
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H60 Cl Fe K N2 O6 Si4'
_chemical_formula_sum            'C24 H60 Cl Fe K N2 O6 Si4'
_chemical_formula_weight         715.50
_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'
Cl Cl 0.1484 0.1585 '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                   8.6580(4)
_cell_length_b                   19.6164(9)
_cell_length_c                   23.2135(10)
_cell_angle_alpha                90
_cell_angle_beta                 91.518(2)
_cell_angle_gamma                90
_cell_volume                     3941.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9892
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      2.5
_shelx_estimated_absorpt_T_max   0.913
_shelx_estimated_absorpt_T_min   0.686
_exptl_absorpt_coefficient_mu    0.711
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6017
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1678 before and 0.0822 after correction.
The Ratio of minimum to maximum transmission is 0.8073.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.574
_exptl_crystal_size_mid          0.166
_exptl_crystal_size_min          0.131
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0910
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            118672
_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         26.076
_diffrn_reflns_theta_min         2.254
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6722
_reflns_number_total             7820
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         7820
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0351
_refine_ls_restrained_S_all      1.078
_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)+(0.0224P)²+3.7416P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0725
_refine_ls_wR_factor_ref         0.0760
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C22(H22A,H22B), C20(H20A,H20B), C24(H24A,H24B), C23(H23A,
 H23B), C19(H19A,H19B), C15(H15A,H15B), C14(H14A,H14B), C18(H18A,H18B),
 C13(H13A,H13B), C17(H17A,H17B), C16(H16A,H16B)
2.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C6(H6A,H6B,H6C), C1(H1A,H1B,H1C), C4(H4A,H4B,H4C), C2(H2A,
 H2B,H2C), C3(H3A,H3B,H3C), C12(H12A,H12B,H12C), C11(H11A,H11B,H11C), C10(H10A,
 H10B,H10C), C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.79884(3) 0.75771(2) 0.40581(2) 0.01231(7) Uani 1 1 d . . . . .
K1 K 0.50700(5) 0.57315(2) 0.28461(2) 0.01603(10) Uani 1 1 d . . . . .
Cl1 Cl 0.70752(7) 0.65682(3) 0.36889(2) 0.02601(13) Uani 1 1 d . . . . .
Si1 Si 0.68112(6) 0.84424(3) 0.30062(2) 0.01511(12) Uani 1 1 d . . . . .
Si2 Si 0.69492(7) 0.91032(3) 0.41924(2) 0.01546(12) Uani 1 1 d . . . . .
Si3 Si 1.13505(7) 0.77919(3) 0.45533(2) 0.01832(13) Uani 1 1 d . . . . .
Si4 Si 0.91544(7) 0.68926(3) 0.52078(2) 0.01597(12) Uani 1 1 d . . . . .
O4 O 0.68657(16) 0.57071(8) 0.18639(6) 0.0216(3) Uani 1 1 d . . . . .
O5 O 0.42775(17) 0.65349(7) 0.19101(6) 0.0222(3) Uani 1 1 d . . . . .
O6 O 0.19242(17) 0.61351(7) 0.26471(6) 0.0227(3) Uani 1 1 d . . . . .
O1 O 0.29242(18) 0.55178(8) 0.36835(6) 0.0257(3) Uani 1 1 d . . . . .
O2 O 0.56051(18) 0.46991(8) 0.36682(6) 0.0254(3) Uani 1 1 d . . . . .
O3 O 0.78187(17) 0.49312(8) 0.28118(6) 0.0244(3) Uani 1 1 d . . . . .
N2 N 0.95853(19) 0.74270(8) 0.46534(7) 0.0151(3) Uani 1 1 d . . . . .
N1 N 0.71845(19) 0.84303(8) 0.37322(7) 0.0140(3) Uani 1 1 d . . . . .
C8 C 1.1445(3) 0.81695(12) 0.38143(9) 0.0249(5) Uani 1 1 d . . . . .
H8A H 1.130475 0.780885 0.352560 0.037 Uiso 1 1 calc GR . . . .
H8B H 1.245401 0.838653 0.376797 0.037 Uiso 1 1 calc GR . . . .
H8C H 1.062692 0.851091 0.376269 0.037 Uiso 1 1 calc GR . . . .
C6 C 0.7090(3) 0.88297(11) 0.49641(9) 0.0262(5) Uani 1 1 d . . . . .
H6A H 0.621718 0.853164 0.504940 0.039 Uiso 1 1 calc GR . . . .
H6B H 0.706733 0.923220 0.521377 0.039 Uiso 1 1 calc GR . . . .
H6C H 0.806043 0.858188 0.503340 0.039 Uiso 1 1 calc GR . . . .
C1 C 0.8380(3) 0.80110(12) 0.26013(9) 0.0255(5) Uani 1 1 d . . . . .
H1A H 0.935885 0.825141 0.267230 0.038 Uiso 1 1 calc GR . . . .
H1B H 0.811942 0.801819 0.218796 0.038 Uiso 1 1 calc GR . . . .
H1C H 0.848229 0.753766 0.273198 0.038 Uiso 1 1 calc GR . . . .
C4 C 0.5016(3) 0.95289(11) 0.41196(10) 0.0260(5) Uani 1 1 d . . . . .
H4A H 0.490333 0.973502 0.373625 0.039 Uiso 1 1 calc GR . . . .
H4B H 0.493646 0.988398 0.441428 0.039 Uiso 1 1 calc GR . . . .
H4C H 0.419888 0.919033 0.417023 0.039 Uiso 1 1 calc GR . . . .
C2 C 0.4969(3) 0.79914(12) 0.28033(10) 0.0262(5) Uani 1 1 d . . . . .
H2A H 0.497908 0.753386 0.297283 0.039 Uiso 1 1 calc GR . . . .
H2B H 0.487371 0.795535 0.238284 0.039 Uiso 1 1 calc GR . . . .
H2C H 0.409092 0.824915 0.294821 0.039 Uiso 1 1 calc GR . . . .
C3 C 0.6611(3) 0.93238(11) 0.26908(9) 0.0263(5) Uani 1 1 d . . . . .
H3A H 0.577168 0.956577 0.287844 0.039 Uiso 1 1 calc GR . . . .
H3B H 0.637810 0.928971 0.227637 0.039 Uiso 1 1 calc GR . . . .
H3C H 0.758048 0.957443 0.275346 0.039 Uiso 1 1 calc GR . . . .
C12 C 0.7029(3) 0.68676(12) 0.53353(10) 0.0275(5) Uani 1 1 d . . . . .
H12A H 0.664518 0.733277 0.538888 0.041 Uiso 1 1 calc GR . . . .
H12B H 0.683541 0.659769 0.568124 0.041 Uiso 1 1 calc GR . . . .
H12C H 0.649240 0.665935 0.500243 0.041 Uiso 1 1 calc GR . . . .
C11 C 0.9801(3) 0.59938(10) 0.50733(9) 0.0227(5) Uani 1 1 d . . . . .
H11A H 0.918367 0.579884 0.475390 0.034 Uiso 1 1 calc GR . . . .
H11B H 0.966159 0.572021 0.542127 0.034 Uiso 1 1 calc GR . . . .
H11C H 1.089418 0.599359 0.497443 0.034 Uiso 1 1 calc GR . . . .
C21 C 0.2692(3) 0.66519(12) 0.17727(10) 0.0279(5) Uani 1 1 d . . . . .
H21A H 0.225685 0.625788 0.155695 0.034 Uiso 1 1 calc R . . . .
H21B H 0.258012 0.706246 0.152709 0.034 Uiso 1 1 calc R . . . .
C22 C 0.1842(3) 0.67501(11) 0.23159(11) 0.0289(5) Uani 1 1 d . . . . .
H22A H 0.230683 0.713095 0.254017 0.035 Uiso 1 1 calc R . . . .
H22B H 0.074885 0.686480 0.222495 0.035 Uiso 1 1 calc R . . . .
C10 C 1.0090(3) 0.71572(12) 0.59120(9) 0.0291(5) Uani 1 1 d . . . . .
H10A H 1.121554 0.714009 0.588096 0.044 Uiso 1 1 calc GR . . . .
H10B H 0.976889 0.684653 0.621711 0.044 Uiso 1 1 calc GR . . . .
H10C H 0.977230 0.762291 0.600542 0.044 Uiso 1 1 calc GR . . . .
C20 C 0.5167(3) 0.64949(12) 0.14042(9) 0.0287(5) Uani 1 1 d . . . . .
H20A H 0.510008 0.693070 0.118988 0.034 Uiso 1 1 calc R . . . .
H20B H 0.476220 0.612717 0.115000 0.034 Uiso 1 1 calc R . . . .
C24 C 0.1335(3) 0.55661(14) 0.35108(10) 0.0316(6) Uani 1 1 d . . . . .
H24A H 0.068429 0.557767 0.385492 0.038 Uiso 1 1 calc R . . . .
H24B H 0.103325 0.516373 0.327633 0.038 Uiso 1 1 calc R . . . .
C23 C 0.1101(3) 0.61964(13) 0.31688(10) 0.0328(6) Uani 1 1 d . . . . .
H23A H -0.001393 0.626331 0.308031 0.039 Uiso 1 1 calc R . . . .
H23B H 0.148369 0.659537 0.339125 0.039 Uiso 1 1 calc R . . . .
C19 C 0.6805(3) 0.63507(12) 0.15774(10) 0.0287(5) Uani 1 1 d . . . . .
H19A H 0.745397 0.633941 0.123267 0.034 Uiso 1 1 calc R . . . .
H19B H 0.720345 0.671309 0.183846 0.034 Uiso 1 1 calc R . . . .
C7 C 1.1747(3) 0.85122(12) 0.50684(10) 0.0315(6) Uani 1 1 d . . . . .
H7A H 1.097131 0.887033 0.500669 0.047 Uiso 1 1 calc GR . . . .
H7B H 1.277789 0.869848 0.500253 0.047 Uiso 1 1 calc GR . . . .
H7C H 1.169982 0.834383 0.546504 0.047 Uiso 1 1 calc GR . . . .
C9 C 1.3001(3) 0.71760(14) 0.46394(11) 0.0342(6) Uani 1 1 d . . . . .
H9A H 1.306771 0.701553 0.503911 0.051 Uiso 1 1 calc GR . . . .
H9B H 1.396690 0.740441 0.454314 0.051 Uiso 1 1 calc GR . . . .
H9C H 1.282868 0.678677 0.438104 0.051 Uiso 1 1 calc GR . . . .
C15 C 0.7206(3) 0.45482(13) 0.37473(10) 0.0322(6) Uani 1 1 d . . . . .
H15A H 0.734592 0.417122 0.402740 0.039 Uiso 1 1 calc R . . . .
H15B H 0.776235 0.495340 0.389954 0.039 Uiso 1 1 calc R . . . .
C5 C 0.8456(3) 0.97750(11) 0.40910(10) 0.0292(5) Uani 1 1 d . . . . .
H5A H 0.948202 0.958080 0.417129 0.044 Uiso 1 1 calc GR . . . .
H5B H 0.827717 1.015439 0.435568 0.044 Uiso 1 1 calc GR . . . .
H5C H 0.839663 0.994127 0.369289 0.044 Uiso 1 1 calc GR . . . .
C14 C 0.4910(3) 0.49128(13) 0.41895(9) 0.0305(5) Uani 1 1 d . . . . .
H14A H 0.534593 0.535643 0.431598 0.037 Uiso 1 1 calc R . . . .
H14B H 0.511633 0.457374 0.449788 0.037 Uiso 1 1 calc R . . . .
C18 C 0.8391(3) 0.54465(14) 0.19236(10) 0.0326(6) Uani 1 1 d . . . . .
H18A H 0.905831 0.577739 0.213438 0.039 Uiso 1 1 calc R . . . .
H18B H 0.882529 0.536955 0.153880 0.039 Uiso 1 1 calc R . . . .
C13 C 0.3207(3) 0.49780(13) 0.40753(10) 0.0315(6) Uani 1 1 d . . . . .
H13A H 0.279425 0.454677 0.391188 0.038 Uiso 1 1 calc R . . . .
H13B H 0.267933 0.506969 0.444046 0.038 Uiso 1 1 calc R . . . .
C17 C 0.8337(3) 0.47898(13) 0.22483(10) 0.0338(6) Uani 1 1 d . . . . .
H17A H 0.762054 0.446777 0.205013 0.041 Uiso 1 1 calc R . . . .
H17B H 0.937662 0.458011 0.226991 0.041 Uiso 1 1 calc R . . . .
C16 C 0.7835(3) 0.43466(12) 0.31766(11) 0.0334(6) Uani 1 1 d . . . . .
H16A H 0.890448 0.417418 0.322896 0.040 Uiso 1 1 calc R . . . .
H16B H 0.719340 0.398018 0.300080 0.040 Uiso 1 1 calc R . . . .


_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 Cl1 2.2893(6) . ?
Fe1 N2 1.9511(16) . ?
Fe1 N1 1.9569(16) . ?
K1 Cl1 3.0587(7) . ?
K1 O4 2.7940(15) . ?
K1 O5 2.7561(15) . ?
K1 O6 2.8621(15) . ?
K1 O1 2.7563(15) . ?
K1 O2 2.8128(15) . ?
K1 O3 2.8539(15) . ?
Si1 N1 1.7078(16) . ?
Si1 C1 1.874(2) . ?
Si1 C2 1.873(2) . ?
Si1 C3 1.884(2) . ?
Si2 N1 1.7136(16) . ?
Si2 C6 1.871(2) . ?
Si2 C4 1.874(2) . ?
Si2 C5 1.874(2) . ?
Si3 N2 1.7090(18) . ?
Si3 C8 1.872(2) . ?
Si3 C7 1.877(2) . ?
Si3 C9 1.878(2) . ?
Si4 N2 1.7089(17) . ?
Si4 C12 1.873(2) . ?
Si4 C11 1.878(2) . ?
Si4 C10 1.878(2) . ?
O4 C19 1.427(3) . ?
O4 C18 1.419(3) . ?
O5 C21 1.420(3) . ?
O5 C20 1.423(3) . ?
O6 C22 1.431(3) . ?
O6 C23 1.427(3) . ?
O1 C24 1.426(3) . ?
O1 C13 1.413(3) . ?
O2 C15 1.424(3) . ?
O2 C14 1.429(3) . ?
O3 C17 1.421(3) . ?
O3 C16 1.425(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.489(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C19 1.492(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C23 1.480(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.499(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C13 1.497(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C17 1.494(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 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
N2 Fe1 Cl1 111.46(5) . . ?
N2 Fe1 N1 129.87(7) . . ?
N1 Fe1 Cl1 118.61(5) . . ?
O4 K1 Cl1 102.27(3) . . ?
O4 K1 O6 114.88(4) . . ?
O4 K1 O2 117.13(5) . . ?
O4 K1 O3 59.02(4) . . ?
O5 K1 Cl1 108.83(3) . . ?
O5 K1 O4 59.92(4) . . ?
O5 K1 O6 59.91(4) . . ?
O5 K1 O1 118.98(5) . . ?
O5 K1 O2 168.43(5) . . ?
O5 K1 O3 118.88(5) . . ?
O6 K1 Cl1 118.45(3) . . ?
O1 K1 Cl1 90.70(4) . . ?
O1 K1 O4 166.65(5) . . ?
O1 K1 O6 59.97(4) . . ?
O1 K1 O2 60.92(5) . . ?
O1 K1 O3 120.94(5) . . ?
O2 K1 Cl1 82.64(3) . . ?
O2 K1 O6 116.59(5) . . ?
O2 K1 O3 60.02(5) . . ?
O3 K1 Cl1 81.57(3) . . ?
O3 K1 O6 159.78(4) . . ?
Fe1 Cl1 K1 152.61(3) . . ?
N1 Si1 C1 111.58(9) . . ?
N1 Si1 C2 112.28(9) . . ?
N1 Si1 C3 114.17(9) . . ?
C1 Si1 C3 106.25(11) . . ?
C2 Si1 C1 106.51(10) . . ?
C2 Si1 C3 105.49(11) . . ?
N1 Si2 C6 111.73(9) . . ?
N1 Si2 C4 114.06(10) . . ?
N1 Si2 C5 111.64(10) . . ?
C6 Si2 C4 104.46(10) . . ?
C6 Si2 C5 107.10(11) . . ?
C5 Si2 C4 107.35(11) . . ?
N2 Si3 C8 110.57(9) . . ?
N2 Si3 C7 112.20(10) . . ?
N2 Si3 C9 113.37(10) . . ?
C8 Si3 C7 105.91(11) . . ?
C8 Si3 C9 107.48(11) . . ?
C7 Si3 C9 106.90(12) . . ?
N2 Si4 C12 111.72(9) . . ?
N2 Si4 C11 112.25(9) . . ?
N2 Si4 C10 112.85(10) . . ?
C12 Si4 C11 107.47(11) . . ?
C12 Si4 C10 105.82(11) . . ?
C10 Si4 C11 106.30(10) . . ?
C19 O4 K1 110.53(12) . . ?
C18 O4 K1 117.57(12) . . ?
C18 O4 C19 112.74(18) . . ?
C21 O5 K1 119.24(12) . . ?
C21 O5 C20 111.38(17) . . ?
C20 O5 K1 119.35(12) . . ?
C22 O6 K1 110.70(12) . . ?
C23 O6 K1 112.41(13) . . ?
C23 O6 C22 111.47(17) . . ?
C24 O1 K1 117.07(12) . . ?
C13 O1 K1 117.35(13) . . ?
C13 O1 C24 112.35(18) . . ?
C15 O2 K1 112.30(13) . . ?
C15 O2 C14 112.46(17) . . ?
C14 O2 K1 107.33(12) . . ?
C17 O3 K1 114.63(12) . . ?
C17 O3 C16 113.03(18) . . ?
C16 O3 K1 114.92(13) . . ?
Si3 N2 Fe1 117.38(9) . . ?
Si4 N2 Fe1 117.47(9) . . ?
Si4 N2 Si3 124.97(10) . . ?
Si1 N1 Fe1 116.71(8) . . ?
Si1 N1 Si2 125.59(10) . . ?
Si2 N1 Fe1 117.69(9) . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
K1 C3 H3A 56.3 2_655 . ?
K1 C3 H3B 67.3 2_655 . ?
K1 C3 H3C 90.2 2_655 . ?
Si1 C3 K1 159.48(12) . 2_655 ?
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 . . ?
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 . . ?
O5 C21 H21A 109.9 . . ?
O5 C21 H21B 109.9 . . ?
O5 C21 C22 109.10(18) . . ?
H21A C21 H21B 108.3 . . ?
C22 C21 H21A 109.9 . . ?
C22 C21 H21B 109.9 . . ?
O6 C22 C21 109.09(18) . . ?
O6 C22 H22A 109.9 . . ?
O6 C22 H22B 109.9 . . ?
C21 C22 H22A 109.9 . . ?
C21 C22 H22B 109.9 . . ?
H22A C22 H22B 108.3 . . ?
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 . . ?
O5 C20 H20A 110.0 . . ?
O5 C20 H20B 110.0 . . ?
O5 C20 C19 108.62(18) . . ?
H20A C20 H20B 108.3 . . ?
C19 C20 H20A 110.0 . . ?
C19 C20 H20B 110.0 . . ?
O1 C24 H24A 109.9 . . ?
O1 C24 H24B 109.9 . . ?
O1 C24 C23 108.90(19) . . ?
H24A C24 H24B 108.3 . . ?
C23 C24 H24A 109.9 . . ?
C23 C24 H24B 109.9 . . ?
O6 C23 C24 108.68(19) . . ?
O6 C23 H23A 110.0 . . ?
O6 C23 H23B 110.0 . . ?
C24 C23 H23A 110.0 . . ?
C24 C23 H23B 110.0 . . ?
H23A C23 H23B 108.3 . . ?
O4 C19 C20 108.43(18) . . ?
O4 C19 H19A 110.0 . . ?
O4 C19 H19B 110.0 . . ?
C20 C19 H19A 110.0 . . ?
C20 C19 H19B 110.0 . . ?
H19A C19 H19B 108.4 . . ?
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 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 . . ?
O2 C15 H15A 110.0 . . ?
O2 C15 H15B 110.0 . . ?
O2 C15 C16 108.44(18) . . ?
H15A C15 H15B 108.4 . . ?
C16 C15 H15A 110.0 . . ?
C16 C15 H15B 110.0 . . ?
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 . . ?
O2 C14 H14A 110.1 . . ?
O2 C14 H14B 110.1 . . ?
O2 C14 C13 108.08(18) . . ?
H14A C14 H14B 108.4 . . ?
C13 C14 H14A 110.1 . . ?
C13 C14 H14B 110.1 . . ?
O4 C18 H18A 110.0 . . ?
O4 C18 H18B 110.0 . . ?
O4 C18 C17 108.57(19) . . ?
H18A C18 H18B 108.4 . . ?
C17 C18 H18A 110.0 . . ?
C17 C18 H18B 110.0 . . ?
O1 C13 C14 109.34(18) . . ?
O1 C13 H13A 109.8 . . ?
O1 C13 H13B 109.8 . . ?
C14 C13 H13A 109.8 . . ?
C14 C13 H13B 109.8 . . ?
H13A C13 H13B 108.3 . . ?
O3 C17 C18 108.12(19) . . ?
O3 C17 H17A 110.1 . . ?
O3 C17 H17B 110.1 . . ?
C18 C17 H17A 110.1 . . ?
C18 C17 H17B 110.1 . . ?
H17A C17 H17B 108.4 . . ?
O3 C16 C15 108.34(19) . . ?
O3 C16 H16A 110.0 . . ?
O3 C16 H16B 110.0 . . ?
C15 C16 H16A 110.0 . . ?
C15 C16 H16B 110.0 . . ?
H16A C16 H16B 108.4 . . ?

_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_k(18c6)_feph_(6)
_database_code_depnum_ccdc_archive 'CCDC 1858798'
_audit_update_record             
;
2018-11-08 deposited with the CCDC.
2019-01-14 downloaded from the CCDC.
;
_audit_creation_date             2018-11-08
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H53 Fe K0.5 N2 O3 Si4, C6 H12 K0.5 O3'
_chemical_formula_sum            'C30 H65 Fe K N2 O6 Si4'
_chemical_formula_weight         757.15
_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.1672(4)
_cell_length_b                   23.7130(9)
_cell_length_c                   17.7834(9)
_cell_angle_alpha                90
_cell_angle_beta                 92.968(2)
_cell_angle_gamma                90
_cell_volume                     4281.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7221
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      25.98
_cell_measurement_theta_min      2.18
_shelx_estimated_absorpt_T_max   0.910
_shelx_estimated_absorpt_T_min   0.829
_exptl_absorpt_coefficient_mu    0.598
_exptl_absorpt_correction_T_max  0.7456
_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 0.1312 before and 0.0470 after correction. The Ratio of minimum to maximum transmission is 0.9178. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.325
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            53588
_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         26.999
_diffrn_reflns_theta_min         2.258
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7141
_reflns_number_total             9340
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.886
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         9340
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0446
_refine_ls_restrained_S_all      1.031
_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)+(0.0453P)²+3.3890P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0977
_refine_ls_wR_factor_ref         0.1049
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H00A(0.6) H00B(0.6) H00C(0.4) H00D(0.4) H00E(0.6) H00F(0.6)
 H00G(0.4) H00H(0.4) H00I(0.4) H00J(0.4) H00K(0.6) H00L(0.6) O00H(0.4)
 C018(0.6) H01A(0.6) H01B(0.6) C019(0.6) H01C(0.6) H01D(0.6) O00G(0.6)
 C0AA(0.4) H0AA(0.4) H0AB(0.4) C1AA(0.4) H1AA(0.4) H1AB(0.4)
3.a Secondary CH2 refined with riding coordinates:
 C0(H0A,H0B), C00N(H00A,H00B), C00N(H00C,H00D), C00U(H00E,H00F), C00U(H00G,
 H00H), C00W(H00I,H00J), C00W(H00K,H00L), C018(H01A,H01B), C019(H01C,H01D),
 C0AA(H0AA,H0AB), C1AA(H1AA,H1AB), C00I(H00N,H00M), C00L(H00O,H00P), C00M(H00Q,
 H00R), C00P(H00S,H00T), C00Y(H00U,H00V), C011(H01E,H01F)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6)
3.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C),
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13B,H13A,H13C), C14(H14A,H14B,
 H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,
 H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.67373(3) 0.69108(2) 0.69908(2) 0.02067(9) Uani 1 1 d . . . . .
K002 K 0.500000 0.500000 0.500000 0.02151(15) Uani 1 2 d S T P G .
Si1 Si 0.56703(6) 0.81402(2) 0.70985(3) 0.02028(14) Uani 1 1 d . . . . .
Si2 Si 0.37639(6) 0.71548(3) 0.71098(4) 0.02691(16) Uani 1 1 d . . . . .
Si3 Si 0.79932(6) 0.65635(3) 0.85549(4) 0.02316(14) Uani 1 1 d . . . . .
Si4 Si 0.73113(8) 0.56522(3) 0.74151(4) 0.03688(19) Uani 1 1 d . . . . .
O00C O 0.24393(17) 0.49245(7) 0.55151(10) 0.0329(4) Uani 1 1 d . . . . .
O00E O 0.44253(19) 0.41553(8) 0.60031(13) 0.0528(6) Uani 1 1 d . . . . .
N1 N 0.52971(17) 0.74434(7) 0.71769(10) 0.0203(4) Uani 1 1 d . . . . .
N2 N 0.72806(18) 0.63234(7) 0.77306(11) 0.0225(4) Uani 1 1 d . . . . .
C0 C 0.5243(3) 0.37204(14) 0.6089(2) 0.0668(11) Uani 1 1 d . . . . .
H0A H 0.487562 0.340637 0.577728 0.080 Uiso 1 1 calc R . . . .
H0B H 0.523789 0.359782 0.662105 0.080 Uiso 1 1 calc R . . . .
C00N C 0.8136(3) 0.42602(11) 0.51897(16) 0.0370(6) Uani 1 1 d . . . . .
H00A H 0.836968 0.385765 0.513270 0.044 Uiso 0.6 1 calc R . . A 1
H00B H 0.885041 0.443419 0.551064 0.044 Uiso 0.6 1 calc R . . A 1
H00C H 0.843084 0.401908 0.477613 0.044 Uiso 0.4 1 calc R . . B 2
H00D H 0.862906 0.413619 0.565532 0.044 Uiso 0.4 1 calc R . . B 2
C00U C 0.3121(3) 0.40986(12) 0.61693(17) 0.0404(7) Uani 1 1 d . . . . .
H00E H 0.307852 0.388845 0.664852 0.049 Uiso 0.6 1 calc R . . C 1
H00F H 0.266582 0.386911 0.577004 0.049 Uiso 0.6 1 calc R . . C 1
H00G H 0.302615 0.426216 0.667589 0.049 Uiso 0.4 1 calc R . . D 2
H00H H 0.293864 0.368988 0.620989 0.049 Uiso 0.4 1 calc R . . D 2
C00W C 0.6586(3) 0.37949(11) 0.59080(17) 0.0409(7) Uani 1 1 d . . . . .
H00I H 0.713538 0.373678 0.637759 0.049 Uiso 0.4 1 calc R . . E 1
H00J H 0.680354 0.348678 0.555994 0.049 Uiso 0.4 1 calc R . . E 1
H00K H 0.707729 0.396205 0.634866 0.049 Uiso 0.6 1 calc R . . F 2
H00L H 0.697391 0.341992 0.581545 0.049 Uiso 0.6 1 calc R . . F 2
C1 C 0.7614(3) 0.70040(10) 0.59793(15) 0.0356(6) Uani 1 1 d . . . . .
C2 C 0.9007(3) 0.69280(11) 0.58868(15) 0.0372(6) Uani 1 1 d . . . . .
H2 H 0.955770 0.680245 0.630093 0.045 Uiso 1 1 calc R . . . .
C3 C 0.9547(3) 0.70353(11) 0.52053(15) 0.0344(6) Uani 1 1 d . . . . .
H3 H 1.046739 0.698763 0.516033 0.041 Uiso 1 1 calc R . . . .
C4 C 0.8781(3) 0.72094(11) 0.45919(17) 0.0412(7) Uani 1 1 d . . . . .
H4 H 0.916902 0.727947 0.412646 0.049 Uiso 1 1 calc R . . . .
C5 C 0.7486(3) 0.72803(13) 0.46505(17) 0.0469(7) Uani 1 1 d . . . . .
H5 H 0.695481 0.739405 0.422211 0.056 Uiso 1 1 calc R . . . .
C6 C 0.6924(3) 0.71916(12) 0.53159(16) 0.0402(7) Uani 1 1 d . . . . .
H6 H 0.600558 0.725994 0.533704 0.048 Uiso 1 1 calc R . . . .
C7 C 0.7498(2) 0.82543(10) 0.71358(14) 0.0282(5) Uani 1 1 d . . . . .
H7A H 0.788076 0.812544 0.762304 0.042 Uiso 1 1 calc GR . . . .
H7B H 0.768460 0.865662 0.707353 0.042 Uiso 1 1 calc GR . . . .
H7C H 0.788451 0.804049 0.673041 0.042 Uiso 1 1 calc GR . . . .
C8 C 0.4980(3) 0.84621(12) 0.61986(15) 0.0359(6) Uani 1 1 d . . . . .
H8A H 0.532752 0.826221 0.576942 0.054 Uiso 1 1 calc GR . . . .
H8B H 0.523343 0.886033 0.617996 0.054 Uiso 1 1 calc GR . . . .
H8C H 0.401707 0.843184 0.617654 0.054 Uiso 1 1 calc GR . . . .
C9 C 0.5038(2) 0.85875(10) 0.78752(14) 0.0303(6) Uani 1 1 d . . . . .
H9A H 0.407325 0.858210 0.784636 0.045 Uiso 1 1 calc GR . . . .
H9B H 0.534828 0.897596 0.782054 0.045 Uiso 1 1 calc GR . . . .
H9C H 0.536422 0.843753 0.836349 0.045 Uiso 1 1 calc GR . . . .
C10 C 0.2425(2) 0.76460(10) 0.73798(15) 0.0313(6) Uani 1 1 d . . . . .
H10A H 0.258332 0.776205 0.790563 0.047 Uiso 1 1 calc GR . . . .
H10B H 0.157269 0.745353 0.732108 0.047 Uiso 1 1 calc GR . . . .
H10C H 0.241770 0.797943 0.705405 0.047 Uiso 1 1 calc GR . . . .
C11 C 0.3291(3) 0.69306(17) 0.6126(2) 0.0681(12) Uani 1 1 d . . . . .
H11A H 0.328385 0.725984 0.579316 0.102 Uiso 1 1 calc GR . . . .
H11B H 0.241189 0.676035 0.611137 0.102 Uiso 1 1 calc GR . . . .
H11C H 0.392938 0.665404 0.595872 0.102 Uiso 1 1 calc GR . . . .
C12 C 0.3637(3) 0.65230(13) 0.7728(3) 0.0740(13) Uani 1 1 d . . . . .
H12A H 0.427253 0.623723 0.758224 0.111 Uiso 1 1 calc GR . . . .
H12B H 0.274433 0.636788 0.767174 0.111 Uiso 1 1 calc GR . . . .
H12C H 0.382901 0.663218 0.825347 0.111 Uiso 1 1 calc GR . . . .
C13 C 0.6377(4) 0.55688(12) 0.6483(2) 0.0729(13) Uani 1 1 d . . . . .
H13B H 0.643099 0.517591 0.631679 0.109 Uiso 1 1 calc GR . . . .
H13A H 0.675933 0.581584 0.611078 0.109 Uiso 1 1 calc GR . . . .
H13C H 0.545225 0.567097 0.653637 0.109 Uiso 1 1 calc GR . . . .
C14 C 0.6532(4) 0.51336(13) 0.8058(2) 0.0698(11) Uani 1 1 d . . . . .
H14A H 0.708783 0.509233 0.852160 0.105 Uiso 1 1 calc GR . . . .
H14B H 0.644067 0.476733 0.780567 0.105 Uiso 1 1 calc GR . . . .
H14C H 0.566001 0.527124 0.818214 0.105 Uiso 1 1 calc GR . . . .
C15 C 0.9015(3) 0.53918(13) 0.72674(19) 0.0567(9) Uani 1 1 d . . . . .
H15A H 0.944316 0.564350 0.691777 0.085 Uiso 1 1 calc GR . . . .
H15B H 0.896955 0.501009 0.705655 0.085 Uiso 1 1 calc GR . . . .
H15C H 0.952424 0.538550 0.775043 0.085 Uiso 1 1 calc GR . . . .
C16 C 0.8289(3) 0.60052(13) 0.92864(16) 0.0495(8) Uani 1 1 d . . . . .
H16A H 0.744210 0.585928 0.944083 0.074 Uiso 1 1 calc GR . . . .
H16B H 0.877921 0.616634 0.972403 0.074 Uiso 1 1 calc GR . . . .
H16C H 0.879932 0.569732 0.907767 0.074 Uiso 1 1 calc GR . . . .
C17 C 0.9646(3) 0.68873(13) 0.8406(2) 0.0503(8) Uani 1 1 d . . . . .
H17A H 1.021877 0.660665 0.818477 0.075 Uiso 1 1 calc GR . . . .
H17B H 1.004515 0.701341 0.889083 0.075 Uiso 1 1 calc GR . . . .
H17C H 0.953731 0.721063 0.806549 0.075 Uiso 1 1 calc GR . . . .
C18 C 0.6992(3) 0.71273(12) 0.89864(16) 0.0415(7) Uani 1 1 d . . . . .
H18A H 0.686815 0.744128 0.863140 0.062 Uiso 1 1 calc GR . . . .
H18B H 0.745096 0.726242 0.945003 0.062 Uiso 1 1 calc GR . . . .
H18C H 0.613140 0.697392 0.910406 0.062 Uiso 1 1 calc GR . . . .
O00H O 0.6979(5) 0.4279(2) 0.5601(3) 0.0273(12) Uani 0.4 1 d . . . G 1
C018 C 0.2402(5) 0.4634(2) 0.6238(3) 0.0384(11) Uani 0.6 1 d . . . H 1
H01A H 0.147892 0.455983 0.636150 0.046 Uiso 0.6 1 calc R . . H 1
H01B H 0.282325 0.486788 0.664393 0.046 Uiso 0.6 1 calc R . . H 1
C019 C 0.1821(5) 0.5471(2) 0.5586(3) 0.0419(11) Uani 0.6 1 d . . . H 1
H01C H 0.230885 0.570326 0.596915 0.050 Uiso 0.6 1 calc R . . H 1
H01D H 0.089970 0.542845 0.573270 0.050 Uiso 0.6 1 calc R . . H 1
O00G O 0.6762(4) 0.41370(15) 0.52800(19) 0.0275(8) Uani 0.6 1 d . . . G 2
C0AA C 0.1430(6) 0.5140(3) 0.4972(4) 0.0377(16) Uani 0.4 1 d . . . H 2
H0AA H 0.055280 0.513782 0.518948 0.045 Uiso 0.4 1 calc R . . H 2
H0AB H 0.139009 0.491070 0.450700 0.045 Uiso 0.4 1 calc R . . H 2
C1AA C 0.2105(7) 0.4334(3) 0.5684(5) 0.0460(19) Uani 0.4 1 d . . . H 2
H1AA H 0.125500 0.431965 0.593032 0.055 Uiso 0.4 1 calc R . . H 2
H1AB H 0.201596 0.411438 0.521090 0.055 Uiso 0.4 1 calc R . . H 2
K003 K 1.000000 1.000000 0.500000 0.03137(18) Uani 1 2 d S T P . .
O00B O 0.95211(16) 0.89710(7) 0.56704(9) 0.0292(4) Uani 1 1 d . . . . .
O008 O 1.17990(16) 0.95598(7) 0.60876(10) 0.0319(4) Uani 1 1 d . . . . .
O009 O 1.19923(16) 1.06651(7) 0.56073(10) 0.0321(4) Uani 1 1 d . . . . .
C00I C 1.2404(3) 1.11121(11) 0.51324(15) 0.0362(6) Uani 1 1 d . . . . .
H00N H 1.291979 1.095680 0.472290 0.043 Uiso 1 1 calc R . . . .
H00M H 1.297040 1.137979 0.542849 0.043 Uiso 1 1 calc R . . . .
C00L C 1.1316(3) 0.91245(11) 0.65473(15) 0.0341(6) Uani 1 1 d . . . . .
H00O H 1.070153 0.928358 0.690597 0.041 Uiso 1 1 calc R . . . .
H00P H 1.205490 0.894256 0.683917 0.041 Uiso 1 1 calc R . . . .
C00M C 1.0617(3) 0.87004(11) 0.60483(15) 0.0335(6) Uani 1 1 d . . . . .
H00Q H 1.122118 0.855187 0.567679 0.040 Uiso 1 1 calc R . . . .
H00R H 1.031136 0.838097 0.635249 0.040 Uiso 1 1 calc R . . . .
C00P C 0.8788(3) 0.85903(11) 0.51929(15) 0.0335(6) Uani 1 1 d . . . . .
H00S H 0.852131 0.825772 0.548522 0.040 Uiso 1 1 calc R . . . .
H00T H 0.933626 0.845854 0.478367 0.040 Uiso 1 1 calc R . . . .
C00Y C 1.2552(3) 0.99630(12) 0.65149(17) 0.0429(7) Uani 1 1 d . . . . .
H00U H 1.329022 0.977492 0.679987 0.051 Uiso 1 1 calc R . . . .
H00V H 1.199342 1.015294 0.687802 0.051 Uiso 1 1 calc R . . . .
C011 C 1.3071(3) 1.03850(12) 0.59796(17) 0.0423(7) Uani 1 1 d . . . . .
H01E H 1.363976 1.066157 0.625798 0.051 Uiso 1 1 calc R . . . .
H01F H 1.360443 1.019229 0.560668 0.051 Uiso 1 1 calc R . . . .


_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 1.9746(18) . ?
Fe1 N2 1.9751(19) . ?
Fe1 C1 2.061(3) . ?
K002 O00C 2.8101(17) 3_666 ?
K002 O00C 2.8101(17) . ?
K002 O00E 2.7647(18) 3_666 ?
K002 O00E 2.7646(17) . ?
K002 O00H 2.808(5) 3_666 ?
K002 O00H 2.808(5) . ?
K002 O00G 2.748(4) 3_666 ?
K002 O00G 2.748(4) . ?
Si1 N1 1.7027(19) . ?
Si1 C7 1.876(2) . ?
Si1 C8 1.876(3) . ?
Si1 C9 1.881(2) . ?
Si2 N1 1.7009(19) . ?
Si2 C10 1.873(2) . ?
Si2 C11 1.867(3) . ?
Si2 C12 1.866(3) . ?
Si3 N2 1.6995(19) . ?
Si3 C16 1.869(3) . ?
Si3 C17 1.879(3) . ?
Si3 C18 1.869(3) . ?
Si4 N2 1.6883(19) . ?
Si4 C13 1.877(3) . ?
Si4 C14 1.882(4) . ?
Si4 C15 1.870(3) . ?
O00C C018 1.462(5) . ?
O00C C019 1.448(5) . ?
O00C C0AA 1.464(7) . ?
O00C C1AA 1.474(7) . ?
O00E C0 1.328(3) . ?
O00E C00U 1.381(3) . ?
C0 H0A 0.9900 . ?
C0 H0B 0.9900 . ?
C0 C00W 1.430(4) . ?
C00N H00A 0.9900 . ?
C00N H00B 0.9900 . ?
C00N H00C 0.9900 . ?
C00N H00D 0.9900 . ?
C00N O00H 1.418(6) . ?
C00N C019 1.522(5) 3_666 ?
C00N O00G 1.445(5) . ?
C00N C0AA 1.520(7) 3_666 ?
C00U H00E 0.9900 . ?
C00U H00F 0.9900 . ?
C00U H00G 0.9900 . ?
C00U H00H 0.9900 . ?
C00U C018 1.473(5) . ?
C00U C1AA 1.425(8) . ?
C00W H00I 0.9900 . ?
C00W H00J 0.9900 . ?
C00W H00K 0.9900 . ?
C00W H00L 0.9900 . ?
C00W O00H 1.342(6) . ?
C00W O00G 1.399(4) . ?
C1 C2 1.445(4) . ?
C1 C6 1.413(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.380(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.371(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.336(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.357(4) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C018 H01A 0.9900 . ?
C018 H01B 0.9900 . ?
C019 H01C 0.9900 . ?
C019 H01D 0.9900 . ?
C0AA H0AA 0.9900 . ?
C0AA H0AB 0.9900 . ?
C1AA H1AA 0.9900 . ?
C1AA H1AB 0.9900 . ?
K003 O00B 2.7698(16) . ?
K003 O00B 2.7698(16) 3_776 ?
K003 O008 2.7946(17) . ?
K003 O008 2.7945(17) 3_776 ?
K003 O009 2.7442(16) 3_776 ?
K003 O009 2.7442(16) . ?
O00B C00M 1.424(3) . ?
O00B C00P 1.424(3) . ?
O008 C00L 1.420(3) . ?
O008 C00Y 1.420(3) . ?
O009 C00I 1.431(3) . ?
O009 C011 1.417(3) . ?
C00I H00N 0.9900 . ?
C00I H00M 0.9900 . ?
C00I C00P 1.493(4) 3_776 ?
C00L H00O 0.9900 . ?
C00L H00P 0.9900 . ?
C00L C00M 1.496(4) . ?
C00M H00Q 0.9900 . ?
C00M H00R 0.9900 . ?
C00P H00S 0.9900 . ?
C00P H00T 0.9900 . ?
C00Y H00U 0.9900 . ?
C00Y H00V 0.9900 . ?
C00Y C011 1.496(4) . ?
C011 H01E 0.9900 . ?
C011 H01F 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
N1 Fe1 N2 121.58(8) . . ?
N1 Fe1 C1 115.84(10) . . ?
N2 Fe1 C1 122.57(10) . . ?
O00C K002 O00C 180.0 . 3_666 ?
O00E K002 O00C 119.13(5) . 3_666 ?
O00E K002 O00C 119.13(5) 3_666 . ?
O00E K002 O00C 60.87(5) . . ?
O00E K002 O00C 60.87(5) 3_666 3_666 ?
O00E K002 O00E 180.0 . 3_666 ?
O00E K002 O00H 121.01(12) . 3_666 ?
O00E K002 O00H 58.99(12) . . ?
O00E K002 O00H 121.01(12) 3_666 . ?
O00E K002 O00H 58.99(12) 3_666 3_666 ?
O00H K002 O00C 60.34(11) 3_666 . ?
O00H K002 O00C 60.35(11) . 3_666 ?
O00H K002 O00C 119.65(11) 3_666 3_666 ?
O00H K002 O00C 119.66(11) . . ?
O00H K002 O00H 180.0 3_666 . ?
O00G K002 O00C 60.02(9) 3_666 . ?
O00G K002 O00C 119.98(9) . . ?
O00G K002 O00E 60.08(9) . . ?
O00G K002 O00E 119.92(9) 3_666 . ?
N1 Si1 C7 111.20(10) . . ?
N1 Si1 C8 112.92(11) . . ?
N1 Si1 C9 113.65(10) . . ?
C7 Si1 C8 107.33(12) . . ?
C7 Si1 C9 105.56(11) . . ?
C8 Si1 C9 105.66(12) . . ?
N1 Si2 C10 114.05(10) . . ?
N1 Si2 C11 111.77(13) . . ?
N1 Si2 C12 111.87(12) . . ?
C11 Si2 C10 105.18(14) . . ?
C12 Si2 C10 105.97(14) . . ?
C12 Si2 C11 107.5(2) . . ?
N2 Si3 C16 114.13(12) . . ?
N2 Si3 C17 111.10(13) . . ?
N2 Si3 C18 112.14(12) . . ?
C16 Si3 C17 105.94(15) . . ?
C18 Si3 C16 106.99(13) . . ?
C18 Si3 C17 106.01(14) . . ?
N2 Si4 C13 112.06(11) . . ?
N2 Si4 C14 113.47(15) . . ?
N2 Si4 C15 113.03(13) . . ?
C13 Si4 C14 104.92(18) . . ?
C15 Si4 C13 105.75(17) . . ?
C15 Si4 C14 106.97(17) . . ?
C018 O00C K002 112.6(2) . . ?
C019 O00C K002 112.7(2) . . ?
C019 O00C C018 108.3(3) . . ?
C0AA O00C K002 113.1(3) . . ?
C0AA O00C C1AA 107.8(4) . . ?
C1AA O00C K002 110.7(3) . . ?
C0 O00E K002 119.00(17) . . ?
C0 O00E C00U 120.1(2) . . ?
C00U O00E K002 116.51(15) . . ?
Si1 N1 Fe1 115.89(10) . . ?
Si2 N1 Fe1 114.57(10) . . ?
Si2 N1 Si1 126.30(11) . . ?
Si3 N2 Fe1 115.48(10) . . ?
Si4 N2 Fe1 116.92(10) . . ?
Si4 N2 Si3 126.03(11) . . ?
O00E C0 H0A 107.7 . . ?
O00E C0 H0B 107.7 . . ?
O00E C0 C00W 118.5(2) . . ?
H0A C0 H0B 107.1 . . ?
C00W C0 H0A 107.7 . . ?
C00W C0 H0B 107.7 . . ?
H00A C00N H00B 106.8 . . ?
H00C C00N H00D 106.9 . . ?
O00H C00N H00A 107.0 . . ?
O00H C00N H00B 107.0 . . ?
O00H C00N C019 121.1(3) . 3_666 ?
O00H C00N C0AA 108.9(4) . 3_666 ?
C019 C00N H00A 107.0 3_666 . ?
C019 C00N H00B 107.0 3_666 . ?
O00G C00N H00C 107.3 . . ?
O00G C00N H00D 107.3 . . ?
C0AA C00N H00C 107.3 3_666 . ?
C0AA C00N H00D 107.3 3_666 . ?
O00E C00U H00E 108.6 . . ?
O00E C00U H00F 108.6 . . ?
O00E C00U H00G 107.2 . . ?
O00E C00U H00H 107.2 . . ?
O00E C00U C018 114.9(3) . . ?
O00E C00U C1AA 120.4(3) . . ?
H00E C00U H00F 107.5 . . ?
H00G C00U H00H 106.9 . . ?
C018 C00U H00E 108.6 . . ?
C018 C00U H00F 108.6 . . ?
C1AA C00U H00G 107.2 . . ?
C1AA C00U H00H 107.2 . . ?
C0 C00W H00I 107.2 . . ?
C0 C00W H00J 107.2 . . ?
C0 C00W H00K 108.6 . . ?
C0 C00W H00L 108.6 . . ?
H00I C00W H00J 106.9 . . ?
H00K C00W H00L 107.6 . . ?
O00H C00W C0 120.3(3) . . ?
O00H C00W H00I 107.2 . . ?
O00H C00W H00J 107.2 . . ?
O00G C00W C0 114.5(3) . . ?
O00G C00W H00K 108.6 . . ?
O00G C00W H00L 108.6 . . ?
C2 C1 Fe1 123.8(2) . . ?
C6 C1 Fe1 122.9(2) . . ?
C6 C1 C2 113.1(2) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 C1 120.9(3) . . ?
C3 C2 H2 119.5 . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.2(3) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.8(3) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.7(3) . . ?
C6 C5 H5 119.7 . . ?
C1 C6 H6 117.9 . . ?
C5 C6 C1 124.3(3) . . ?
C5 C6 H6 117.9 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si1 C9 H9A 109.5 . . ?
Si1 C9 H9B 109.5 . . ?
Si1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si2 C11 H11A 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
Si2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si2 C12 H12A 109.5 . . ?
Si2 C12 H12B 109.5 . . ?
Si2 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si4 C13 H13B 109.5 . . ?
Si4 C13 H13A 109.5 . . ?
Si4 C13 H13C 109.5 . . ?
H13B C13 H13A 109.5 . . ?
H13B C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
Si4 C14 H14A 109.5 . . ?
Si4 C14 H14B 109.5 . . ?
Si4 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si4 C15 H15A 109.5 . . ?
Si4 C15 H15B 109.5 . . ?
Si4 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si3 C16 H16A 109.5 . . ?
Si3 C16 H16B 109.5 . . ?
Si3 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si3 C17 H17A 109.5 . . ?
Si3 C17 H17B 109.5 . . ?
Si3 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si3 C18 H18A 109.5 . . ?
Si3 C18 H18B 109.5 . . ?
Si3 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C00N O00H K002 114.9(3) . . ?
C00W O00H K002 117.0(3) . . ?
C00W O00H C00N 117.1(4) . . ?
O00C C018 C00U 107.3(3) . . ?
O00C C018 H01A 110.3 . . ?
O00C C018 H01B 110.3 . . ?
C00U C018 H01A 110.3 . . ?
C00U C018 H01B 110.3 . . ?
H01A C018 H01B 108.5 . . ?
O00C C019 C00N 105.3(3) . 3_666 ?
O00C C019 H01C 110.7 . . ?
O00C C019 H01D 110.7 . . ?
C00N C019 H01C 110.7 3_666 . ?
C00N C019 H01D 110.7 3_666 . ?
H01C C019 H01D 108.8 . . ?
C00N O00G K002 117.0(2) . . ?
C00W O00G K002 117.9(2) . . ?
C00W O00G C00N 111.7(3) . . ?
O00C C0AA C00N 104.6(4) . 3_666 ?
O00C C0AA H0AA 110.8 . . ?
O00C C0AA H0AB 110.8 . . ?
C00N C0AA H0AA 110.8 3_666 . ?
C00N C0AA H0AB 110.8 3_666 . ?
H0AA C0AA H0AB 108.9 . . ?
O00C C1AA H1AA 109.8 . . ?
O00C C1AA H1AB 109.8 . . ?
C00U C1AA O00C 109.2(5) . . ?
C00U C1AA H1AA 109.8 . . ?
C00U C1AA H1AB 109.8 . . ?
H1AA C1AA H1AB 108.3 . . ?
O00B K003 O00B 180.0 3_776 . ?
O00B K003 O008 59.76(5) 3_776 3_776 ?
O00B K003 O008 120.24(5) 3_776 . ?
O00B K003 O008 120.24(5) . 3_776 ?
O00B K003 O008 59.76(5) . . ?
O008 K003 O008 180.00(5) 3_776 . ?
O009 K003 O00B 61.34(5) 3_776 . ?
O009 K003 O00B 61.34(5) . 3_776 ?
O009 K003 O00B 118.66(5) . . ?
O009 K003 O00B 118.66(5) 3_776 3_776 ?
O009 K003 O008 120.06(5) . 3_776 ?
O009 K003 O008 120.06(5) 3_776 . ?
O009 K003 O008 59.94(5) . . ?
O009 K003 O008 59.94(5) 3_776 3_776 ?
O009 K003 O009 180.00(7) . 3_776 ?
C00M O00B K003 116.72(14) . . ?
C00P O00B K003 113.60(13) . . ?
C00P O00B C00M 111.62(18) . . ?
C00L O008 K003 115.87(14) . . ?
C00L O008 C00Y 112.0(2) . . ?
C00Y O008 K003 115.72(14) . . ?
C00I O009 K003 115.22(14) . . ?
C011 O009 K003 116.88(15) . . ?
C011 O009 C00I 112.32(19) . . ?
O009 C00I H00N 109.9 . . ?
O009 C00I H00M 109.9 . . ?
O009 C00I C00P 108.8(2) . 3_776 ?
H00N C00I H00M 108.3 . . ?
C00P C00I H00N 109.9 3_776 . ?
C00P C00I H00M 109.9 3_776 . ?
O008 C00L H00O 110.0 . . ?
O008 C00L H00P 110.0 . . ?
O008 C00L C00M 108.4(2) . . ?
H00O C00L H00P 108.4 . . ?
C00M C00L H00O 110.0 . . ?
C00M C00L H00P 110.0 . . ?
O00B C00M C00L 108.2(2) . . ?
O00B C00M H00Q 110.1 . . ?
O00B C00M H00R 110.1 . . ?
C00L C00M H00Q 110.1 . . ?
C00L C00M H00R 110.1 . . ?
H00Q C00M H00R 108.4 . . ?
O00B C00P C00I 108.7(2) . 3_776 ?
O00B C00P H00S 109.9 . . ?
O00B C00P H00T 109.9 . . ?
C00I C00P H00S 109.9 3_776 . ?
C00I C00P H00T 109.9 3_776 . ?
H00S C00P H00T 108.3 . . ?
O008 C00Y H00U 110.1 . . ?
O008 C00Y H00V 110.1 . . ?
O008 C00Y C011 107.9(2) . . ?
H00U C00Y H00V 108.4 . . ?
C011 C00Y H00U 110.1 . . ?
C011 C00Y H00V 110.1 . . ?
O009 C011 C00Y 108.7(2) . . ?
O009 C011 H01E 109.9 . . ?
O009 C011 H01F 109.9 . . ?
C00Y C011 H01E 109.9 . . ?
C00Y C011 H01F 109.9 . . ?
H01E C011 H01F 108.3 . . ?

_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).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
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data_k(18c6)_fecl2_(3b)
_database_code_depnum_ccdc_archive 'CCDC 1858796'
_audit_update_record             
;
2018-11-08 deposited with the CCDC.
2019-01-14 downloaded from the CCDC.
;
_audit_creation_date             2018-11-07
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H60 Cl2 Fe K N2 O6 Si4'
_chemical_formula_sum            'C24 H60 Cl2 Fe K N2 O6 Si4'
_chemical_formula_weight         750.95
_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'
Cl Cl 0.1484 0.1585 '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                   11.9279(8)
_cell_length_b                   17.7448(12)
_cell_length_c                   20.9599(15)
_cell_angle_alpha                111.463(2)
_cell_angle_beta                 97.733(2)
_cell_angle_gamma                99.677(2)
_cell_volume                     3975.9(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9930
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.48
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   0.927
_shelx_estimated_absorpt_T_min   0.801
_exptl_absorpt_coefficient_mu    0.773
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.516
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 104905 reflections, Rint = 0.0932
 (41863 with I > 3sig(I), Rint = 0.0667)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1604
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0646
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13943
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.137
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11854
_reflns_number_total             13943
_reflns_special_details          
;
 _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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.585
_refine_diff_density_min         -0.717
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1060
_refine_ls_number_reflns         13943
_refine_ls_number_restraints     1950
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0485
_refine_ls_restrained_S_all      0.972
_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)+(0.0508P)²+2.3010P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1070
_refine_ls_wR_factor_ref         0.1141
_refine_special_details          
;
 Refined as a 3-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.359(14)
 0.139(4) 0.502(13)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 N3-Si8 \\sim N3-Si9
 with sigma of 0.02
 Si8-C28 \\sim Si9-C24
 with sigma of 0.02
 Si8-C23 \\sim Si9-C27
 with sigma of 0.02
 Si8-C26 \\sim Si9-C29
 with sigma of 0.02
 N3-C28 \\sim N3-C24
 with sigma of 0.04
 N3-C23 \\sim N3-C27
 with sigma of 0.04
 N3-C26 \\sim N3-C29
 with sigma of 0.04
 C28-C23 \\sim C24-C27
 with sigma of 0.04
 C28-C26 \\sim C24-C29
 with sigma of 0.04
 C23-C26 \\sim C27-C29
 with sigma of 0.04
 K2-Cl2 \\sim K1-Cl2
 with sigma of 0.02
 K2-Cl1 \\sim K1-Cl1
 with sigma of 0.02
 K2-O1 \\sim K1-O2
 with sigma of 0.02
 K2-O3 \\sim K1-O4
 with sigma of 0.02
 K2-O11 \\sim K1-O12
 with sigma of 0.02
 K2-O5 \\sim K1-O6
 with sigma of 0.02
 K2-O9 \\sim K1-O10
 with sigma of 0.02
 K2-O7 \\sim K1-O8
 with sigma of 0.02
 O1-C30 \\sim O2-C32
 with sigma of 0.02
 O1-C54 \\sim O2-C58
 with sigma of 0.02
 O3-C31 \\sim O4-C33
 with sigma of 0.02
 O3-C34 \\sim O4-C36
 with sigma of 0.02
 O11-C56 \\sim O12-C57
 with sigma of 0.02
 O11-C49 \\sim O12-C51
 with sigma of 0.02
 O5-C35 \\sim O6-C37
 with sigma of 0.02
 O5-C38 \\sim O6-C40
 with sigma of 0.02
 O9-C43 \\sim O10-C45
 with sigma of 0.02
 O9-C46 \\sim O10-C50
 with sigma of 0.02
 O7-C39 \\sim O8-C41
 with sigma of 0.02
 O7-C42 \\sim O8-C44
 with sigma of 0.02
 C30-C31 \\sim C32-C33
 with sigma of 0.02
 C54-C56 \\sim C58-C57
 with sigma of 0.02
 C34-C35 \\sim C36-C37
 with sigma of 0.02
 C43-C42 \\sim C45-C44
 with sigma of 0.02
 C46-C49 \\sim C50-C51
 with sigma of 0.02
 C39-C38 \\sim C41-C40
 with sigma of 0.02
 K2-C30 \\sim K1-C32
 with sigma of 0.04
 K2-C31 \\sim K1-C33
 with sigma of 0.04
 K2-C54 \\sim K1-C58
 with sigma of 0.04
 K2-C34 \\sim K1-C36
 with sigma of 0.04
 K2-C43 \\sim K1-C45
 with sigma of 0.04
 K2-C56 \\sim K1-C57
 with sigma of 0.04
 K2-C35 \\sim K1-C37
 with sigma of 0.04
 K2-C46 \\sim K1-C50
 with sigma of 0.04
 K2-C39 \\sim K1-C41
 with sigma of 0.04
 K2-C38 \\sim K1-C40
 with sigma of 0.04
 K2-C49 \\sim K1-C51
 with sigma of 0.04
 K2-C42 \\sim K1-C44
 with sigma of 0.04
 Cl2-O1 \\sim Cl2-O2
 with sigma of 0.04
 Cl2-O3 \\sim Cl2-O4
 with sigma of 0.04
 Cl2-O11 \\sim Cl2-O12
 with sigma of 0.04
 Cl2-O5 \\sim Cl2-O6
 with sigma of 0.04
 Cl2-O9 \\sim Cl2-O10
 with sigma of 0.04
 Cl2-O7 \\sim Cl2-O8
 with sigma of 0.04
 Cl1-O1 \\sim Cl1-O2
 with sigma of 0.04
 Cl1-O3 \\sim Cl1-O4
 with sigma of 0.04
 Cl1-O11 \\sim Cl1-O12
 with sigma of 0.04
 Cl1-O5 \\sim Cl1-O6
 with sigma of 0.04
 Cl1-O9 \\sim Cl1-O10
 with sigma of 0.04
 Cl1-O7 \\sim Cl1-O8
 with sigma of 0.04
 O1-O3 \\sim O2-O4
 with sigma of 0.04
 O1-O11 \\sim O2-O12
 with sigma of 0.04
 O1-O5 \\sim O2-O6
 with sigma of 0.04
 O1-O9 \\sim O2-O10
 with sigma of 0.04
 O1-O7 \\sim O2-O8
 with sigma of 0.04
 O1-C31 \\sim O2-C33
 with sigma of 0.04
 O1-C56 \\sim O2-C57
 with sigma of 0.04
 O3-O11 \\sim O4-O12
 with sigma of 0.04
 O3-O5 \\sim O4-O6
 with sigma of 0.04
 O3-O9 \\sim O4-O10
 with sigma of 0.04
 O3-O7 \\sim O4-O8
 with sigma of 0.04
 O3-C30 \\sim O4-C32
 with sigma of 0.04
 O3-C35 \\sim O4-C37
 with sigma of 0.04
 O11-O5 \\sim O12-O6
 with sigma of 0.04
 O11-O9 \\sim O12-O10
 with sigma of 0.04
 O11-O7 \\sim O12-O8
 with sigma of 0.04
 O11-C54 \\sim O12-C58
 with sigma of 0.04
 O11-C46 \\sim O12-C50
 with sigma of 0.04
 O5-O9 \\sim O6-O10
 with sigma of 0.04
 O5-O7 \\sim O6-O8
 with sigma of 0.04
 O5-C34 \\sim O6-C36
 with sigma of 0.04
 O5-C39 \\sim O6-C41
 with sigma of 0.04
 O9-O7 \\sim O10-O8
 with sigma of 0.04
 O9-C49 \\sim O10-C51
 with sigma of 0.04
 O9-C42 \\sim O10-C44
 with sigma of 0.04
 O7-C43 \\sim O8-C45
 with sigma of 0.04
 O7-C38 \\sim O8-C40
 with sigma of 0.04
 C30-C54 \\sim C32-C58
 with sigma of 0.04
 C31-C34 \\sim C33-C36
 with sigma of 0.04
 C43-C46 \\sim C45-C50
 with sigma of 0.04
 C56-C49 \\sim C57-C51
 with sigma of 0.04
 C35-C38 \\sim C37-C40
 with sigma of 0.04
 C39-C42 \\sim C41-C44
 with sigma of 0.04
 K3-Cl4 \\sim K4-Cl4
 with sigma of 0.02
 K3-Cl3 \\sim K4-Cl3
 with sigma of 0.02
 K3-O23 \\sim K4-O24
 with sigma of 0.02
 K3-O21 \\sim K4-O22
 with sigma of 0.02
 K3-O19 \\sim K4-O20
 with sigma of 0.02
 K3-O15 \\sim K4-O16
 with sigma of 0.02
 K3-O17 \\sim K4-O18
 with sigma of 0.02
 K3-O25 \\sim K4-O26
 with sigma of 0.02
 O23-C73 \\sim O24-C75
 with sigma of 0.02
 O23-C78 \\sim O24-C76
 with sigma of 0.02
 O21-C72 \\sim O22-C74
 with sigma of 0.02
 O21-C68 \\sim O22-C70
 with sigma of 0.02
 O19-C67 \\sim O20-C69
 with sigma of 0.02
 O19-C64 \\sim O20-C66
 with sigma of 0.02
 O15-C81 \\sim O16-C83
 with sigma of 0.02
 O15-C59 \\sim O16-C61
 with sigma of 0.02
 O17-C60 \\sim O18-C62
 with sigma of 0.02
 O17-C63 \\sim O18-C65
 with sigma of 0.02
 O25-C80 \\sim O26-C82
 with sigma of 0.02
 O25-C79 \\sim O26-C77
 with sigma of 0.02
 C72-C73 \\sim C74-C75
 with sigma of 0.02
 C68-C67 \\sim C70-C69
 with sigma of 0.02
 C80-C81 \\sim C82-C83
 with sigma of 0.02
 C59-C60 \\sim C61-C62
 with sigma of 0.02
 C64-C63 \\sim C66-C65
 with sigma of 0.02
 C79-C78 \\sim C77-C76
 with sigma of 0.02
 K3-C72 \\sim K4-C74
 with sigma of 0.04
 K3-C68 \\sim K4-C70
 with sigma of 0.04
 K3-C80 \\sim K4-C82
 with sigma of 0.04
 K3-C73 \\sim K4-C75
 with sigma of 0.04
 K3-C81 \\sim K4-C83
 with sigma of 0.04
 K3-C67 \\sim K4-C69
 with sigma of 0.04
 K3-C59 \\sim K4-C61
 with sigma of 0.04
 K3-C60 \\sim K4-C62
 with sigma of 0.04
 K3-C64 \\sim K4-C66
 with sigma of 0.04
 K3-C63 \\sim K4-C65
 with sigma of 0.04
 K3-C79 \\sim K4-C77
 with sigma of 0.04
 K3-C78 \\sim K4-C76
 with sigma of 0.04
 Cl4-O23 \\sim Cl4-O24
 with sigma of 0.04
 Cl4-O21 \\sim Cl4-O22
 with sigma of 0.04
 Cl4-O19 \\sim Cl4-O20
 with sigma of 0.04
 Cl4-O15 \\sim Cl4-O16
 with sigma of 0.04
 Cl4-O17 \\sim Cl4-O18
 with sigma of 0.04
 Cl4-O25 \\sim Cl4-O26
 with sigma of 0.04
 Cl3-O23 \\sim Cl3-O24
 with sigma of 0.04
 Cl3-O21 \\sim Cl3-O22
 with sigma of 0.04
 Cl3-O19 \\sim Cl3-O20
 with sigma of 0.04
 Cl3-O15 \\sim Cl3-O16
 with sigma of 0.04
 Cl3-O17 \\sim Cl3-O18
 with sigma of 0.04
 Cl3-O25 \\sim Cl3-O26
 with sigma of 0.04
 O23-O21 \\sim O24-O22
 with sigma of 0.04
 O23-O19 \\sim O24-O20
 with sigma of 0.04
 O23-O15 \\sim O24-O16
 with sigma of 0.04
 O23-O17 \\sim O24-O18
 with sigma of 0.04
 O23-O25 \\sim O24-O26
 with sigma of 0.04
 O23-C72 \\sim O24-C74
 with sigma of 0.04
 O23-C79 \\sim O24-C77
 with sigma of 0.04
 O21-O19 \\sim O22-O20
 with sigma of 0.04
 O21-O15 \\sim O22-O16
 with sigma of 0.04
 O21-O17 \\sim O22-O18
 with sigma of 0.04
 O21-O25 \\sim O22-O26
 with sigma of 0.04
 O21-C73 \\sim O22-C75
 with sigma of 0.04
 O21-C67 \\sim O22-C69
 with sigma of 0.04
 O19-O15 \\sim O20-O16
 with sigma of 0.04
 O19-O17 \\sim O20-O18
 with sigma of 0.04
 O19-O25 \\sim O20-O26
 with sigma of 0.04
 O19-C68 \\sim O20-C70
 with sigma of 0.04
 O19-C63 \\sim O20-C65
 with sigma of 0.04
 O15-O17 \\sim O16-O18
 with sigma of 0.04
 O15-O25 \\sim O16-O26
 with sigma of 0.04
 O15-C80 \\sim O16-C82
 with sigma of 0.04
 O15-C60 \\sim O16-C62
 with sigma of 0.04
 O17-O25 \\sim O18-O26
 with sigma of 0.04
 O17-C59 \\sim O18-C61
 with sigma of 0.04
 O17-C64 \\sim O18-C66
 with sigma of 0.04
 O25-C81 \\sim O26-C83
 with sigma of 0.04
 O25-C78 \\sim O26-C76
 with sigma of 0.04
 C72-C68 \\sim C74-C70
 with sigma of 0.04
 C80-C79 \\sim C82-C77
 with sigma of 0.04
 C73-C78 \\sim C75-C76
 with sigma of 0.04
 C81-C59 \\sim C83-C61
 with sigma of 0.04
 C67-C64 \\sim C69-C66
 with sigma of 0.04
 C60-C63 \\sim C62-C65
 with sigma of 0.04
 Si7-C22 \\sim Si7-C21
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Si8 \\sim C23 \\sim H23A \\sim H23B \\sim H23C \\sim C26 \\sim H26A \\sim H26B
\\sim H26C \\sim C28 \\sim H28A \\sim H28B \\sim H28C: within 1.7A with sigma
of 0.04 and sigma for terminal atoms of 0.08
Si9 \\sim C24 \\sim C27 \\sim C29: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
K3 \\sim O15 \\sim O17 \\sim O19 \\sim O21 \\sim O23 \\sim O25 \\sim C59 \\sim
H59A \\sim H59B \\sim C60 \\sim H60A \\sim H60B \\sim C63 \\sim H63A \\sim H63B
\\sim C64 \\sim H64A \\sim H64B \\sim C67 \\sim H67A \\sim H67B \\sim C68 \\sim
H68A \\sim H68B \\sim C72 \\sim H72A \\sim H72B \\sim C73 \\sim H73A \\sim H73B
\\sim C78 \\sim H78A \\sim H78B \\sim C79 \\sim H79A \\sim H79B \\sim C80 \\sim
H80A \\sim H80B \\sim C81 \\sim H81A \\sim H81B: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08
K4 \\sim O16 \\sim O18 \\sim O20 \\sim O22 \\sim O24 \\sim O26 \\sim C61 \\sim
H61A \\sim H61B \\sim C62 \\sim H62A \\sim H62B \\sim C65 \\sim H65A \\sim H65B
\\sim C66 \\sim H66A \\sim H66B \\sim C69 \\sim H69A \\sim H69B \\sim C70 \\sim
H70A \\sim H70B \\sim C74 \\sim H74A \\sim H74B \\sim C75 \\sim H75A \\sim H75B
\\sim C76 \\sim H76A \\sim H76B \\sim C77 \\sim H77A \\sim H77B \\sim C82 \\sim
H82A \\sim H82B \\sim C83 \\sim H83A \\sim H83B: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08
Uanis(Si8) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C26)
\\sim Ueq, : with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C24) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(Si9)
\\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(K2) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(O11) \\sim
Ueq, Uanis(O5) \\sim Ueq, Uanis(O9) \\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(C30)
\\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C34) \\sim Ueq,
Uanis(C43) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C46)
\\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C49) \\sim Ueq,
Uanis(C42) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(K1) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(O12) \\sim
Ueq, Uanis(O6) \\sim Ueq, Uanis(O10) \\sim Ueq, Uanis(O8) \\sim Ueq, Uanis(C32)
\\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(C36) \\sim Ueq,
Uanis(C45) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C50)
\\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C51) \\sim Ueq,
Uanis(C44) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(K3) \\sim Ueq, Uanis(O23) \\sim Ueq, Uanis(O21) \\sim Ueq, Uanis(O15)
\\sim Ueq, Uanis(O25) \\sim Ueq, Uanis(C72) \\sim Ueq, Uanis(C68) \\sim Ueq,
Uanis(C80) \\sim Ueq, Uanis(C73) \\sim Ueq, Uanis(C81) \\sim Ueq, Uanis(C59)
\\sim Ueq, Uanis(C79) \\sim Ueq, Uanis(C78) \\sim Ueq, Uanis(O19) \\sim Ueq,
Uanis(O17) \\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C64)
\\sim Ueq, Uanis(C63) \\sim Ueq, : with sigma of 0.1 and sigma for terminal
atoms of 0.2
Uanis(O24) \\sim Ueq, Uanis(O22) \\sim Ueq, Uanis(O26) \\sim Ueq, Uanis(C74)
\\sim Ueq, Uanis(C82) \\sim Ueq, Uanis(C75) \\sim Ueq, Uanis(C77) \\sim Ueq,
Uanis(C76) \\sim Ueq, Uanis(K4) \\sim Ueq, Uanis(O20) \\sim Ueq, Uanis(O16)
\\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(C83) \\sim Ueq, Uanis(C69) \\sim Ueq,
Uanis(C61) \\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(O18) \\sim Ueq, Uanis(C66)
\\sim Ueq, Uanis(C65) \\sim Ueq, : with sigma of 0.1 and sigma for terminal
atoms of 0.2
Uanis(O1) = Uanis(O11)
Uanis(C54) = Uanis(C56)
Uanis(C43) = Uanis(C42)
Uanis(O10) = Uanis(O8) = Uanis(O12) = Uanis(O2)
Uanis(C44) = Uanis(C45) = Uanis(C33) = Uanis(C32)
Uanis(C30) = Uanis(C31) = Uanis(C34) = Uanis(C35)
Uanis(C81) = Uanis(C80)
5. Rigid body (RIGU) restrains
 Si8, C23, H23A, H23B, H23C, C26, H26A, H26B, H26C, C28, H28A, H28B, H28C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Si9, C24, C27, C29
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 K2, O1, O3, O5, O7, O9, O11, C30, C31, C34, C35, C38, C39, C42, C43, C46, C49,
  C54, C56
 with sigma for 1-2 distances of 0.00004 and sigma for 1-3 distances of 0.00004
 K1, O2, O4, O6, O8, O10, O12, C32, C33, C36, C37, C40, C41, C44, C45, C50,
 C51, C57, C58
 with sigma for 1-2 distances of 0.00004 and sigma for 1-3 distances of 0.00004
 K3, O15, O17, O19, O21, O23, O25, C59, H59A, H59B, C60, H60A, H60B, C63, H63A,
  H63B, C64, H64A, H64B, C67, H67A, H67B, C68, H68A, H68B, C72, H72A, H72B, C73,
  H73A, H73B, C78, H78A, H78B, C79, H79A, H79B, C80, H80A, H80B, C81, H81A, H81B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 K4, O16, O18, O20, O22, O24, O26, C61, H61A, H61B, C62, H62A, H62B, C65, H65A,
  H65B, C66, H66A, H66B, C69, H69A, H69B, C70, H70A, H70B, C74, H74A, H74B, C75,
  H75A, H75B, C76, H76A, H76B, C77, H77A, H77B, C82, H82A, H82B, C83, H83A, H83B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: K2(0.5) O1(0.5) O3(0.5) O5(0.5) O7(0.5) O9(0.5) O11(0.5) C30(0.5)
 H30A(0.5) H30B(0.5) C31(0.5) H31A(0.5) H31B(0.5) C34(0.5) H34B(0.5) H34A(0.5)
 C35(0.5) H35A(0.5) H35B(0.5) C38(0.5) H38A(0.5) H38B(0.5) C39(0.5) H39A(0.5)
 H39B(0.5) C42(0.5) H42A(0.5) H42B(0.5) C43(0.5) H43B(0.5) H43A(0.5) C46(0.5)
 H46A(0.5) H46B(0.5) C49(0.5) H49A(0.5) H49B(0.5) C54(0.5) H54A(0.5) H54B(0.5)
 C56(0.5) H56A(0.5) H56B(0.5) K1(0.5) O2(0.5) O4(0.5) O6(0.5) O8(0.5) O10(0.5)
 O12(0.5) C32(0.5) H32A(0.5) H32B(0.5) C33(0.5) H33A(0.5) H33B(0.5) C36(0.5)
 H36A(0.5) H36B(0.5) C37(0.5) H37A(0.5) H37B(0.5) C40(0.5) H40A(0.5) H40B(0.5)
 C41(0.5) H41A(0.5) H41B(0.5) C44(0.5) H44A(0.5) H44B(0.5) C45(0.5) H45A(0.5)
 H45B(0.5) C50(0.5) H50A(0.5) H50B(0.5) C51(0.5) H51A(0.5) H51B(0.5) C57(0.5)
 H57A(0.5) H57B(0.5) C58(0.5) H58A(0.5) H58B(0.5) K3(0.5) Si8(0.5) O15(0.5)
 O17(0.5) O19(0.5) O21(0.5) O23(0.5) O25(0.5) C22(0.5) H22A(0.5) H22B(0.5)
 H22C(0.5) C23(0.5) H23A(0.5) H23B(0.5) H23C(0.5) C26(0.5) H26A(0.5) H26B(0.5)
 H26C(0.5) C28(0.5) H28A(0.5) H28B(0.5) H28C(0.5) C59(0.5) H59A(0.5) H59B(0.5)
 C60(0.5) H60A(0.5) H60B(0.5) C63(0.5) H63A(0.5) H63B(0.5) C64(0.5) H64A(0.5)
 H64B(0.5) C67(0.5) H67A(0.5) H67B(0.5) C68(0.5) H68A(0.5) H68B(0.5) C72(0.5)
 H72A(0.5) H72B(0.5) C73(0.5) H73A(0.5) H73B(0.5) C78(0.5) H78A(0.5) H78B(0.5)
 C79(0.5) H79A(0.5) H79B(0.5) C80(0.5) H80A(0.5) H80B(0.5) C81(0.5) H81A(0.5)
 H81B(0.5) K4(0.5) Si9(0.5) O16(0.5) O18(0.5) O20(0.5) O22(0.5) O24(0.5)
 O26(0.5) C21(0.5) H21A(0.5) H21B(0.5) H21C(0.5) C24(0.5) H24A(0.5) H24B(0.5)
 H24C(0.5) C27(0.5) H27A(0.5) H27B(0.5) H27C(0.5) C29(0.5) H29A(0.5) H29B(0.5)
 H29C(0.5) C61(0.5) H61A(0.5) H61B(0.5) C62(0.5) H62A(0.5) H62B(0.5) C65(0.5)
 H65A(0.5) H65B(0.5) C66(0.5) H66A(0.5) H66B(0.5) C69(0.5) H69A(0.5) H69B(0.5)
 C70(0.5) H70A(0.5) H70B(0.5) C74(0.5) H74A(0.5) H74B(0.5) C75(0.5) H75A(0.5)
 H75B(0.5) C76(0.5) H76A(0.5) H76B(0.5) C77(0.5) H77A(0.5) H77B(0.5) C82(0.5)
 H82A(0.5) H82B(0.5) C83(0.5) H83A(0.5) H83B(0.5)
7.a Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B), C31(H31A,H31B), C34(H34B,H34A), C35(H35A,H35B), C38(H38A,
 H38B), C39(H39A,H39B), C42(H42A,H42B), C43(H43B,H43A), C46(H46A,H46B),
 C49(H49A,H49B), C54(H54A,H54B), C56(H56A,H56B), C32(H32A,H32B), C33(H33A,H33B),
  C36(H36A,H36B), C37(H37A,H37B), C40(H40A,H40B), C41(H41A,H41B), C44(H44A,
 H44B), C45(H45A,H45B), C50(H50A,H50B), C51(H51A,H51B), C57(H57A,H57B),
 C58(H58A,H58B), C59(H59A,H59B), C60(H60A,H60B), C63(H63A,H63B), C64(H64A,H64B),
  C67(H67A,H67B), C68(H68A,H68B), C72(H72A,H72B), C73(H73A,H73B), C78(H78A,
 H78B), C79(H79A,H79B), C80(H80A,H80B), C81(H81A,H81B), C61(H61A,H61B),
 C62(H62A,H62B), C65(H65A,H65B), C66(H66A,H66B), C69(H69A,H69B), C70(H70A,H70B),
  C74(H74A,H74B), C75(H75A,H75B), C76(H76A,H76B), C77(H77A,H77B), C82(H82A,
 H82B), C83(H83A,H83B)
7.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3C,H3A,H3B), C4(H4A,H4B,H4C), C5(H5A,
 H5B,H5C), C6(H6B,H6A,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C),
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12B,H12C,H12A), C13(H13A,H13B,
 H13C), C14(H14B,H14C,H14A), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,
 H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C),
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C26(H26A,H26B,H26C), C28(H28A,H28B,
 H28C), C21(H21A,H21B,H21C), C24(H24A,H24B,H24C), C27(H27A,H27B,H27C), C29(H29A,
 H29B,H29C)
;
_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 0.80272(5) 0.51033(4) 0.26471(3) 0.02498(15) Uani 1 1 d . . . . .
Cl1 Cl 0.66157(9) 0.40056(7) 0.25396(8) 0.0392(3) Uani 1 1 d D . . . .
Cl2 Cl 0.68525(9) 0.58634(7) 0.23428(7) 0.0341(3) Uani 1 1 d D . . . .
Si1 Si 0.85767(11) 0.45938(9) 0.11233(7) 0.0350(3) Uani 1 1 d . . . . .
Si2 Si 0.98981(9) 0.40953(7) 0.21691(7) 0.0274(3) Uani 1 1 d . . . . .
Si3 Si 0.82748(11) 0.56581(11) 0.42956(8) 0.0423(4) Uani 1 1 d . . . . .
Si4 Si 0.98284(10) 0.66822(8) 0.37374(7) 0.0301(3) Uani 1 1 d . . . . .
N1 N 0.8945(3) 0.4661(2) 0.19726(19) 0.0252(8) Uani 1 1 d . . . . .
N2 N 0.8835(3) 0.5775(2) 0.3607(2) 0.0299(9) Uani 1 1 d . . . . .
C1 C 0.7121(5) 0.3850(5) 0.0689(3) 0.069(2) Uani 1 1 d . . . . .
H1A H 0.7125 0.3329 0.0752 0.104 Uiso 1 1 calc GR . . . .
H1B H 0.6962 0.3734 0.0187 0.104 Uiso 1 1 calc GR . . . .
H1C H 0.6517 0.4097 0.0901 0.104 Uiso 1 1 calc GR . . . .
C2 C 0.8537(5) 0.5603(4) 0.1064(3) 0.0510(14) Uani 1 1 d . . . . .
H2A H 0.7912 0.5818 0.1277 0.077 Uiso 1 1 calc GR . . . .
H2B H 0.8392 0.5525 0.0570 0.077 Uiso 1 1 calc GR . . . .
H2C H 0.9285 0.6001 0.1312 0.077 Uiso 1 1 calc GR . . . .
C3 C 0.9655(6) 0.4218(4) 0.0575(3) 0.0629(17) Uani 1 1 d . . . . .
H3C H 0.9737 0.3675 0.0567 0.094 Uiso 1 1 calc GR . . . .
H3A H 1.0411 0.4619 0.0776 0.094 Uiso 1 1 calc GR . . . .
H3B H 0.9377 0.4165 0.0095 0.094 Uiso 1 1 calc GR . . . .
C4 C 1.1433(4) 0.4518(3) 0.2151(3) 0.0385(12) Uani 1 1 d . . . . .
H4A H 1.1470 0.4495 0.1680 0.058 Uiso 1 1 calc GR . . . .
H4B H 1.1933 0.4182 0.2270 0.058 Uiso 1 1 calc GR . . . .
H4C H 1.1699 0.5097 0.2493 0.058 Uiso 1 1 calc GR . . . .
C5 C 0.9936(4) 0.4087(3) 0.3055(3) 0.0375(12) Uani 1 1 d . . . . .
H5A H 1.0249 0.4655 0.3412 0.056 Uiso 1 1 calc GR . . . .
H5B H 1.0434 0.3726 0.3126 0.056 Uiso 1 1 calc GR . . . .
H5C H 0.9146 0.3877 0.3094 0.056 Uiso 1 1 calc GR . . . .
C6 C 0.9458(4) 0.2960(3) 0.1566(3) 0.0457(13) Uani 1 1 d . . . . .
H6B H 0.9985 0.2663 0.1722 0.069 Uiso 1 1 calc GR . . . .
H6A H 0.9503 0.2899 0.1087 0.069 Uiso 1 1 calc GR . . . .
H6C H 0.8659 0.2726 0.1576 0.069 Uiso 1 1 calc GR . . . .
C7 C 1.1264(4) 0.6790(3) 0.4285(3) 0.0479(14) Uani 1 1 d . . . . .
H7A H 1.1152 0.6770 0.4734 0.072 Uiso 1 1 calc GR . . . .
H7B H 1.1784 0.7323 0.4371 0.072 Uiso 1 1 calc GR . . . .
H7C H 1.1611 0.6333 0.4037 0.072 Uiso 1 1 calc GR . . . .
C8 C 1.0138(5) 0.6701(3) 0.2891(3) 0.0473(14) Uani 1 1 d . . . . .
H8A H 1.0448 0.6219 0.2652 0.071 Uiso 1 1 calc GR . . . .
H8B H 1.0712 0.7215 0.2986 0.071 Uiso 1 1 calc GR . . . .
H8C H 0.9418 0.6678 0.2591 0.071 Uiso 1 1 calc GR . . . .
C9 C 0.9249(5) 0.7618(3) 0.4133(3) 0.0441(13) Uani 1 1 d . . . . .
H9A H 0.8520 0.7568 0.3826 0.066 Uiso 1 1 calc GR . . . .
H9B H 0.9819 0.8117 0.4190 0.066 Uiso 1 1 calc GR . . . .
H9C H 0.9103 0.7662 0.4593 0.066 Uiso 1 1 calc GR . . . .
C10 C 0.9140(5) 0.6410(5) 0.5189(3) 0.0613(17) Uani 1 1 d . . . . .
H10A H 0.9915 0.6301 0.5263 0.092 Uiso 1 1 calc GR . . . .
H10B H 0.8738 0.6340 0.5549 0.092 Uiso 1 1 calc GR . . . .
H10C H 0.9216 0.6982 0.5220 0.092 Uiso 1 1 calc GR . . . .
C11 C 0.6792(4) 0.5870(5) 0.4243(3) 0.0584(17) Uani 1 1 d . . . . .
H11A H 0.6833 0.6421 0.4232 0.088 Uiso 1 1 calc GR . . . .
H11B H 0.6499 0.5855 0.4654 0.088 Uiso 1 1 calc GR . . . .
H11C H 0.6267 0.5445 0.3816 0.088 Uiso 1 1 calc GR . . . .
C12 C 0.8177(6) 0.4604(5) 0.4309(4) 0.069(2) Uani 1 1 d . . . . .
H12B H 0.7885 0.4590 0.4721 0.104 Uiso 1 1 calc GR . . . .
H12C H 0.8950 0.4484 0.4331 0.104 Uiso 1 1 calc GR . . . .
H12A H 0.7643 0.4185 0.3882 0.104 Uiso 1 1 calc GR . . . .
K2 K 0.4301(6) 0.4857(4) 0.2287(3) 0.0246(15) Uani 0.5 1 d D U P A 1
O1 O 0.3459(10) 0.3375(5) 0.2493(4) 0.0367(16) Uani 0.5 1 d D U P A 1
O3 O 0.3505(13) 0.3241(6) 0.1128(6) 0.045(4) Uani 0.5 1 d D U P A 1
O5 O 0.3417(9) 0.4674(6) 0.0870(5) 0.038(3) Uani 0.5 1 d D U P A 1
O7 O 0.3888(6) 0.6224(4) 0.1968(4) 0.0286(17) Uani 0.5 1 d D U P A 1
O9 O 0.3641(6) 0.6278(4) 0.3285(4) 0.0352(18) Uani 0.5 1 d D U P A 1
O11 O 0.3981(6) 0.4946(5) 0.3638(4) 0.0367(16) Uani 0.5 1 d D U P A 1
C30 C 0.3610(13) 0.2651(7) 0.1937(6) 0.0380(19) Uani 0.5 1 d D U P A 1
H30A H 0.3324 0.2147 0.2023 0.046 Uiso 0.5 1 calc R . P A 1
H30B H 0.4448 0.2703 0.1933 0.046 Uiso 0.5 1 calc R . P A 1
C31 C 0.2970(11) 0.2562(6) 0.1253(7) 0.0380(19) Uani 0.5 1 d D U P A 1
H31A H 0.3006 0.2033 0.0879 0.046 Uiso 0.5 1 calc R . P A 1
H31B H 0.2143 0.2562 0.1264 0.046 Uiso 0.5 1 calc R . P A 1
C34 C 0.2928(12) 0.3222(7) 0.0477(7) 0.0380(19) Uani 0.5 1 d D U P A 1
H34B H 0.2109 0.3250 0.0488 0.046 Uiso 0.5 1 calc R . P A 1
H34A H 0.2934 0.2698 0.0087 0.046 Uiso 0.5 1 calc R . P A 1
C35 C 0.3565(13) 0.3961(8) 0.0367(8) 0.0380(19) Uani 0.5 1 d D U P A 1
H35A H 0.4403 0.3967 0.0409 0.046 Uiso 0.5 1 calc R . P A 1
H35B H 0.3248 0.3926 -0.0107 0.046 Uiso 0.5 1 calc R . P A 1
C38 C 0.3862(14) 0.5426(10) 0.0801(8) 0.051(4) Uani 0.5 1 d D U P A 1
H38A H 0.3604 0.5364 0.0311 0.061 Uiso 0.5 1 calc R . P A 1
H38B H 0.4723 0.5565 0.0918 0.061 Uiso 0.5 1 calc R . P A 1
C39 C 0.3404(11) 0.6120(9) 0.1304(9) 0.045(4) Uani 0.5 1 d D U P A 1
H39A H 0.3634 0.6643 0.1236 0.054 Uiso 0.5 1 calc R . P A 1
H39B H 0.2544 0.5959 0.1218 0.054 Uiso 0.5 1 calc R . P A 1
C42 C 0.3482(10) 0.6868(6) 0.2478(8) 0.046(2) Uani 0.5 1 d D U P A 1
H42A H 0.2625 0.6699 0.2406 0.055 Uiso 0.5 1 calc R . P A 1
H42B H 0.3678 0.7393 0.2409 0.055 Uiso 0.5 1 calc R . P A 1
C43 C 0.4033(11) 0.7010(6) 0.3216(7) 0.046(2) Uani 0.5 1 d D U P A 1
H43B H 0.4893 0.7146 0.3289 0.055 Uiso 0.5 1 calc R . P A 1
H43A H 0.3796 0.7475 0.3562 0.055 Uiso 0.5 1 calc R . P A 1
C46 C 0.4051(17) 0.6379(12) 0.3987(9) 0.077(8) Uani 0.5 1 d D U P A 1
H46A H 0.3799 0.6850 0.4314 0.093 Uiso 0.5 1 calc R . P A 1
H46B H 0.4913 0.6511 0.4095 0.093 Uiso 0.5 1 calc R . P A 1
C49 C 0.3600(18) 0.5614(11) 0.4087(10) 0.065(7) Uani 0.5 1 d D U P A 1
H49A H 0.3878 0.5699 0.4581 0.077 Uiso 0.5 1 calc R . P A 1
H49B H 0.2738 0.5484 0.3986 0.077 Uiso 0.5 1 calc R . P A 1
C54 C 0.396(2) 0.3487(11) 0.3188(8) 0.056(4) Uani 0.5 1 d D U P A 1
H54A H 0.4814 0.3590 0.3256 0.068 Uiso 0.5 1 calc R . P A 1
H54B H 0.3667 0.2978 0.3265 0.068 Uiso 0.5 1 calc R . P A 1
C56 C 0.3625(16) 0.4215(11) 0.3700(9) 0.056(4) Uani 0.5 1 d D U P A 1
H56A H 0.2767 0.4089 0.3637 0.068 Uiso 0.5 1 calc R . P A 1
H56B H 0.3958 0.4282 0.4181 0.068 Uiso 0.5 1 calc R . P A 1
K1 K 0.4324(6) 0.4865(4) 0.2404(3) 0.0208(12) Uani 0.5 1 d D U P A 2
O2 O 0.3407(11) 0.3258(5) 0.2365(5) 0.0396(13) Uani 0.5 1 d D U P A 2
O4 O 0.3486(13) 0.3406(7) 0.1093(4) 0.039(4) Uani 0.5 1 d D U P A 2
O6 O 0.3363(11) 0.4976(7) 0.1098(6) 0.046(3) Uani 0.5 1 d D U P A 2
O8 O 0.4040(7) 0.6401(4) 0.2366(5) 0.0396(13) Uani 0.5 1 d D U P A 2
O10 O 0.3674(8) 0.6105(5) 0.3553(6) 0.0396(13) Uani 0.5 1 d D U P A 2
O12 O 0.3913(7) 0.4622(5) 0.3645(4) 0.0396(13) Uani 0.5 1 d D U P A 2
C32 C 0.3450(14) 0.2582(7) 0.1745(7) 0.054(2) Uani 0.5 1 d D U P A 2
H32A H 0.3065 0.2046 0.1751 0.064 Uiso 0.5 1 calc R . P A 2
H32B H 0.4269 0.2574 0.1712 0.064 Uiso 0.5 1 calc R . P A 2
C33 C 0.2837(12) 0.2707(7) 0.1141(8) 0.054(2) Uani 0.5 1 d D U P A 2
H33A H 0.2745 0.2210 0.0703 0.064 Uiso 0.5 1 calc R . P A 2
H33B H 0.2053 0.2787 0.1208 0.064 Uiso 0.5 1 calc R . P A 2
C36 C 0.2926(13) 0.3544(8) 0.0502(6) 0.051(4) Uani 0.5 1 d D U P A 2
H36A H 0.2107 0.3561 0.0526 0.061 Uiso 0.5 1 calc R . P A 2
H36B H 0.2932 0.3087 0.0057 0.061 Uiso 0.5 1 calc R . P A 2
C37 C 0.3581(13) 0.4355(11) 0.0532(7) 0.056(5) Uani 0.5 1 d D U P A 2
H37A H 0.4425 0.4378 0.0594 0.068 Uiso 0.5 1 calc R . P A 2
H37B H 0.3316 0.4424 0.0093 0.068 Uiso 0.5 1 calc R . P A 2
C40 C 0.395(2) 0.5780(11) 0.1150(12) 0.087(8) Uani 0.5 1 d D U P A 2
H40A H 0.3700 0.5844 0.0707 0.105 Uiso 0.5 1 calc R . P A 2
H40B H 0.4801 0.5831 0.1232 0.105 Uiso 0.5 1 calc R . P A 2
C41 C 0.3658(18) 0.6455(13) 0.1755(13) 0.094(9) Uani 0.5 1 d D U P A 2
H41A H 0.4025 0.7010 0.1776 0.113 Uiso 0.5 1 calc R . P A 2
H41B H 0.2804 0.6395 0.1676 0.113 Uiso 0.5 1 calc R . P A 2
C44 C 0.3706(11) 0.6996(7) 0.2944(10) 0.054(2) Uani 0.5 1 d D U P A 2
H44A H 0.2848 0.6907 0.2853 0.064 Uiso 0.5 1 calc R . P A 2
H44B H 0.4043 0.7568 0.2991 0.064 Uiso 0.5 1 calc R . P A 2
C45 C 0.4133(10) 0.6898(6) 0.3606(8) 0.054(2) Uani 0.5 1 d D U P A 2
H45A H 0.4994 0.7008 0.3704 0.064 Uiso 0.5 1 calc R . P A 2
H45B H 0.3907 0.7310 0.4003 0.064 Uiso 0.5 1 calc R . P A 2
C50 C 0.3916(17) 0.6059(11) 0.4206(9) 0.066(9) Uani 0.5 1 d D U P A 2
H50A H 0.3578 0.6461 0.4545 0.079 Uiso 0.5 1 calc R . P A 2
H50B H 0.4769 0.6203 0.4385 0.079 Uiso 0.5 1 calc R . P A 2
C51 C 0.3413(12) 0.5202(11) 0.4133(6) 0.047(4) Uani 0.5 1 d D U P A 2
H51A H 0.3574 0.5165 0.4595 0.057 Uiso 0.5 1 calc R . P A 2
H51B H 0.2558 0.5063 0.3963 0.057 Uiso 0.5 1 calc R . P A 2
C57 C 0.3526(13) 0.3826(9) 0.3600(6) 0.034(3) Uani 0.5 1 d D U P A 2
H57A H 0.2665 0.3680 0.3508 0.041 Uiso 0.5 1 calc R . P A 2
H57B H 0.3830 0.3790 0.4048 0.041 Uiso 0.5 1 calc R . P A 2
C58 C 0.3947(16) 0.3224(9) 0.3006(7) 0.035(3) Uani 0.5 1 d D U P A 2
H58A H 0.4805 0.3388 0.3081 0.042 Uiso 0.5 1 calc R . P A 2
H58B H 0.3724 0.2651 0.2987 0.042 Uiso 0.5 1 calc R . P A 2
Fe2 Fe 0.71211(5) 1.00831(3) 0.74742(3) 0.01855(13) Uani 1 1 d . . . . .
Cl3 Cl 0.59331(10) 0.92128(9) 0.77939(11) 0.0650(5) Uani 1 1 d D . . . .
Cl4 Cl 0.60629(9) 1.10637(6) 0.76028(6) 0.0283(2) Uani 1 1 d D . . . .
Si5 Si 0.88004(11) 1.13970(10) 0.88776(7) 0.0395(4) Uani 1 1 d . . . . .
Si6 Si 0.93284(10) 0.97161(8) 0.81572(7) 0.0271(3) Uani 1 1 d . . . . .
Si7 Si 0.81688(11) 1.03095(9) 0.62487(6) 0.0324(3) Uani 1 1 d D . . . .
N3 N 0.7222(3) 0.9672(2) 0.65004(18) 0.0283(8) Uani 1 1 d D . . . .
N4 N 0.8560(3) 1.0460(2) 0.81608(16) 0.0196(7) Uani 1 1 d . . . . .
C13 C 0.8832(5) 1.2305(3) 0.8628(4) 0.071(2) Uani 1 1 d . . . . .
H13A H 0.9551 1.2422 0.8468 0.107 Uiso 1 1 calc GR . . . .
H13B H 0.8801 1.2793 0.9036 0.107 Uiso 1 1 calc GR . . . .
H13C H 0.8160 1.2176 0.8249 0.107 Uiso 1 1 calc GR . . . .
C14 C 0.7648(5) 1.1359(6) 0.9391(3) 0.087(3) Uani 1 1 d . . . . .
H14B H 0.7827 1.1876 0.9814 0.130 Uiso 1 1 calc GR . . . .
H14C H 0.7618 1.0883 0.9525 0.130 Uiso 1 1 calc GR . . . .
H14A H 0.6893 1.1299 0.9104 0.130 Uiso 1 1 calc GR . . . .
C15 C 1.0239(5) 1.1666(4) 0.9501(3) 0.066(2) Uani 1 1 d . . . . .
H15A H 1.0295 1.1209 0.9652 0.099 Uiso 1 1 calc GR . . . .
H15B H 1.0297 1.2177 0.9912 0.099 Uiso 1 1 calc GR . . . .
H15C H 1.0874 1.1752 0.9265 0.099 Uiso 1 1 calc GR . . . .
C16 C 0.9164(5) 0.9408(4) 0.8921(3) 0.0628(19) Uani 1 1 d . . . . .
H16A H 0.9499 0.9892 0.9363 0.094 Uiso 1 1 calc GR . . . .
H16B H 0.9570 0.8965 0.8897 0.094 Uiso 1 1 calc GR . . . .
H16C H 0.8336 0.9205 0.8897 0.094 Uiso 1 1 calc GR . . . .
C17 C 1.0925(4) 1.0061(3) 0.8197(3) 0.0385(12) Uani 1 1 d . . . . .
H17A H 1.1024 1.0263 0.7826 0.058 Uiso 1 1 calc GR . . . .
H17B H 1.1288 0.9589 0.8130 0.058 Uiso 1 1 calc GR . . . .
H17C H 1.1293 1.0510 0.8655 0.058 Uiso 1 1 calc GR . . . .
C18 C 0.9414(5) 1.0988(6) 0.6952(3) 0.089(3) Uani 1 1 d . . . . .
H18A H 0.9143 1.1387 0.7327 0.133 Uiso 1 1 calc GR . . . .
H18B H 0.9955 1.1291 0.6767 0.133 Uiso 1 1 calc GR . . . .
H18C H 0.9813 1.0650 0.7141 0.133 Uiso 1 1 calc GR . . . .
C19 C 0.8776(4) 0.8739(3) 0.7338(3) 0.0371(12) Uani 1 1 d . . . . .
H19A H 0.7945 0.8522 0.7292 0.056 Uiso 1 1 calc GR . . . .
H19B H 0.9203 0.8322 0.7364 0.056 Uiso 1 1 calc GR . . . .
H19C H 0.8892 0.8864 0.6929 0.056 Uiso 1 1 calc GR . . . .
C20 C 0.7424(5) 1.0997(3) 0.5934(3) 0.0524(15) Uani 1 1 d . . . . .
H20A H 0.6775 1.0652 0.5537 0.079 Uiso 1 1 calc GR . . . .
H20B H 0.7980 1.1336 0.5784 0.079 Uiso 1 1 calc GR . . . .
H20C H 0.7128 1.1363 0.6316 0.079 Uiso 1 1 calc GR . . . .
K3 K 0.3654(6) 1.0132(4) 0.7854(4) 0.0243(18) Uani 0.5 1 d D U P B 1
Si8 Si 0.6170(7) 0.8943(4) 0.5808(4) 0.0286(13) Uani 0.5 1 d D U P C 1
O15 O 0.2799(10) 0.8512(6) 0.7846(5) 0.028(2) Uani 0.5 1 d D U P B 1
O17 O 0.3842(11) 0.9890(6) 0.9140(5) 0.031(3) Uani 0.5 1 d D U P B 1
O19 O 0.3804(13) 1.1502(6) 0.9213(5) 0.032(3) Uani 0.5 1 d D U P B 1
O21 O 0.3515(14) 1.1742(6) 0.7951(6) 0.031(3) Uani 0.5 1 d D U P B 1
O23 O 0.2269(13) 1.0361(7) 0.6740(6) 0.034(4) Uani 0.5 1 d D U P B 1
O25 O 0.2351(12) 0.8764(6) 0.6621(6) 0.035(3) Uani 0.5 1 d D U P B 1
C22 C 0.8560(12) 0.9563(8) 0.5445(6) 0.040(3) Uani 0.5 1 d D . P D 1
H22A H 0.8953 0.9181 0.5575 0.060 Uiso 0.5 1 calc GR . P D 1
H22B H 0.9079 0.9878 0.5258 0.060 Uiso 0.5 1 calc GR . P D 1
H22C H 0.7849 0.9242 0.5087 0.060 Uiso 0.5 1 calc GR . P D 1
C23 C 0.4748(8) 0.9238(6) 0.5876(5) 0.037(2) Uani 0.5 1 d D U P C 1
H23A H 0.4627 0.9364 0.6354 0.055 Uiso 0.5 1 calc GR U P C 1
H23B H 0.4118 0.8774 0.5543 0.055 Uiso 0.5 1 calc GR U P C 1
H23C H 0.4753 0.9729 0.5766 0.055 Uiso 0.5 1 calc GR U P C 1
C26 C 0.6389(11) 0.8753(7) 0.4903(4) 0.049(3) Uani 0.5 1 d D U P C 1
H26A H 0.6528 0.9282 0.4845 0.073 Uiso 0.5 1 calc GR U P C 1
H26B H 0.5693 0.8369 0.4560 0.073 Uiso 0.5 1 calc GR U P C 1
H26C H 0.7062 0.8508 0.4827 0.073 Uiso 0.5 1 calc GR U P C 1
C28 C 0.6057(10) 0.7926(5) 0.5881(5) 0.041(2) Uani 0.5 1 d D U P C 1
H28A H 0.6793 0.7756 0.5835 0.061 Uiso 0.5 1 calc GR U P C 1
H28B H 0.5425 0.7507 0.5508 0.061 Uiso 0.5 1 calc GR U P C 1
H28C H 0.5895 0.7977 0.6339 0.061 Uiso 0.5 1 calc GR U P C 1
C59 C 0.3464(12) 0.8442(7) 0.8432(6) 0.026(3) Uani 0.5 1 d D U P B 1
H59A H 0.4298 0.8531 0.8411 0.031 Uiso 0.5 1 calc R U P B 1
H59B H 0.3200 0.7878 0.8423 0.031 Uiso 0.5 1 calc R U P B 1
C60 C 0.3304(12) 0.9077(8) 0.9082(7) 0.030(3) Uani 0.5 1 d D U P B 1
H60A H 0.2463 0.9032 0.9073 0.036 Uiso 0.5 1 calc R U P B 1
H60B H 0.3657 0.8983 0.9493 0.036 Uiso 0.5 1 calc R U P B 1
C63 C 0.3768(13) 1.0545(8) 0.9758(7) 0.032(3) Uani 0.5 1 d D U P B 1
H63A H 0.4112 1.0459 1.0176 0.039 Uiso 0.5 1 calc R U P B 1
H63B H 0.2942 1.0555 0.9765 0.039 Uiso 0.5 1 calc R U P B 1
C64 C 0.4413(14) 1.1350(8) 0.9771(7) 0.031(3) Uani 0.5 1 d D U P B 1
H64A H 0.4459 1.1809 1.0227 0.038 Uiso 0.5 1 calc R U P B 1
H64B H 0.5215 1.1318 0.9710 0.038 Uiso 0.5 1 calc R U P B 1
C67 C 0.4394(17) 1.2223(9) 0.9160(8) 0.041(4) Uani 0.5 1 d D U P B 1
H67A H 0.5134 1.2143 0.9012 0.049 Uiso 0.5 1 calc R U P B 1
H67B H 0.4573 1.2703 0.9619 0.049 Uiso 0.5 1 calc R U P B 1
C68 C 0.360(2) 1.2377(9) 0.8620(7) 0.037(4) Uani 0.5 1 d D U P B 1
H68A H 0.2819 1.2370 0.8733 0.045 Uiso 0.5 1 calc R U P B 1
H68B H 0.3918 1.2930 0.8621 0.045 Uiso 0.5 1 calc R U P B 1
C72 C 0.272(2) 1.1824(10) 0.7411(8) 0.035(4) Uani 0.5 1 d D U P B 1
H72A H 0.2986 1.2375 0.7395 0.042 Uiso 0.5 1 calc R U P B 1
H72B H 0.1936 1.1780 0.7514 0.042 Uiso 0.5 1 calc R U P B 1
C73 C 0.270(2) 1.1152(9) 0.6727(9) 0.040(4) Uani 0.5 1 d D U P B 1
H73A H 0.2186 1.1219 0.6347 0.048 Uiso 0.5 1 calc R U P B 1
H73B H 0.3489 1.1190 0.6631 0.048 Uiso 0.5 1 calc R U P B 1
C78 C 0.1864(10) 0.9665(7) 0.6085(6) 0.036(3) Uani 0.5 1 d D U P B 1
H78A H 0.2510 0.9583 0.5835 0.043 Uiso 0.5 1 calc R U P B 1
H78B H 0.1240 0.9772 0.5790 0.043 Uiso 0.5 1 calc R U P B 1
C79 C 0.1405(12) 0.8896(8) 0.6196(8) 0.038(3) Uani 0.5 1 d D U P B 1
H79A H 0.0750 0.8968 0.6439 0.045 Uiso 0.5 1 calc R U P B 1
H79B H 0.1124 0.8412 0.5740 0.045 Uiso 0.5 1 calc R U P B 1
C80 C 0.1951(13) 0.7975(7) 0.6652(7) 0.025(2) Uani 0.5 1 d D U P B 1
H80A H 0.1877 0.7519 0.6190 0.030 Uiso 0.5 1 calc R U P B 1
H80B H 0.1178 0.7938 0.6778 0.030 Uiso 0.5 1 calc R U P B 1
C81 C 0.2819(13) 0.7899(7) 0.7196(6) 0.025(2) Uani 0.5 1 d D U P B 1
H81A H 0.2611 0.7338 0.7203 0.030 Uiso 0.5 1 calc R U P B 1
H81B H 0.3606 0.7985 0.7094 0.030 Uiso 0.5 1 calc R U P B 1
K4 K 0.3703(7) 1.0195(4) 0.7921(4) 0.0250(18) Uani 0.5 1 d D U P B 2
Si9 Si 0.6147(6) 0.8766(4) 0.5917(3) 0.0286(13) Uani 0.5 1 d D U P C 2
O16 O 0.2823(9) 0.8674(5) 0.8073(5) 0.024(2) Uani 0.5 1 d D U P B 2
O18 O 0.3954(10) 1.0129(6) 0.9273(5) 0.024(2) Uani 0.5 1 d D U P B 2
O20 O 0.3894(12) 1.1685(6) 0.9193(5) 0.023(2) Uani 0.5 1 d D U P B 2
O22 O 0.3533(14) 1.1737(6) 0.7857(6) 0.026(3) Uani 0.5 1 d D U P B 2
O24 O 0.2291(14) 1.0297(7) 0.6734(6) 0.032(4) Uani 0.5 1 d D U P B 2
O26 O 0.2396(11) 0.8748(6) 0.6759(6) 0.033(3) Uani 0.5 1 d D U P B 2
C21 C 0.9172(13) 0.9855(10) 0.5657(8) 0.050(4) Uani 0.5 1 d D . P D 2
H21A H 0.9560 0.9506 0.5836 0.075 Uiso 0.5 1 calc GR . P D 2
H21B H 0.9759 1.0309 0.5649 0.075 Uiso 0.5 1 calc GR . P D 2
H21C H 0.8716 0.9517 0.5180 0.075 Uiso 0.5 1 calc GR . P D 2
C24 C 0.4917(8) 0.8325(6) 0.6236(5) 0.042(2) Uani 0.5 1 d D U P C 2
H24A H 0.5209 0.8074 0.6550 0.063 Uiso 0.5 1 calc GR . P C 2
H24B H 0.4336 0.7899 0.5834 0.063 Uiso 0.5 1 calc GR . P C 2
H24C H 0.4557 0.8771 0.6490 0.063 Uiso 0.5 1 calc GR . P C 2
C27 C 0.5393(10) 0.8985(7) 0.5186(5) 0.052(3) Uani 0.5 1 d D U P C 2
H27A H 0.5053 0.9464 0.5381 0.079 Uiso 0.5 1 calc GR . P C 2
H27B H 0.4774 0.8496 0.4878 0.079 Uiso 0.5 1 calc GR . P C 2
H27C H 0.5955 0.9109 0.4917 0.079 Uiso 0.5 1 calc GR . P C 2
C29 C 0.6835(9) 0.7865(6) 0.5525(5) 0.039(2) Uani 0.5 1 d D U P C 2
H29A H 0.7365 0.8001 0.5243 0.059 Uiso 0.5 1 calc GR . P C 2
H29B H 0.6226 0.7366 0.5227 0.059 Uiso 0.5 1 calc GR . P C 2
H29C H 0.7273 0.7761 0.5903 0.059 Uiso 0.5 1 calc GR . P C 2
C61 C 0.3478(12) 0.8666(8) 0.8691(7) 0.030(3) Uani 0.5 1 d D U P B 2
H61A H 0.4308 0.8714 0.8664 0.036 Uiso 0.5 1 calc R U P B 2
H61B H 0.3183 0.8138 0.8738 0.036 Uiso 0.5 1 calc R U P B 2
C62 C 0.3355(12) 0.9373(8) 0.9291(6) 0.028(3) Uani 0.5 1 d D U P B 2
H62A H 0.2521 0.9369 0.9275 0.034 Uiso 0.5 1 calc R U P B 2
H62B H 0.3684 0.9330 0.9733 0.034 Uiso 0.5 1 calc R U P B 2
C65 C 0.3854(13) 1.0852(7) 0.9840(6) 0.024(3) Uani 0.5 1 d D U P B 2
H65A H 0.4165 1.0829 1.0293 0.029 Uiso 0.5 1 calc R U P B 2
H65B H 0.3025 1.0869 0.9816 0.029 Uiso 0.5 1 calc R U P B 2
C66 C 0.4520(14) 1.1616(8) 0.9794(6) 0.027(3) Uani 0.5 1 d D U P B 2
H66A H 0.4572 1.2113 1.0224 0.032 Uiso 0.5 1 calc R U P B 2
H66B H 0.5318 1.1564 0.9739 0.032 Uiso 0.5 1 calc R U P B 2
C69 C 0.4474(14) 1.2353(8) 0.9058(7) 0.026(3) Uani 0.5 1 d D U P B 2
H69A H 0.5208 1.2242 0.8914 0.032 Uiso 0.5 1 calc R U P B 2
H69B H 0.4669 1.2874 0.9487 0.032 Uiso 0.5 1 calc R U P B 2
C70 C 0.3689(17) 1.2448(8) 0.8480(6) 0.023(3) Uani 0.5 1 d D U P B 2
H70A H 0.2927 1.2506 0.8605 0.027 Uiso 0.5 1 calc R U P B 2
H70B H 0.4042 1.2953 0.8415 0.027 Uiso 0.5 1 calc R U P B 2
C74 C 0.278(2) 1.1766(10) 0.7278(8) 0.029(4) Uani 0.5 1 d D U P B 2
H74A H 0.3071 1.2288 0.7218 0.035 Uiso 0.5 1 calc R U P B 2
H74B H 0.1986 1.1751 0.7363 0.035 Uiso 0.5 1 calc R U P B 2
C75 C 0.278(2) 1.1041(8) 0.6643(7) 0.036(4) Uani 0.5 1 d D U P B 2
H75A H 0.2302 1.1063 0.6227 0.043 Uiso 0.5 1 calc R U P B 2
H75B H 0.3579 1.1043 0.6569 0.043 Uiso 0.5 1 calc R U P B 2
C76 C 0.2321(12) 0.9614(8) 0.6105(6) 0.042(3) Uani 0.5 1 d D U P B 2
H76A H 0.3134 0.9614 0.6054 0.050 Uiso 0.5 1 calc R U P B 2
H76B H 0.1884 0.9655 0.5688 0.050 Uiso 0.5 1 calc R U P B 2
C77 C 0.1763(13) 0.8834(8) 0.6181(8) 0.045(4) Uani 0.5 1 d D U P B 2
H77A H 0.0959 0.8852 0.6244 0.054 Uiso 0.5 1 calc R U P B 2
H77B H 0.1721 0.8344 0.5747 0.054 Uiso 0.5 1 calc R U P B 2
C82 C 0.2032(15) 0.8010(8) 0.6865(6) 0.036(3) Uani 0.5 1 d D U P B 2
H82A H 0.2005 0.7519 0.6435 0.043 Uiso 0.5 1 calc R U P B 2
H82B H 0.1238 0.7973 0.6961 0.043 Uiso 0.5 1 calc R U P B 2
C83 C 0.2849(11) 0.8003(7) 0.7468(7) 0.026(3) Uani 0.5 1 d D U P B 2
H83A H 0.2610 0.7473 0.7525 0.032 Uiso 0.5 1 calc R U P B 2
H83B H 0.3648 0.8051 0.7380 0.032 Uiso 0.5 1 calc R U P B 2


_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 Cl1 2.2701(12) . ?
Fe1 Cl2 2.2834(12) . ?
Fe1 N1 1.926(4) . ?
Fe1 N2 1.932(4) . ?
Cl1 K2 3.431(7) . ?
Cl1 K1 3.375(7) . ?
Cl2 K2 3.223(7) . ?
Cl2 K1 3.275(7) . ?
Si1 N1 1.730(4) . ?
Si1 C1 1.874(5) . ?
Si1 C2 1.848(6) . ?
Si1 C3 1.883(6) . ?
Si2 N1 1.740(4) . ?
Si2 C4 1.869(4) . ?
Si2 C5 1.856(5) . ?
Si2 C6 1.880(5) . ?
Si3 N2 1.733(4) . ?
Si3 C10 1.881(6) . ?
Si3 C11 1.866(5) . ?
Si3 C12 1.864(7) . ?
Si4 N2 1.738(4) . ?
Si4 C7 1.868(5) . ?
Si4 C8 1.871(5) . ?
Si4 C9 1.858(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4 K2 3.327(8) 1_655 ?
C4 K1 3.333(8) 1_655 ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 H12A 0.9800 . ?
K2 O1 2.856(8) . ?
K2 O3 2.896(10) . ?
K2 O5 2.894(10) . ?
K2 O7 2.842(8) . ?
K2 O9 2.934(8) . ?
K2 O11 2.858(8) . ?
O1 C30 1.442(11) . ?
O1 C54 1.424(13) . ?
O3 C31 1.394(12) . ?
O3 C34 1.430(13) . ?
O5 C35 1.375(13) . ?
O5 C38 1.417(14) . ?
O7 C39 1.366(17) . ?
O7 C42 1.455(14) . ?
O9 C43 1.372(14) . ?
O9 C46 1.420(18) . ?
O11 C49 1.407(16) . ?
O11 C56 1.353(15) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.472(13) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C34 H34B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 C35 1.510(14) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.53(2) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.507(17) . ?
C43 H43B 0.9900 . ?
C43 H43A 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C49 1.47(2) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C56 1.499(16) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
K1 O2 2.845(8) . ?
K1 O4 2.905(9) . ?
K1 O6 2.911(10) . ?
K1 O8 2.829(8) . ?
K1 O10 2.905(9) . ?
K1 O12 2.879(9) . ?
O2 C32 1.425(12) . ?
O2 C58 1.437(12) . ?
O4 C33 1.393(13) . ?
O4 C36 1.447(12) . ?
O6 C37 1.382(16) . ?
O6 C40 1.437(15) . ?
O8 C41 1.34(2) . ?
O8 C44 1.440(15) . ?
O10 C45 1.380(14) . ?
O10 C50 1.39(2) . ?
O12 C51 1.436(13) . ?
O12 C57 1.373(13) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.482(14) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.493(16) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.52(2) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.495(19) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.48(2) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.522(14) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
Fe2 Cl3 2.2625(14) . ?
Fe2 Cl4 2.2761(11) . ?
Fe2 N3 1.928(4) . ?
Fe2 N4 1.926(3) . ?
Cl3 K3 3.390(7) . ?
Cl3 K4 3.404(8) . ?
Cl4 K3 3.274(7) . ?
Cl4 K4 3.247(8) . ?
Si5 N4 1.732(4) . ?
Si5 C13 1.863(7) . ?
Si5 C14 1.864(6) . ?
Si5 C15 1.883(5) . ?
Si6 N4 1.727(4) . ?
Si6 C16 1.894(5) . ?
Si6 C17 1.880(4) . ?
Si6 C19 1.877(5) . ?
Si7 N3 1.733(4) . ?
Si7 C18 1.828(6) . ?
Si7 C20 1.873(5) . ?
Si7 C22 1.896(10) . ?
Si7 C21 1.901(10) . ?
N3 Si8 1.715(8) . ?
N3 Si9 1.780(7) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 H14A 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 K3 3.419(9) 1_655 ?
C17 K4 3.424(9) 1_655 ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
K3 O15 2.876(8) . ?
K3 O17 2.865(9) . ?
K3 O19 2.950(9) . ?
K3 O21 2.825(8) . ?
K3 O23 2.869(9) . ?
K3 O25 2.838(9) . ?
Si8 C23 1.865(11) . ?
Si8 C26 1.865(10) . ?
Si8 C28 1.850(9) . ?
O15 C59 1.426(11) . ?
O15 C81 1.405(12) . ?
O17 C60 1.431(11) . ?
O17 C63 1.414(12) . ?
O19 C64 1.427(11) . ?
O19 C67 1.403(12) . ?
O21 C68 1.420(12) . ?
O21 C72 1.438(12) . ?
O23 C73 1.422(11) . ?
O23 C78 1.424(11) . ?
O25 C79 1.446(12) . ?
O25 C80 1.429(10) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.477(14) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.493(13) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.510(13) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C73 1.483(13) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C78 C79 1.493(12) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C80 C81 1.495(12) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
K4 C17 3.424(9) 1_455 ?
K4 O16 2.872(8) . ?
K4 O18 2.855(8) . ?
K4 O20 2.937(9) . ?
K4 O22 2.829(9) . ?
K4 O24 2.893(9) . ?
K4 O26 2.831(9) . ?
Si9 C24 1.863(11) . ?
Si9 C27 1.868(10) . ?
Si9 C29 1.887(10) . ?
O16 C61 1.425(11) . ?
O16 C83 1.396(12) . ?
O18 C62 1.428(11) . ?
O18 C65 1.431(12) . ?
O20 C66 1.432(10) . ?
O20 C69 1.410(11) . ?
O22 C70 1.407(11) . ?
O22 C74 1.430(10) . ?
O24 C75 1.440(12) . ?
O24 C76 1.437(12) . ?
O26 C77 1.410(12) . ?
O26 C82 1.415(11) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.461(14) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.492(12) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.506(11) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C75 1.472(13) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76 C77 1.504(13) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 C83 1.493(12) . ?
C83 H83A 0.9900 . ?
C83 H83B 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
Cl1 Fe1 Cl2 98.12(4) . . ?
N1 Fe1 Cl1 106.19(11) . . ?
N1 Fe1 Cl2 113.92(11) . . ?
N1 Fe1 N2 117.82(14) . . ?
N2 Fe1 Cl1 113.17(12) . . ?
N2 Fe1 Cl2 106.01(12) . . ?
Fe1 Cl1 K2 96.58(12) . . ?
Fe1 Cl1 K1 97.55(11) . . ?
Fe1 Cl2 K2 102.20(11) . . ?
Fe1 Cl2 K1 100.10(12) . . ?
N1 Si1 C1 108.7(2) . . ?
N1 Si1 C2 114.1(2) . . ?
N1 Si1 C3 113.4(2) . . ?
C1 Si1 C3 108.2(3) . . ?
C2 Si1 C1 109.5(3) . . ?
C2 Si1 C3 102.7(3) . . ?
N1 Si2 C4 112.71(19) . . ?
N1 Si2 C5 112.6(2) . . ?
N1 Si2 C6 112.7(2) . . ?
C4 Si2 C6 108.4(2) . . ?
C5 Si2 C4 106.2(2) . . ?
C5 Si2 C6 103.7(2) . . ?
N2 Si3 C10 114.0(2) . . ?
N2 Si3 C11 109.0(2) . . ?
N2 Si3 C12 113.8(2) . . ?
C11 Si3 C10 105.5(3) . . ?
C12 Si3 C10 105.2(3) . . ?
C12 Si3 C11 108.8(3) . . ?
N2 Si4 C7 111.9(2) . . ?
N2 Si4 C8 111.9(2) . . ?
N2 Si4 C9 111.3(2) . . ?
C7 Si4 C8 105.9(3) . . ?
C9 Si4 C7 110.4(3) . . ?
C9 Si4 C8 105.2(3) . . ?
Si1 N1 Fe1 120.65(19) . . ?
Si1 N1 Si2 120.0(2) . . ?
Si2 N1 Fe1 117.3(2) . . ?
Si3 N2 Fe1 120.5(2) . . ?
Si3 N2 Si4 120.8(2) . . ?
Si4 N2 Fe1 115.6(2) . . ?
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 . . ?
Si1 C3 H3C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3C C3 H3A 109.5 . . ?
H3C C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si2 C4 H4A 109.5 . . ?
Si2 C4 H4B 109.5 . . ?
Si2 C4 H4C 109.5 . . ?
Si2 C4 K2 163.6(3) . 1_655 ?
Si2 C4 K1 160.8(3) . 1_655 ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
K2 C4 H4A 80.5 1_655 . ?
K2 C4 H4B 54.2 1_655 . ?
K2 C4 H4C 78.0 1_655 . ?
K1 C4 H4A 84.5 1_655 . ?
K1 C4 H4B 52.1 1_655 . ?
K1 C4 H4C 76.5 1_655 . ?
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 . . ?
Si2 C6 H6B 109.5 . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6B C6 H6A 109.5 . . ?
H6B C6 H6C 109.5 . . ?
H6A C6 H6C 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 . . ?
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 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 . . ?
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 . . ?
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 . . ?
Si3 C12 H12B 109.5 . . ?
Si3 C12 H12C 109.5 . . ?
Si3 C12 H12A 109.5 . . ?
H12B C12 H12C 109.5 . . ?
H12B C12 H12A 109.5 . . ?
H12C C12 H12A 109.5 . . ?
Cl2 K2 Cl1 62.15(13) . . ?
O1 K2 Cl1 71.9(3) . . ?
O1 K2 Cl2 133.9(3) . . ?
O1 K2 O3 58.0(3) . . ?
O1 K2 O5 111.5(3) . . ?
O1 K2 O9 110.3(3) . . ?
O1 K2 O11 59.5(3) . . ?
O3 K2 Cl1 80.2(3) . . ?
O3 K2 Cl2 114.2(4) . . ?
O3 K2 O9 146.6(4) . . ?
O5 K2 Cl1 117.0(3) . . ?
O5 K2 Cl2 92.9(3) . . ?
O5 K2 O3 57.9(3) . . ?
O5 K2 O9 109.4(3) . . ?
O7 K2 Cl1 137.4(3) . . ?
O7 K2 Cl2 75.6(2) . . ?
O7 K2 O1 150.5(4) . . ?
O7 K2 O3 115.2(4) . . ?
O7 K2 O5 57.8(3) . . ?
O7 K2 O9 57.6(3) . . ?
O7 K2 O11 115.3(3) . . ?
O9 K2 Cl1 128.7(3) . . ?
O9 K2 Cl2 96.2(2) . . ?
O11 K2 Cl1 86.8(2) . . ?
O11 K2 Cl2 112.5(3) . . ?
O11 K2 O3 117.2(4) . . ?
O11 K2 O5 151.8(4) . . ?
O11 K2 O9 57.7(2) . . ?
C30 O1 K2 111.0(7) . . ?
C54 O1 K2 109.2(9) . . ?
C54 O1 C30 115.8(10) . . ?
C31 O3 K2 118.9(8) . . ?
C31 O3 C34 110.9(10) . . ?
C34 O3 K2 116.8(8) . . ?
C35 O5 K2 113.1(8) . . ?
C35 O5 C38 115.6(11) . . ?
C38 O5 K2 108.9(8) . . ?
C39 O7 K2 121.6(7) . . ?
C39 O7 C42 109.9(9) . . ?
C42 O7 K2 118.1(7) . . ?
C43 O9 K2 113.0(7) . . ?
C43 O9 C46 109.3(10) . . ?
C46 O9 K2 110.8(8) . . ?
C49 O11 K2 120.7(9) . . ?
C56 O11 K2 117.0(8) . . ?
C56 O11 C49 114.3(11) . . ?
O1 C30 H30A 109.5 . . ?
O1 C30 H30B 109.5 . . ?
O1 C30 C31 110.6(9) . . ?
H30A C30 H30B 108.1 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
O3 C31 C30 106.5(10) . . ?
O3 C31 H31A 110.4 . . ?
O3 C31 H31B 110.4 . . ?
C30 C31 H31A 110.4 . . ?
C30 C31 H31B 110.4 . . ?
H31A C31 H31B 108.6 . . ?
O3 C34 H34B 110.1 . . ?
O3 C34 H34A 110.1 . . ?
O3 C34 C35 108.2(10) . . ?
H34B C34 H34A 108.4 . . ?
C35 C34 H34B 110.1 . . ?
C35 C34 H34A 110.1 . . ?
O5 C35 C34 108.2(10) . . ?
O5 C35 H35A 110.1 . . ?
O5 C35 H35B 110.1 . . ?
C34 C35 H35A 110.1 . . ?
C34 C35 H35B 110.1 . . ?
H35A C35 H35B 108.4 . . ?
O5 C38 H38A 110.1 . . ?
O5 C38 H38B 110.1 . . ?
O5 C38 C39 108.2(11) . . ?
H38A C38 H38B 108.4 . . ?
C39 C38 H38A 110.1 . . ?
C39 C38 H38B 110.1 . . ?
O7 C39 C38 106.6(9) . . ?
O7 C39 H39A 110.4 . . ?
O7 C39 H39B 110.4 . . ?
C38 C39 H39A 110.4 . . ?
C38 C39 H39B 110.4 . . ?
H39A C39 H39B 108.6 . . ?
O7 C42 H42A 109.5 . . ?
O7 C42 H42B 109.5 . . ?
O7 C42 C43 110.8(8) . . ?
H42A C42 H42B 108.1 . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
O9 C43 C42 105.6(8) . . ?
O9 C43 H43B 110.6 . . ?
O9 C43 H43A 110.6 . . ?
C42 C43 H43B 110.6 . . ?
C42 C43 H43A 110.6 . . ?
H43B C43 H43A 108.7 . . ?
O9 C46 H46A 109.5 . . ?
O9 C46 H46B 109.5 . . ?
O9 C46 C49 110.7(14) . . ?
H46A C46 H46B 108.1 . . ?
C49 C46 H46A 109.5 . . ?
C49 C46 H46B 109.5 . . ?
O11 C49 C46 109.9(14) . . ?
O11 C49 H49A 109.7 . . ?
O11 C49 H49B 109.7 . . ?
C46 C49 H49A 109.7 . . ?
C46 C49 H49B 109.7 . . ?
H49A C49 H49B 108.2 . . ?
O1 C54 H54A 109.9 . . ?
O1 C54 H54B 109.9 . . ?
O1 C54 C56 109.0(12) . . ?
H54A C54 H54B 108.3 . . ?
C56 C54 H54A 109.9 . . ?
C56 C54 H54B 109.9 . . ?
O11 C56 C54 114.6(12) . . ?
O11 C56 H56A 108.6 . . ?
O11 C56 H56B 108.6 . . ?
C54 C56 H56A 108.6 . . ?
C54 C56 H56B 108.6 . . ?
H56A C56 H56B 107.6 . . ?
Cl2 K1 Cl1 62.27(13) . . ?
O2 K1 Cl1 73.7(3) . . ?
O2 K1 Cl2 135.4(3) . . ?
O2 K1 O4 57.9(3) . . ?
O2 K1 O6 110.2(4) . . ?
O2 K1 O10 108.8(3) . . ?
O2 K1 O12 58.1(2) . . ?
O4 K1 Cl1 83.2(3) . . ?
O4 K1 Cl2 107.6(4) . . ?
O4 K1 O6 57.8(3) . . ?
O4 K1 O10 145.8(5) . . ?
O6 K1 Cl1 121.2(3) . . ?
O6 K1 Cl2 87.9(3) . . ?
O8 K1 Cl1 134.8(3) . . ?
O8 K1 Cl2 72.8(2) . . ?
O8 K1 O2 151.4(4) . . ?
O8 K1 O4 116.5(4) . . ?
O8 K1 O6 58.7(3) . . ?
O8 K1 O10 58.4(3) . . ?
O8 K1 O12 115.5(3) . . ?
O10 K1 Cl1 125.8(3) . . ?
O10 K1 Cl2 102.7(2) . . ?
O10 K1 O6 108.7(4) . . ?
O12 K1 Cl1 85.9(2) . . ?
O12 K1 Cl2 121.9(3) . . ?
O12 K1 O4 115.7(3) . . ?
O12 K1 O6 148.0(4) . . ?
O12 K1 O10 57.1(3) . . ?
C32 O2 K1 114.7(8) . . ?
C32 O2 C58 114.4(10) . . ?
C58 O2 K1 108.0(7) . . ?
C33 O4 K1 115.5(8) . . ?
C33 O4 C36 110.6(10) . . ?
C36 O4 K1 116.0(8) . . ?
C37 O6 K1 110.4(8) . . ?
C37 O6 C40 110.1(13) . . ?
C40 O6 K1 105.6(11) . . ?
C41 O8 K1 120.8(10) . . ?
C41 O8 C44 111.9(11) . . ?
C44 O8 K1 120.0(8) . . ?
C45 O10 K1 110.8(8) . . ?
C45 O10 C50 110.4(11) . . ?
C50 O10 K1 116.3(9) . . ?
C51 O12 K1 119.1(8) . . ?
C57 O12 K1 119.1(7) . . ?
C57 O12 C51 111.3(10) . . ?
O2 C32 H32A 110.3 . . ?
O2 C32 H32B 110.3 . . ?
O2 C32 C33 107.2(10) . . ?
H32A C32 H32B 108.5 . . ?
C33 C32 H32A 110.3 . . ?
C33 C32 H32B 110.3 . . ?
O4 C33 C32 108.8(10) . . ?
O4 C33 H33A 109.9 . . ?
O4 C33 H33B 109.9 . . ?
C32 C33 H33A 109.9 . . ?
C32 C33 H33B 109.9 . . ?
H33A C33 H33B 108.3 . . ?
O4 C36 H36A 110.1 . . ?
O4 C36 H36B 110.1 . . ?
O4 C36 C37 107.9(9) . . ?
H36A C36 H36B 108.4 . . ?
C37 C36 H36A 110.1 . . ?
C37 C36 H36B 110.1 . . ?
O6 C37 C36 107.0(11) . . ?
O6 C37 H37A 110.3 . . ?
O6 C37 H37B 110.3 . . ?
C36 C37 H37A 110.3 . . ?
C36 C37 H37B 110.3 . . ?
H37A C37 H37B 108.6 . . ?
O6 C40 H40A 109.8 . . ?
O6 C40 H40B 109.8 . . ?
O6 C40 C41 109.4(14) . . ?
H40A C40 H40B 108.2 . . ?
C41 C40 H40A 109.8 . . ?
C41 C40 H40B 109.8 . . ?
O8 C41 C40 110.5(13) . . ?
O8 C41 H41A 109.5 . . ?
O8 C41 H41B 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 108.1 . . ?
O8 C44 H44A 109.7 . . ?
O8 C44 H44B 109.7 . . ?
O8 C44 C45 109.6(9) . . ?
H44A C44 H44B 108.2 . . ?
C45 C44 H44A 109.7 . . ?
C45 C44 H44B 109.7 . . ?
O10 C45 C44 110.8(11) . . ?
O10 C45 H45A 109.5 . . ?
O10 C45 H45B 109.5 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 108.1 . . ?
O10 C50 H50A 109.8 . . ?
O10 C50 H50B 109.8 . . ?
O10 C50 C51 109.2(10) . . ?
H50A C50 H50B 108.3 . . ?
C51 C50 H50A 109.8 . . ?
C51 C50 H50B 109.8 . . ?
O12 C51 C50 109.6(12) . . ?
O12 C51 H51A 109.7 . . ?
O12 C51 H51B 109.7 . . ?
C50 C51 H51A 109.7 . . ?
C50 C51 H51B 109.7 . . ?
H51A C51 H51B 108.2 . . ?
O12 C57 H57A 109.9 . . ?
O12 C57 H57B 109.9 . . ?
O12 C57 C58 109.0(9) . . ?
H57A C57 H57B 108.3 . . ?
C58 C57 H57A 109.9 . . ?
C58 C57 H57B 109.9 . . ?
O2 C58 C57 107.2(9) . . ?
O2 C58 H58A 110.3 . . ?
O2 C58 H58B 110.3 . . ?
C57 C58 H58A 110.3 . . ?
C57 C58 H58B 110.3 . . ?
H58A C58 H58B 108.5 . . ?
Cl3 Fe2 Cl4 98.27(5) . . ?
N3 Fe2 Cl3 116.21(13) . . ?
N3 Fe2 Cl4 105.07(11) . . ?
N4 Fe2 Cl3 104.97(11) . . ?
N4 Fe2 Cl4 113.88(11) . . ?
N4 Fe2 N3 117.10(14) . . ?
Fe2 Cl3 K3 97.81(12) . . ?
Fe2 Cl3 K4 97.43(13) . . ?
Fe2 Cl4 K3 100.84(12) . . ?
Fe2 Cl4 K4 101.61(13) . . ?
N4 Si5 C13 113.0(2) . . ?
N4 Si5 C14 110.2(3) . . ?
N4 Si5 C15 113.4(2) . . ?
C13 Si5 C14 108.5(4) . . ?
C13 Si5 C15 104.6(3) . . ?
C14 Si5 C15 106.8(3) . . ?
N4 Si6 C16 110.5(3) . . ?
N4 Si6 C17 113.60(19) . . ?
N4 Si6 C19 111.62(18) . . ?
C17 Si6 C16 108.5(2) . . ?
C19 Si6 C16 106.7(3) . . ?
C19 Si6 C17 105.6(2) . . ?
N3 Si7 C18 113.3(2) . . ?
N3 Si7 C20 111.9(2) . . ?
N3 Si7 C22 104.2(5) . . ?
N3 Si7 C21 120.1(5) . . ?
C18 Si7 C20 107.1(3) . . ?
C18 Si7 C22 114.7(5) . . ?
C18 Si7 C21 91.2(6) . . ?
C20 Si7 C22 105.4(5) . . ?
C20 Si7 C21 111.0(5) . . ?
Si7 N3 Fe2 117.14(19) . . ?
Si7 N3 Si9 125.3(3) . . ?
Si8 N3 Fe2 126.2(3) . . ?
Si8 N3 Si7 112.7(3) . . ?
Si9 N3 Fe2 116.5(3) . . ?
Si5 N4 Fe2 118.85(18) . . ?
Si6 N4 Fe2 116.39(18) . . ?
Si6 N4 Si5 122.11(19) . . ?
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 . . ?
Si5 C14 H14B 109.5 . . ?
Si5 C14 H14C 109.5 . . ?
Si5 C14 H14A 109.5 . . ?
H14B C14 H14C 109.5 . . ?
H14B C14 H14A 109.5 . . ?
H14C C14 H14A 109.5 . . ?
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 . . ?
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 . . ?
Si6 C17 H17A 109.5 . . ?
Si6 C17 H17B 109.5 . . ?
Si6 C17 H17C 109.5 . . ?
Si6 C17 K3 163.0(3) . 1_655 ?
Si6 C17 K4 165.2(3) . 1_655 ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
K3 C17 H17A 67.7 1_655 . ?
K3 C17 H17B 58.6 1_655 . ?
K3 C17 H17C 86.9 1_655 . ?
K4 C17 H17A 68.6 1_655 . ?
K4 C17 H17B 59.5 1_655 . ?
K4 C17 H17C 84.5 1_655 . ?
Si7 C18 H18A 109.5 . . ?
Si7 C18 H18B 109.5 . . ?
Si7 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si6 C19 H19A 109.5 . . ?
Si6 C19 H19B 109.5 . . ?
Si6 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 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 . . ?
Cl4 K3 Cl3 61.97(13) . . ?
O15 K3 Cl3 73.4(3) . . ?
O15 K3 Cl4 134.6(3) . . ?
O15 K3 O19 113.0(4) . . ?
O17 K3 Cl3 79.1(3) . . ?
O17 K3 Cl4 115.8(3) . . ?
O17 K3 O15 59.4(3) . . ?
O17 K3 O19 57.9(3) . . ?
O17 K3 O23 149.3(5) . . ?
O19 K3 Cl3 114.4(3) . . ?
O19 K3 Cl4 93.2(3) . . ?
O21 K3 Cl3 131.2(4) . . ?
O21 K3 Cl4 70.1(4) . . ?
O21 K3 O15 155.2(5) . . ?
O21 K3 O17 116.2(4) . . ?
O21 K3 O19 58.3(3) . . ?
O21 K3 O23 59.0(3) . . ?
O21 K3 O25 117.1(4) . . ?
O23 K3 Cl3 128.4(4) . . ?
O23 K3 Cl4 91.8(4) . . ?
O23 K3 O15 110.9(4) . . ?
O23 K3 O19 110.4(4) . . ?
O25 K3 Cl3 90.0(3) . . ?
O25 K3 Cl4 112.3(4) . . ?
O25 K3 O15 57.8(3) . . ?
O25 K3 O17 116.8(3) . . ?
O25 K3 O19 151.4(5) . . ?
O25 K3 O23 58.1(3) . . ?
N3 Si8 C23 108.7(5) . . ?
N3 Si8 C26 118.0(5) . . ?
N3 Si8 C28 108.1(4) . . ?
C23 Si8 C26 107.8(6) . . ?
C28 Si8 C23 108.5(6) . . ?
C28 Si8 C26 105.5(6) . . ?
C59 O15 K3 109.2(6) . . ?
C81 O15 K3 109.2(6) . . ?
C81 O15 C59 113.6(9) . . ?
C60 O17 K3 116.0(7) . . ?
C63 O17 K3 119.1(7) . . ?
C63 O17 C60 114.1(9) . . ?
C64 O19 K3 110.2(8) . . ?
C67 O19 K3 105.3(8) . . ?
C67 O19 C64 111.9(10) . . ?
C68 O21 K3 119.1(8) . . ?
C68 O21 C72 111.8(10) . . ?
C72 O21 K3 119.0(8) . . ?
C73 O23 K3 111.7(9) . . ?
C73 O23 C78 117.6(11) . . ?
C78 O23 K3 117.5(7) . . ?
C79 O25 K3 118.2(8) . . ?
C80 O25 K3 119.4(7) . . ?
C80 O25 C79 107.0(9) . . ?
Si7 C22 H22A 109.5 . . ?
Si7 C22 H22B 109.5 . . ?
Si7 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 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 . . ?
Si8 C26 H26A 109.5 . . ?
Si8 C26 H26B 109.5 . . ?
Si8 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si8 C28 H28A 109.5 . . ?
Si8 C28 H28B 109.5 . . ?
Si8 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O15 C59 H59A 110.0 . . ?
O15 C59 H59B 110.0 . . ?
O15 C59 C60 108.5(9) . . ?
H59A C59 H59B 108.4 . . ?
C60 C59 H59A 110.0 . . ?
C60 C59 H59B 110.0 . . ?
O17 C60 C59 109.6(9) . . ?
O17 C60 H60A 109.8 . . ?
O17 C60 H60B 109.8 . . ?
C59 C60 H60A 109.8 . . ?
C59 C60 H60B 109.8 . . ?
H60A C60 H60B 108.2 . . ?
O17 C63 H63A 110.0 . . ?
O17 C63 H63B 110.0 . . ?
O17 C63 C64 108.7(9) . . ?
H63A C63 H63B 108.3 . . ?
C64 C63 H63A 110.0 . . ?
C64 C63 H63B 110.0 . . ?
O19 C64 C63 108.2(10) . . ?
O19 C64 H64A 110.1 . . ?
O19 C64 H64B 110.1 . . ?
C63 C64 H64A 110.1 . . ?
C63 C64 H64B 110.1 . . ?
H64A C64 H64B 108.4 . . ?
O19 C67 H67A 110.4 . . ?
O19 C67 H67B 110.4 . . ?
O19 C67 C68 106.9(11) . . ?
H67A C67 H67B 108.6 . . ?
C68 C67 H67A 110.4 . . ?
C68 C67 H67B 110.4 . . ?
O21 C68 C67 108.5(11) . . ?
O21 C68 H68A 110.0 . . ?
O21 C68 H68B 110.0 . . ?
C67 C68 H68A 110.0 . . ?
C67 C68 H68B 110.0 . . ?
H68A C68 H68B 108.4 . . ?
O21 C72 H72A 109.9 . . ?
O21 C72 H72B 109.9 . . ?
O21 C72 C73 108.9(11) . . ?
H72A C72 H72B 108.3 . . ?
C73 C72 H72A 109.9 . . ?
C73 C72 H72B 109.9 . . ?
O23 C73 C72 109.9(12) . . ?
O23 C73 H73A 109.7 . . ?
O23 C73 H73B 109.7 . . ?
C72 C73 H73A 109.7 . . ?
C72 C73 H73B 109.7 . . ?
H73A C73 H73B 108.2 . . ?
O23 C78 H78A 109.6 . . ?
O23 C78 H78B 109.6 . . ?
O23 C78 C79 110.3(10) . . ?
H78A C78 H78B 108.1 . . ?
C79 C78 H78A 109.6 . . ?
C79 C78 H78B 109.6 . . ?
O25 C79 C78 107.3(10) . . ?
O25 C79 H79A 110.2 . . ?
O25 C79 H79B 110.2 . . ?
C78 C79 H79A 110.2 . . ?
C78 C79 H79B 110.2 . . ?
H79A C79 H79B 108.5 . . ?
O25 C80 H80A 110.1 . . ?
O25 C80 H80B 110.1 . . ?
O25 C80 C81 107.8(8) . . ?
H80A C80 H80B 108.5 . . ?
C81 C80 H80A 110.1 . . ?
C81 C80 H80B 110.1 . . ?
O15 C81 C80 107.1(9) . . ?
O15 C81 H81A 110.3 . . ?
O15 C81 H81B 110.3 . . ?
C80 C81 H81A 110.3 . . ?
C80 C81 H81B 110.3 . . ?
H81A C81 H81B 108.5 . . ?
Cl3 K4 C17 143.7(2) . 1_455 ?
Cl4 K4 Cl3 62.08(14) . . ?
Cl4 K4 C17 154.2(2) . 1_455 ?
O16 K4 Cl3 75.1(3) . . ?
O16 K4 Cl4 137.1(3) . . ?
O16 K4 C17 68.6(3) . 1_455 ?
O16 K4 O20 112.8(3) . . ?
O16 K4 O24 111.2(4) . . ?
O18 K4 Cl3 83.1(3) . . ?
O18 K4 Cl4 115.0(3) . . ?
O18 K4 C17 77.4(3) . 1_455 ?
O18 K4 O16 59.1(3) . . ?
O18 K4 O20 58.7(3) . . ?
O18 K4 O24 150.2(5) . . ?
O20 K4 Cl3 118.8(3) . . ?
O20 K4 Cl4 91.3(3) . . ?
O20 K4 C17 75.7(3) . 1_455 ?
O22 K4 Cl3 131.1(4) . . ?
O22 K4 Cl4 69.1(4) . . ?
O22 K4 C17 85.1(4) . 1_455 ?
O22 K4 O16 153.7(5) . . ?
O22 K4 O18 117.0(3) . . ?
O22 K4 O20 58.4(3) . . ?
O22 K4 O24 57.8(3) . . ?
O22 K4 O26 116.2(3) . . ?
O24 K4 Cl3 123.6(4) . . ?
O24 K4 Cl4 91.3(4) . . ?
O24 K4 C17 72.9(4) . 1_455 ?
O24 K4 O20 109.8(3) . . ?
O26 K4 Cl3 86.0(3) . . ?
O26 K4 Cl4 112.9(4) . . ?
O26 K4 C17 76.6(4) . 1_455 ?
O26 K4 O16 58.5(3) . . ?
O26 K4 O18 117.4(3) . . ?
O26 K4 O20 152.2(5) . . ?
O26 K4 O24 58.4(3) . . ?
N3 Si9 C24 120.3(5) . . ?
N3 Si9 C27 109.4(5) . . ?
N3 Si9 C29 110.8(5) . . ?
C24 Si9 C27 103.0(6) . . ?
C24 Si9 C29 104.4(5) . . ?
C27 Si9 C29 108.3(6) . . ?
C61 O16 K4 110.2(6) . . ?
C83 O16 K4 108.7(6) . . ?
C83 O16 C61 112.4(9) . . ?
C62 O18 K4 115.7(7) . . ?
C62 O18 C65 112.5(8) . . ?
C65 O18 K4 116.7(6) . . ?
C66 O20 K4 110.4(7) . . ?
C69 O20 K4 104.9(7) . . ?
C69 O20 C66 112.4(9) . . ?
C70 O22 K4 120.0(7) . . ?
C70 O22 C74 112.7(9) . . ?
C74 O22 K4 120.7(8) . . ?
C75 O24 K4 110.5(8) . . ?
C76 O24 K4 109.0(7) . . ?
C76 O24 C75 105.7(11) . . ?
C77 O26 K4 119.2(7) . . ?
C77 O26 C82 118.1(9) . . ?
C82 O26 K4 118.5(7) . . ?
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 . . ?
Si9 C24 H24A 109.5 . . ?
Si9 C24 H24B 109.5 . . ?
Si9 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si9 C27 H27A 109.5 . . ?
Si9 C27 H27B 109.5 . . ?
Si9 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si9 C29 H29A 109.5 . . ?
Si9 C29 H29B 109.5 . . ?
Si9 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O16 C61 H61A 110.1 . . ?
O16 C61 H61B 110.1 . . ?
O16 C61 C62 107.8(9) . . ?
H61A C61 H61B 108.5 . . ?
C62 C61 H61A 110.1 . . ?
C62 C61 H61B 110.1 . . ?
O18 C62 C61 109.3(9) . . ?
O18 C62 H62A 109.8 . . ?
O18 C62 H62B 109.8 . . ?
C61 C62 H62A 109.8 . . ?
C61 C62 H62B 109.8 . . ?
H62A C62 H62B 108.3 . . ?
O18 C65 H65A 109.8 . . ?
O18 C65 H65B 109.8 . . ?
O18 C65 C66 109.5(9) . . ?
H65A C65 H65B 108.2 . . ?
C66 C65 H65A 109.8 . . ?
C66 C65 H65B 109.8 . . ?
O20 C66 C65 106.4(9) . . ?
O20 C66 H66A 110.5 . . ?
O20 C66 H66B 110.5 . . ?
C65 C66 H66A 110.5 . . ?
C65 C66 H66B 110.5 . . ?
H66A C66 H66B 108.6 . . ?
O20 C69 H69A 110.0 . . ?
O20 C69 H69B 110.0 . . ?
O20 C69 C70 108.7(9) . . ?
H69A C69 H69B 108.3 . . ?
C70 C69 H69A 110.0 . . ?
C70 C69 H69B 110.0 . . ?
O22 C70 C69 108.6(9) . . ?
O22 C70 H70A 110.0 . . ?
O22 C70 H70B 110.0 . . ?
C69 C70 H70A 110.0 . . ?
C69 C70 H70B 110.0 . . ?
H70A C70 H70B 108.3 . . ?
O22 C74 H74A 110.1 . . ?
O22 C74 H74B 110.1 . . ?
O22 C74 C75 108.2(11) . . ?
H74A C74 H74B 108.4 . . ?
C75 C74 H74A 110.1 . . ?
C75 C74 H74B 110.1 . . ?
O24 C75 C74 108.3(12) . . ?
O24 C75 H75A 110.0 . . ?
O24 C75 H75B 110.0 . . ?
C74 C75 H75A 110.0 . . ?
C74 C75 H75B 110.0 . . ?
H75A C75 H75B 108.4 . . ?
O24 C76 H76A 110.5 . . ?
O24 C76 H76B 110.5 . . ?
O24 C76 C77 106.1(10) . . ?
H76A C76 H76B 108.7 . . ?
C77 C76 H76A 110.5 . . ?
C77 C76 H76B 110.5 . . ?
O26 C77 C76 111.4(10) . . ?
O26 C77 H77A 109.3 . . ?
O26 C77 H77B 109.3 . . ?
C76 C77 H77A 109.3 . . ?
C76 C77 H77B 109.3 . . ?
H77A C77 H77B 108.0 . . ?
O26 C82 H82A 109.6 . . ?
O26 C82 H82B 109.6 . . ?
O26 C82 C83 110.5(9) . . ?
H82A C82 H82B 108.1 . . ?
C83 C82 H82A 109.6 . . ?
C83 C82 H82B 109.6 . . ?
O16 C83 C82 108.4(8) . . ?
O16 C83 H83A 110.0 . . ?
O16 C83 H83B 110.0 . . ?
C82 C83 H83A 110.0 . . ?
C82 C83 H83B 110.0 . . ?
H83A C83 H83B 108.4 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.359(14)
2 0.139(4)
3 0.502(13)

####################################################################### 
# 
# 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_kfebz_(4)
_database_code_depnum_ccdc_archive 'CCDC 1858801'
_audit_update_record             
;
2018-11-08 deposited with the CCDC.
2019-01-14 downloaded from the CCDC.
;
_audit_creation_date             2018-11-08
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H43 Fe K N2 Si4'
_chemical_formula_sum            'C19 H43 Fe K N2 Si4'
_chemical_formula_weight         506.86
_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'
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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.1546(5)
_cell_length_b                   20.9176(17)
_cell_length_c                   15.0072(9)
_cell_angle_alpha                90
_cell_angle_beta                 91.405(5)
_cell_angle_gamma                90
_cell_volume                     2872.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17477
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      29.44
_cell_measurement_theta_min      1.645
_shelx_estimated_absorpt_T_max   0.758
_shelx_estimated_absorpt_T_min   0.574
_exptl_absorpt_coefficient_mu    0.844
_exptl_absorpt_correction_T_max  0.8396
_exptl_absorpt_correction_T_min  0.6728
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-Area X-Red 1.63.1.0 (STOE, 2016)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.74
_exptl_crystal_size_mid          0.413
_exptl_crystal_size_min          0.347
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0990
_diffrn_reflns_av_unetI/netI     0.0706
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18141
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.499
_diffrn_reflns_theta_min         2.578
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  IPDS-2T
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5004
_reflns_number_total             5941
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.337
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         5941
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0273
_refine_ls_restrained_S_all      1.062
_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)+(0.0249P)²+1.1424P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0661
_refine_ls_wR_factor_ref         0.0687
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C),
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,
 H19B,H19C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.56380(2) 0.73652(2) 0.33020(2) 0.01800(6) Uani 1 1 d . . . . .
K1 K 0.38252(5) 0.68564(2) 0.14658(2) 0.03401(10) Uani 1 1 d . . . . .
Si1 Si 0.56065(5) 0.83660(2) 0.16971(3) 0.02322(10) Uani 1 1 d . . . . .
Si2 Si 0.31913(5) 0.83855(2) 0.29891(3) 0.02130(10) Uani 1 1 d . . . . .
Si3 Si 0.74087(5) 0.61969(2) 0.25985(3) 0.02655(11) Uani 1 1 d . . . . .
Si4 Si 0.44799(5) 0.59547(2) 0.34045(3) 0.02566(10) Uani 1 1 d . . . . .
N1 N 0.46158(14) 0.79892(6) 0.25076(8) 0.0185(3) Uani 1 1 d . . . . .
N2 N 0.57066(14) 0.64564(6) 0.29030(8) 0.0217(3) Uani 1 1 d . . . . .
C1 C 0.6656(2) 0.75157(8) 0.45450(11) 0.0275(4) Uani 1 1 d . . . . .
H1A H 0.597426 0.738146 0.501155 0.033 Uiso 1 1 calc R . . . .
H1B H 0.752328 0.723379 0.459219 0.033 Uiso 1 1 calc R . . . .
C2 C 0.71285(19) 0.81773(8) 0.47381(10) 0.0244(3) Uani 1 1 d . . . . .
C3 C 0.62803(19) 0.86007(8) 0.52306(10) 0.0269(3) Uani 1 1 d . . . . .
H3 H 0.536231 0.846207 0.544056 0.032 Uiso 1 1 calc R . . . .
C4 C 0.6750(2) 0.92180(9) 0.54190(11) 0.0329(4) Uani 1 1 d . . . . .
H4 H 0.614826 0.949497 0.575229 0.040 Uiso 1 1 calc R . . . .
C5 C 0.8082(2) 0.94346(9) 0.51276(11) 0.0355(4) Uani 1 1 d . . . . .
H5 H 0.840785 0.985506 0.526562 0.043 Uiso 1 1 calc R . . . .
C6 C 0.8935(2) 0.90265(9) 0.46298(11) 0.0335(4) Uani 1 1 d . . . . .
H6 H 0.984654 0.917122 0.441818 0.040 Uiso 1 1 calc R . . . .
C7 C 0.84713(19) 0.84118(8) 0.44385(10) 0.0274(4) Uani 1 1 d . . . . .
H7 H 0.907381 0.814100 0.409648 0.033 Uiso 1 1 calc R . . . .
C8 C 0.6217(2) 0.77791(11) 0.08339(12) 0.0451(5) Uani 1 1 d . . . . .
H8A H 0.660337 0.739502 0.112977 0.068 Uiso 1 1 calc GR . . . .
H8B H 0.698115 0.797383 0.047724 0.068 Uiso 1 1 calc GR . . . .
H8C H 0.538378 0.766262 0.044454 0.068 Uiso 1 1 calc GR . . . .
C9 C 0.7268(2) 0.87688(9) 0.21657(11) 0.0322(4) Uani 1 1 d . . . . .
H9A H 0.697861 0.910086 0.258690 0.048 Uiso 1 1 calc GR . . . .
H9B H 0.781141 0.896388 0.168132 0.048 Uiso 1 1 calc GR . . . .
H9C H 0.788807 0.845359 0.247561 0.048 Uiso 1 1 calc GR . . . .
C10 C 0.4548(2) 0.89682(10) 0.10108(12) 0.0418(5) Uani 1 1 d . . . . .
H10A H 0.369830 0.875982 0.072639 0.063 Uiso 1 1 calc GR . . . .
H10B H 0.517540 0.914415 0.055152 0.063 Uiso 1 1 calc GR . . . .
H10C H 0.421725 0.931440 0.139709 0.063 Uiso 1 1 calc GR . . . .
C11 C 0.3642(2) 0.92332(8) 0.33086(12) 0.0345(4) Uani 1 1 d . . . . .
H11A H 0.447994 0.923642 0.372745 0.052 Uiso 1 1 calc GR . . . .
H11B H 0.279723 0.942863 0.359110 0.052 Uiso 1 1 calc GR . . . .
H11C H 0.388250 0.947658 0.277386 0.052 Uiso 1 1 calc GR . . . .
C12 C 0.2673(2) 0.79953(9) 0.40589(11) 0.0335(4) Uani 1 1 d . . . . .
H12A H 0.226606 0.757050 0.393325 0.050 Uiso 1 1 calc GR . . . .
H12B H 0.194086 0.825755 0.435355 0.050 Uiso 1 1 calc GR . . . .
H12C H 0.354112 0.795354 0.444983 0.050 Uiso 1 1 calc GR . . . .
C13 C 0.15085(19) 0.83718(9) 0.22571(12) 0.0334(4) Uani 1 1 d . . . . .
H13A H 0.172145 0.856641 0.168066 0.050 Uiso 1 1 calc GR . . . .
H13B H 0.073012 0.861325 0.254186 0.050 Uiso 1 1 calc GR . . . .
H13C H 0.119221 0.792858 0.216533 0.050 Uiso 1 1 calc GR . . . .
C14 C 0.7325(2) 0.57956(10) 0.14823(13) 0.0425(5) Uani 1 1 d . . . . .
H14A H 0.664228 0.543526 0.149937 0.064 Uiso 1 1 calc GR . . . .
H14B H 0.829920 0.563896 0.133558 0.064 Uiso 1 1 calc GR . . . .
H14C H 0.699066 0.610256 0.102820 0.064 Uiso 1 1 calc GR . . . .
C15 C 0.8294(2) 0.56309(10) 0.34151(14) 0.0418(5) Uani 1 1 d . . . . .
H15A H 0.843387 0.584523 0.399157 0.063 Uiso 1 1 calc GR . . . .
H15B H 0.924370 0.549589 0.319363 0.063 Uiso 1 1 calc GR . . . .
H15C H 0.766710 0.525556 0.348715 0.063 Uiso 1 1 calc GR . . . .
C16 C 0.8742(2) 0.68743(9) 0.25050(15) 0.0413(5) Uani 1 1 d . . . . .
H16A H 0.831585 0.720932 0.212325 0.062 Uiso 1 1 calc GR . . . .
H16B H 0.964482 0.671740 0.224413 0.062 Uiso 1 1 calc GR . . . .
H16C H 0.896037 0.704979 0.309893 0.062 Uiso 1 1 calc GR . . . .
C17 C 0.4683(3) 0.59388(11) 0.46488(12) 0.0455(5) Uani 1 1 d . . . . .
H17A H 0.450179 0.636710 0.488663 0.068 Uiso 1 1 calc GR . . . .
H17B H 0.567618 0.580358 0.481870 0.068 Uiso 1 1 calc GR . . . .
H17C H 0.397707 0.563736 0.489249 0.068 Uiso 1 1 calc GR . . . .
C18 C 0.4535(2) 0.51138(9) 0.29821(14) 0.0420(5) Uani 1 1 d . . . . .
H18A H 0.375511 0.486477 0.325260 0.063 Uiso 1 1 calc GR . . . .
H18B H 0.548391 0.492245 0.313991 0.063 Uiso 1 1 calc GR . . . .
H18C H 0.439575 0.511367 0.233258 0.063 Uiso 1 1 calc GR . . . .
C19 C 0.2550(2) 0.62122(10) 0.31416(14) 0.0411(5) Uani 1 1 d . . . . .
H19A H 0.248304 0.667903 0.317845 0.062 Uiso 1 1 calc GR . . . .
H19B H 0.189213 0.601910 0.357113 0.062 Uiso 1 1 calc GR . . . .
H19C H 0.226833 0.607280 0.253805 0.062 Uiso 1 1 calc GR . . . .


_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 K1 3.3550(4) . ?
Fe1 N1 1.9864(12) . ?
Fe1 N2 1.9945(13) . ?
Fe1 C1 2.0886(16) . ?
K1 Si1 3.5670(6) . ?
K1 Si3 3.9091(7) . ?
K1 Si4 3.5066(6) . ?
K1 N1 2.9201(13) . ?
K1 N2 2.8525(14) . ?
K1 C2 2.9904(15) 4_575 ?
K1 C3 3.0929(17) 4_575 ?
K1 C4 3.3139(18) 4_575 ?
K1 C5 3.4236(18) 4_575 ?
K1 C6 3.3205(18) 4_575 ?
K1 C7 3.1029(16) 4_575 ?
Si1 N1 1.7255(13) . ?
Si1 C8 1.8796(19) . ?
Si1 C9 1.8614(18) . ?
Si1 C10 1.8811(19) . ?
Si2 N1 1.7193(13) . ?
Si2 C11 1.8802(18) . ?
Si2 C12 1.8725(17) . ?
Si2 C13 1.8702(18) . ?
Si3 N2 1.7223(14) . ?
Si3 C14 1.8736(18) . ?
Si3 C15 1.874(2) . ?
Si3 C16 1.878(2) . ?
Si4 N2 1.7234(14) . ?
Si4 C17 1.8723(19) . ?
Si4 C18 1.8709(19) . ?
Si4 C19 1.880(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.477(2) . ?
C2 C3 1.401(2) . ?
C2 C7 1.408(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.388(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.382(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.387(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.382(2) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 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 K1 59.95(4) . . ?
N1 Fe1 N2 117.64(5) . . ?
N1 Fe1 C1 129.08(6) . . ?
N2 Fe1 K1 57.97(4) . . ?
N2 Fe1 C1 113.27(6) . . ?
C1 Fe1 K1 169.20(5) . . ?
Fe1 K1 Si1 54.793(10) . . ?
Fe1 K1 Si3 50.344(10) . . ?
Fe1 K1 Si4 54.415(10) . . ?
Fe1 K1 C5 145.00(3) . 4_575 ?
Si1 K1 Si3 83.874(14) . . ?
Si4 K1 Si1 109.084(14) . . ?
Si4 K1 Si3 47.534(12) . . ?
N1 K1 Fe1 36.07(2) . . ?
N1 K1 Si1 28.70(2) . . ?
N1 K1 Si3 81.90(3) . . ?
N1 K1 Si4 87.54(3) . . ?
N1 K1 C2 126.87(4) . 4_575 ?
N1 K1 C3 138.15(4) . 4_575 ?
N1 K1 C4 159.35(5) . 4_575 ?
N1 K1 C5 175.68(4) . 4_575 ?
N1 K1 C6 152.06(4) . 4_575 ?
N1 K1 C7 133.65(4) . 4_575 ?
N2 K1 Fe1 36.36(3) . . ?
N2 K1 Si1 85.41(3) . . ?
N2 K1 Si3 23.50(3) . . ?
N2 K1 Si4 29.20(3) . . ?
N2 K1 N1 72.30(4) . . ?
N2 K1 C2 160.03(4) . 4_575 ?
N2 K1 C3 142.61(4) . 4_575 ?
N2 K1 C4 119.21(4) . 4_575 ?
N2 K1 C5 108.65(4) . 4_575 ?
N2 K1 C6 115.74(4) . 4_575 ?
N2 K1 C7 137.30(4) . 4_575 ?
C2 K1 Fe1 162.85(3) 4_575 . ?
C2 K1 Si1 109.38(3) 4_575 . ?
C2 K1 Si3 141.37(4) 4_575 . ?
C2 K1 Si4 141.38(3) 4_575 . ?
C2 K1 C3 26.55(4) 4_575 4_575 ?
C2 K1 C4 45.05(4) 4_575 4_575 ?
C2 K1 C5 51.78(4) 4_575 4_575 ?
C2 K1 C6 45.01(4) 4_575 4_575 ?
C2 K1 C7 26.63(5) 4_575 4_575 ?
C3 K1 Fe1 160.13(4) 4_575 . ?
C3 K1 Si1 131.90(3) 4_575 . ?
C3 K1 Si3 139.76(4) 4_575 . ?
C3 K1 Si4 116.23(3) 4_575 . ?
C3 K1 C4 24.71(4) 4_575 4_575 ?
C3 K1 C5 43.00(5) 4_575 4_575 ?
C3 K1 C6 50.83(5) 4_575 4_575 ?
C3 K1 C7 45.37(5) 4_575 4_575 ?
C4 K1 Fe1 150.55(3) 4_575 . ?
C4 K1 Si1 154.41(3) 4_575 . ?
C4 K1 Si3 115.60(4) 4_575 . ?
C4 K1 Si4 96.48(3) 4_575 . ?
C4 K1 C5 23.60(5) 4_575 4_575 ?
C4 K1 C6 42.11(5) 4_575 4_575 ?
C5 K1 Si1 147.05(4) 4_575 . ?
C5 K1 Si3 97.43(3) 4_575 . ?
C5 K1 Si4 95.16(3) 4_575 . ?
C6 K1 Fe1 146.47(4) 4_575 . ?
C6 K1 Si1 123.38(4) 4_575 . ?
C6 K1 Si3 97.04(3) 4_575 . ?
C6 K1 Si4 112.41(3) 4_575 . ?
C6 K1 C5 23.68(5) 4_575 4_575 ?
C7 K1 Fe1 154.20(4) 4_575 . ?
C7 K1 Si1 106.98(4) 4_575 . ?
C7 K1 Si3 115.40(4) 4_575 . ?
C7 K1 Si4 136.71(4) 4_575 . ?
C7 K1 C4 50.78(5) 4_575 4_575 ?
C7 K1 C5 42.92(4) 4_575 4_575 ?
C7 K1 C6 24.55(4) 4_575 4_575 ?
N1 Si1 K1 54.35(4) . . ?
N1 Si1 C8 110.96(8) . . ?
N1 Si1 C9 112.29(7) . . ?
N1 Si1 C10 114.78(8) . . ?
C8 Si1 K1 59.84(6) . . ?
C8 Si1 C10 102.58(10) . . ?
C9 Si1 K1 143.59(6) . . ?
C9 Si1 C8 107.58(9) . . ?
C9 Si1 C10 108.00(9) . . ?
C10 Si1 K1 108.14(7) . . ?
N1 Si2 C11 113.46(8) . . ?
N1 Si2 C12 111.16(7) . . ?
N1 Si2 C13 111.60(7) . . ?
C12 Si2 C11 104.54(8) . . ?
C13 Si2 C11 109.67(9) . . ?
C13 Si2 C12 105.94(8) . . ?
N2 Si3 K1 41.33(4) . . ?
N2 Si3 C14 111.17(8) . . ?
N2 Si3 C15 113.90(8) . . ?
N2 Si3 C16 112.08(8) . . ?
C14 Si3 K1 75.76(7) . . ?
C14 Si3 C15 108.00(10) . . ?
C14 Si3 C16 106.48(10) . . ?
C15 Si3 K1 148.45(7) . . ?
C15 Si3 C16 104.73(10) . . ?
C16 Si3 K1 103.96(7) . . ?
N2 Si4 K1 53.85(5) . . ?
N2 Si4 C17 113.36(8) . . ?
N2 Si4 C18 113.65(8) . . ?
N2 Si4 C19 110.67(8) . . ?
C17 Si4 K1 147.98(7) . . ?
C17 Si4 C19 106.52(10) . . ?
C18 Si4 K1 103.30(7) . . ?
C18 Si4 C17 108.56(10) . . ?
C18 Si4 C19 103.38(9) . . ?
C19 Si4 K1 62.03(6) . . ?
Fe1 N1 K1 83.98(4) . . ?
Si1 N1 Fe1 118.37(7) . . ?
Si1 N1 K1 96.95(5) . . ?
Si2 N1 Fe1 114.56(6) . . ?
Si2 N1 K1 115.83(6) . . ?
Si2 N1 Si1 119.55(7) . . ?
Fe1 N2 K1 85.67(5) . . ?
Si3 N2 Fe1 114.54(7) . . ?
Si3 N2 K1 115.17(6) . . ?
Si3 N2 Si4 121.84(8) . . ?
Si4 N2 Fe1 115.06(7) . . ?
Si4 N2 K1 96.95(6) . . ?
Fe1 C1 H1A 108.3 . . ?
Fe1 C1 H1B 108.3 . . ?
H1A C1 H1B 107.4 . . ?
C2 C1 Fe1 116.02(11) . . ?
C2 C1 H1A 108.3 . . ?
C2 C1 H1B 108.3 . . ?
C1 C2 K1 106.95(10) . 4_676 ?
C3 C2 K1 80.81(9) . 4_676 ?
C3 C2 C1 122.19(16) . . ?
C3 C2 C7 116.61(15) . . ?
C7 C2 K1 81.14(9) . 4_676 ?
C7 C2 C1 121.20(16) . . ?
K1 C3 H3 111.5 4_676 . ?
C2 C3 K1 72.64(9) . 4_676 ?
C2 C3 H3 119.2 . . ?
C4 C3 K1 86.59(10) . 4_676 ?
C4 C3 C2 121.53(17) . . ?
C4 C3 H3 119.2 . . ?
K1 C4 H4 119.8 4_676 . ?
C3 C4 K1 68.70(10) . 4_676 ?
C3 C4 H4 119.6 . . ?
C5 C4 K1 82.66(11) . 4_676 ?
C5 C4 C3 120.78(17) . . ?
C5 C4 H4 119.6 . . ?
K1 C5 H5 123.1 4_676 . ?
C4 C5 K1 73.74(10) . 4_676 ?
C4 C5 H5 120.6 . . ?
C4 C5 C6 118.77(16) . . ?
C6 C5 K1 73.99(10) . 4_676 ?
C6 C5 H5 120.6 . . ?
K1 C6 H6 119.9 4_676 . ?
C5 C6 K1 82.33(10) . 4_676 ?
C5 C6 H6 119.7 . . ?
C7 C6 K1 68.87(9) . 4_676 ?
C7 C6 C5 120.70(18) . . ?
C7 C6 H6 119.7 . . ?
K1 C7 H7 112.0 4_676 . ?
C2 C7 K1 72.23(8) . 4_676 ?
C2 C7 H7 119.2 . . ?
C6 C7 K1 86.58(10) . 4_676 ?
C6 C7 C2 121.60(16) . . ?
C6 C7 H7 119.2 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si1 C9 H9A 109.5 . . ?
Si1 C9 H9B 109.5 . . ?
Si1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si1 C10 H10A 109.5 . . ?
Si1 C10 H10B 109.5 . . ?
Si1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si2 C11 H11A 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
Si2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si2 C12 H12A 109.5 . . ?
Si2 C12 H12B 109.5 . . ?
Si2 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si2 C13 H13A 109.5 . . ?
Si2 C13 H13B 109.5 . . ?
Si2 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si3 C14 H14A 109.5 . . ?
Si3 C14 H14B 109.5 . . ?
Si3 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si3 C15 H15A 109.5 . . ?
Si3 C15 H15B 109.5 . . ?
Si3 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si3 C16 H16A 109.5 . . ?
Si3 C16 H16B 109.5 . . ?
Si3 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si4 C17 H17A 109.5 . . ?
Si4 C17 H17B 109.5 . . ?
Si4 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si4 C18 H18A 109.5 . . ?
Si4 C18 H18B 109.5 . . ?
Si4 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si4 C19 H19A 109.5 . . ?
Si4 C19 H19B 109.5 . . ?
Si4 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

_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_k(18c6)_fenbu(5)
_database_code_depnum_ccdc_archive 'CCDC 1858800'
_audit_update_record             
;
2018-11-08 deposited with the CCDC.
2019-01-14 downloaded from the CCDC.
;
_audit_creation_date             2018-11-08
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C56 H138 Fe2 K2 N4 O12 Si8)'
_chemical_formula_sum            'C28 H69 Fe K N2 O6 Si4'
_chemical_formula_weight         737.16
_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                   9.1092(4)
_cell_length_b                   19.7540(9)
_cell_length_c                   23.9066(9)
_cell_angle_alpha                94.5940(10)
_cell_angle_beta                 96.9240(10)
_cell_angle_gamma                96.112(2)
_cell_volume                     4227.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9922
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      26.56
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   0.929
_shelx_estimated_absorpt_T_min   0.783
_exptl_absorpt_coefficient_mu    0.604
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1094 before and 0.0547 after correction. The Ratio of minimum to maximum transmission is 0.9348. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.425
_exptl_crystal_size_mid          0.166
_exptl_crystal_size_min          0.124
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            126701
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.806
_diffrn_reflns_theta_min         2.178
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14223
_reflns_number_total             18048
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.593
_refine_diff_density_min         -0.835
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     811
_refine_ls_number_reflns         18048
_refine_ls_number_restraints     57
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0355
_refine_ls_restrained_S_all      1.037
_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)+(0.0270P)²+2.6996P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0694
_refine_ls_wR_factor_ref         0.0756
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C3 \\sim C0AA \\sim C2A \\sim C4: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
Uanis(C3) \\sim Ueq, Uanis(C0AA) \\sim Ueq, Uanis(C4) \\sim Ueq: with sigma of
0.1 and sigma for terminal atoms of 0.2
3. Rigid body (RIGU) restrains
 C3, C0AA, C2A, C4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: H3CG(0.25) H3CF(0.25) H3AC(0.5) H3AB(0.5) H3BD(0.25) H3BE(0.25)
 C0AA(0.5) H0AB(0.5) H0AC(0.5) H0AD(0.5) C2A(0.25) H2AB(0.25) H2AC(0.25)
 H2AD(0.25) C4(0.25) H4A(0.25) H4B(0.25) H4C(0.25)
5.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C1(H1A,H1B), C00V(H00A,H00B), C00X(H00F,H00G), C00Y(H00H,H00I),
 C00Z(H00J,H00K), C013(H01J,H01K), C016(H01R,H01S), C019(H01Z,H), C7(H7A,H7B),
 C01B(H01,HA), C01C(H0AA,HB), C01D(H1AA,HC), C01F(H3AA,HF), C01H(H5AA,HI),
 C01J(H7AA,HL), C6(H6A,H6B), C01M(H9AA,HO), C01N(H0BA,HP), C01O(H1BA,HQ),
 C01R(H3BA,HT), C01T(H5BA,HW), C01U(H6BA,HX), C01W(H8BA,H1CA), C01X(H9BA,H2CA),
 C021(H02D,H02E), C022(H02F,H02G), C2(H2A,H2B), C3(H3CG,H3CF), C3(H3AC,H3AB),
 C3(H3BD,H3BE)
5.b Idealised Me refined as rotating group:
 C00W(H00C,H00D,H00E), C010(H01A,H01B,H01C), C011(H01D,H01E,H01F), C012(H01G,
 H01H,H01I), C014(H01L,H01M,H01N), C015(H01O,H01P,H01Q), C017(H01T,H01U,H01V),
 C018(H01W,H01X,H01Y), C01E(H2AA,HD,HE), C01G(H4AA,HG,HH), C01I(H6AA,HJ,HK),
 C01K(H8AA,HM,HN), C1AA(H1AB,H1AC,H1AD), C01Q(H2BA,HR,HS), C01S(H4BA,HU,HV),
 C01V(H7BA,HY,HZ), C8(H8A,H8B,H8C), C01Z(H0CA,H3CA,H4CA), C020(H02A,H02B,H02C),
 C023(H02H,H02I,H02J), C025(H02M,H02N,H02O), C026(H02P,H02Q,H02R), C027(H02S,
 H02T,H02U), C029(H02V,H02W,H02X), C02A(H02Y,H5CA,H6CA), C0AA(H0AB,H0AC,H0AD),
 C2A(H2AB,H2AC,H2AD), C4(H4A,H4B,H4C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 -0.08506(3) 0.25322(2) 0.10866(2) 0.01301(6) Uani 1 1 d . . . . .
Fe1 Fe 0.42241(3) 0.24805(2) 0.60025(2) 0.01465(6) Uani 1 1 d . . . . .
K1 K 0.71026(4) 0.26284(2) 0.89559(2) 0.01470(8) Uani 1 1 d . . . . .
K2 K 0.15230(4) 0.23109(2) 0.39377(2) 0.01653(9) Uani 1 1 d . . . . .
Si6 Si -0.21943(6) 0.11250(3) 0.13744(2) 0.01451(11) Uani 1 1 d . . . . .
Si3 Si 0.60897(6) 0.38797(3) 0.64011(2) 0.01564(11) Uani 1 1 d . . . . .
Si5 Si 0.10943(6) 0.13185(2) 0.11740(2) 0.01416(11) Uani 1 1 d . . . . .
Si8 Si 0.00757(6) 0.34475(3) 0.22360(2) 0.01650(11) Uani 1 1 d . . . . .
Si4 Si 0.27286(6) 0.38112(3) 0.63714(2) 0.01699(11) Uani 1 1 d . . . . .
Si2 Si 0.41708(6) 0.16317(3) 0.70722(2) 0.02059(12) Uani 1 1 d . . . . .
Si1 Si 0.63294(6) 0.13379(3) 0.62541(2) 0.02120(12) Uani 1 1 d . . . . .
Si7 Si -0.27066(6) 0.36834(3) 0.14902(2) 0.01963(12) Uani 1 1 d . . . . .
O00D O 0.83086(15) 0.36216(6) 0.83463(6) 0.0202(3) Uani 1 1 d . . . . .
O00E O 0.55152(14) 0.15067(6) 0.93276(5) 0.0191(3) Uani 1 1 d . . . . .
O00F O 0.81022(14) 0.13337(6) 0.88167(5) 0.0180(3) Uani 1 1 d . . . . .
O00G O 0.32067(14) 0.36198(7) 0.40270(6) 0.0206(3) Uani 1 1 d . . . . .
O00H O 0.23046(14) 0.12703(7) 0.32111(6) 0.0207(3) Uani 1 1 d . . . . .
O00I O 0.98342(14) 0.24980(6) 0.85431(5) 0.0183(3) Uani 1 1 d . . . . .
O00J O 0.05133(15) 0.34355(7) 0.44627(6) 0.0223(3) Uani 1 1 d . . . . .
O00K O 0.43270(14) 0.24413(7) 0.35652(5) 0.0200(3) Uani 1 1 d . . . . .
O00L O 0.40832(14) 0.26475(7) 0.91378(6) 0.0221(3) Uani 1 1 d . . . . .
O00M O -0.03714(15) 0.10802(7) 0.36813(6) 0.0246(3) Uani 1 1 d . . . . .
O00N O -0.15320(15) 0.22729(8) 0.40737(6) 0.0257(3) Uani 1 1 d . . . . .
N2 N 0.43282(17) 0.34600(8) 0.62968(6) 0.0163(3) Uani 1 1 d . . . . .
N4 N -0.12582(16) 0.32370(7) 0.16669(6) 0.0135(3) Uani 1 1 d . . . . .
O00Q O 0.57501(16) 0.38345(7) 0.88425(6) 0.0261(3) Uani 1 1 d . . . . .
N1 N 0.49528(17) 0.17716(7) 0.64759(6) 0.0153(3) Uani 1 1 d . . . . .
N3 N -0.05739(17) 0.15891(7) 0.12782(6) 0.0145(3) Uani 1 1 d . . . . .
C5 C -0.0755(2) 0.26789(10) 0.02313(8) 0.0227(4) Uani 1 1 d . . . . .
H5A H -0.004033 0.238124 0.009378 0.027 Uiso 1 1 calc R . . . .
H5B H -0.174616 0.250699 0.002139 0.027 Uiso 1 1 calc R . . . .
C1 C 0.3381(2) 0.21953(10) 0.51524(8) 0.0240(4) Uani 1 1 d . . . . .
H1A H 0.245385 0.240894 0.506781 0.029 Uiso 1 1 calc R . . . .
H1B H 0.410711 0.239276 0.491598 0.029 Uiso 1 1 calc R . . . .
C00V C 0.7570(2) 0.08934(10) 0.92117(9) 0.0231(4) Uani 1 1 d . . . . .
H00A H 0.799568 0.107557 0.960203 0.028 Uiso 1 1 calc R . . . .
H00B H 0.787571 0.043199 0.913727 0.028 Uiso 1 1 calc R . . . .
C00W C 0.1034(2) 0.08263(10) 0.04631(8) 0.0233(4) Uani 1 1 d . . . . .
H00C H 0.028099 0.042703 0.042841 0.035 Uiso 1 1 calc GR . . . .
H00D H 0.201130 0.067460 0.042685 0.035 Uiso 1 1 calc GR . . . .
H00E H 0.077958 0.112076 0.016353 0.035 Uiso 1 1 calc GR . . . .
C00X C 0.1304(2) 0.40980(10) 0.44640(9) 0.0263(5) Uani 1 1 d . . . . .
H00F H 0.108779 0.440387 0.478504 0.032 Uiso 1 1 calc R . . . .
H00G H 0.099621 0.429839 0.410791 0.032 Uiso 1 1 calc R . . . .
C00Y C 0.3956(2) 0.14966(11) 0.93484(9) 0.0252(5) Uani 1 1 d . . . . .
H00H H 0.362809 0.116782 0.961263 0.030 Uiso 1 1 calc R . . . .
H00I H 0.339983 0.135317 0.896834 0.030 Uiso 1 1 calc R . . . .
C00Z C 0.9680(2) 0.13846(10) 0.88487(8) 0.0212(4) Uani 1 1 d . . . . .
H00J H 0.999872 0.092396 0.878564 0.025 Uiso 1 1 calc R . . . .
H00K H 1.014430 0.159046 0.922841 0.025 Uiso 1 1 calc R . . . .
C010 C 0.7431(2) 0.34212(10) 0.68424(8) 0.0228(4) Uani 1 1 d . . . . .
H01A H 0.716378 0.342141 0.722736 0.034 Uiso 1 1 calc GR . . . .
H01B H 0.844187 0.365361 0.685476 0.034 Uiso 1 1 calc GR . . . .
H01C H 0.739030 0.294871 0.667605 0.034 Uiso 1 1 calc GR . . . .
C011 C 0.1883(2) 0.38199(10) 0.20273(8) 0.0217(4) Uani 1 1 d . . . . .
H01D H 0.225880 0.348140 0.177561 0.033 Uiso 1 1 calc GR . . . .
H01E H 0.260825 0.394564 0.236672 0.033 Uiso 1 1 calc GR . . . .
H01F H 0.172825 0.422787 0.183008 0.033 Uiso 1 1 calc GR . . . .
C012 C 0.1826(2) 0.07655(10) 0.17233(8) 0.0213(4) Uani 1 1 d . . . . .
H01G H 0.181461 0.099436 0.210169 0.032 Uiso 1 1 calc GR . . . .
H01H H 0.284841 0.068820 0.167233 0.032 Uiso 1 1 calc GR . . . .
H01I H 0.119595 0.032564 0.168226 0.032 Uiso 1 1 calc GR . . . .
C013 C 0.2932(2) 0.40234(10) 0.45189(9) 0.0252(5) Uani 1 1 d . . . . .
H01J H 0.352126 0.447890 0.455014 0.030 Uiso 1 1 calc R . . . .
H01K H 0.322610 0.379702 0.486315 0.030 Uiso 1 1 calc R . . . .
C014 C -0.3073(2) 0.15318(11) 0.19654(9) 0.0269(5) Uani 1 1 d . . . . .
H01L H -0.238115 0.157264 0.231701 0.040 Uiso 1 1 calc GR . . . .
H01M H -0.399180 0.124816 0.201242 0.040 Uiso 1 1 calc GR . . . .
H01N H -0.330449 0.198731 0.187603 0.040 Uiso 1 1 calc GR . . . .
C015 C 0.6844(2) 0.39676(10) 0.57080(8) 0.0238(4) Uani 1 1 d . . . . .
H01O H 0.689668 0.351232 0.552127 0.036 Uiso 1 1 calc GR . . . .
H01P H 0.784274 0.422190 0.577774 0.036 Uiso 1 1 calc GR . . . .
H01Q H 0.618565 0.421427 0.546423 0.036 Uiso 1 1 calc GR . . . .
C016 C 0.9852(2) 0.36393(10) 0.82947(9) 0.0236(4) Uani 1 1 d . . . . .
H01R H 1.045306 0.380556 0.866239 0.028 Uiso 1 1 calc R . . . .
H01S H 1.012032 0.395400 0.801143 0.028 Uiso 1 1 calc R . . . .
C017 C -0.3626(2) 0.10256(11) 0.07301(9) 0.0271(5) Uani 1 1 d . . . . .
H01T H -0.371776 0.147316 0.058825 0.041 Uiso 1 1 calc GR . . . .
H01U H -0.458891 0.083580 0.082940 0.041 Uiso 1 1 calc GR . . . .
H01V H -0.331951 0.071598 0.043627 0.041 Uiso 1 1 calc GR . . . .
C018 C 0.1048(2) 0.32573(11) 0.59920(9) 0.0251(5) Uani 1 1 d . . . . .
H01W H 0.109920 0.322600 0.558378 0.038 Uiso 1 1 calc GR . . . .
H01X H 0.014702 0.345719 0.607113 0.038 Uiso 1 1 calc GR . . . .
H01Y H 0.102034 0.279897 0.612284 0.038 Uiso 1 1 calc GR . . . .
C019 C 0.3661(2) 0.22004(11) 0.95455(8) 0.0245(5) Uani 1 1 d . . . . .
H01Z H 0.259085 0.220490 0.958236 0.029 Uiso 1 1 calc R . . . .
H H 0.424475 0.235080 0.991962 0.029 Uiso 1 1 calc R . . . .
C7 C 0.1179(2) 0.37140(11) 0.03544(9) 0.0263(5) Uani 1 1 d . . . . .
H7A H 0.192439 0.339761 0.028539 0.032 Uiso 1 1 calc R . . . .
H7B H 0.113597 0.376735 0.076723 0.032 Uiso 1 1 calc R . . . .
C01B C 0.4951(2) 0.31219(10) 0.35109(9) 0.0241(4) Uani 1 1 d . . . . .
H01 H 0.444285 0.329312 0.316986 0.029 Uiso 1 1 calc R . . . .
HA H 0.602265 0.313110 0.347148 0.029 Uiso 1 1 calc R . . . .
C01C C 1.0160(2) 0.29311(10) 0.81128(8) 0.0230(4) Uani 1 1 d . . . . .
H0AA H 0.953415 0.275914 0.775144 0.028 Uiso 1 1 calc R . . . .
HB H 1.121865 0.293436 0.805424 0.028 Uiso 1 1 calc R . . . .
C01D C -0.0053(2) 0.06399(11) 0.32226(9) 0.0288(5) Uani 1 1 d . . . . .
H1AA H -0.040032 0.081483 0.285903 0.035 Uiso 1 1 calc R . . . .
HC H -0.057837 0.017610 0.323018 0.035 Uiso 1 1 calc R . . . .
C01E C -0.1984(2) 0.02228(10) 0.15377(9) 0.0232(4) Uani 1 1 d . . . . .
H2AA H -0.159620 -0.001972 0.122373 0.035 Uiso 1 1 calc GR . . . .
HD H -0.295628 -0.001092 0.158906 0.035 Uiso 1 1 calc GR . . . .
HE H -0.129112 0.022867 0.188543 0.035 Uiso 1 1 calc GR . . . .
C01F C 0.4757(2) 0.35633(10) 0.40278(9) 0.0239(4) Uani 1 1 d . . . . .
H3AA H 0.514919 0.335842 0.437153 0.029 Uiso 1 1 calc R . . . .
HF H 0.531283 0.402219 0.402771 0.029 Uiso 1 1 calc R . . . .
C01G C 0.2414(2) 0.39642(12) 0.71323(9) 0.0292(5) Uani 1 1 d . . . . .
H4AA H 0.239288 0.353175 0.730707 0.044 Uiso 1 1 calc GR . . . .
HG H 0.146164 0.414859 0.715051 0.044 Uiso 1 1 calc GR . . . .
HH H 0.322247 0.429211 0.733581 0.044 Uiso 1 1 calc GR . . . .
C01H C 1.0159(2) 0.18220(10) 0.84054(8) 0.0204(4) Uani 1 1 d . . . . .
H5AA H 1.124074 0.182176 0.839089 0.024 Uiso 1 1 calc R . . . .
HI H 0.962289 0.163992 0.802962 0.024 Uiso 1 1 calc R . . . .
C01I C 0.2643(2) 0.46722(11) 0.60874(9) 0.0288(5) Uani 1 1 d . . . . .
H6AA H 0.319041 0.502893 0.636652 0.043 Uiso 1 1 calc GR . . . .
HJ H 0.160136 0.475976 0.601312 0.043 Uiso 1 1 calc GR . . . .
HK H 0.309157 0.467511 0.573496 0.043 Uiso 1 1 calc GR . . . .
C01J C 0.4490(2) 0.19778(11) 0.30923(9) 0.0251(5) Uani 1 1 d . . . . .
H7AA H 0.555549 0.198404 0.304394 0.030 Uiso 1 1 calc R . . . .
HL H 0.395087 0.211448 0.274220 0.030 Uiso 1 1 calc R . . . .
C01K C 0.0494(2) 0.26858(12) 0.26247(9) 0.0339(5) Uani 1 1 d . . . . .
H8AA H -0.033372 0.254946 0.283383 0.051 Uiso 1 1 calc GR . . . .
HM H 0.140943 0.280503 0.289041 0.051 Uiso 1 1 calc GR . . . .
HN H 0.062523 0.230576 0.235267 0.051 Uiso 1 1 calc GR . . . .
C6 C -0.0329(2) 0.33932(10) 0.00599(8) 0.0260(5) Uani 1 1 d . . . . .
H6A H -0.031468 0.336630 -0.035470 0.031 Uiso 1 1 calc R . . . .
H6B H -0.109385 0.368931 0.015244 0.031 Uiso 1 1 calc R . . . .
C01M C 0.5908(2) 0.08527(10) 0.91495(9) 0.0236(4) Uani 1 1 d . . . . .
H9AA H 0.548727 0.071878 0.874966 0.028 Uiso 1 1 calc R . . . .
HO H 0.550339 0.050520 0.938428 0.028 Uiso 1 1 calc R . . . .
C01N C 0.1593(2) 0.06098(10) 0.32741(9) 0.0258(5) Uani 1 1 d . . . . .
H0BA H 0.195291 0.046550 0.364849 0.031 Uiso 1 1 calc R . . . .
HP H 0.182636 0.027333 0.297769 0.031 Uiso 1 1 calc R . . . .
C01O C -0.1051(2) 0.34485(11) 0.44328(9) 0.0288(5) Uani 1 1 d . . . . .
H1BA H -0.145877 0.357169 0.405654 0.035 Uiso 1 1 calc R . . . .
HQ H -0.127549 0.379291 0.472483 0.035 Uiso 1 1 calc R . . . .
C1AA C 0.2599(2) 0.20500(10) 0.12052(10) 0.0289(5) Uani 1 1 d . . . . .
H1AB H 0.230778 0.236061 0.092284 0.043 Uiso 1 1 calc GR . . . .
H1AC H 0.352665 0.187461 0.112556 0.043 Uiso 1 1 calc GR . . . .
H1AD H 0.275075 0.229741 0.158343 0.043 Uiso 1 1 calc GR . . . .
C01Q C -0.3945(2) 0.32607(12) 0.08460(9) 0.0316(5) Uani 1 1 d . . . . .
H2BA H -0.338850 0.325953 0.051970 0.047 Uiso 1 1 calc GR . . . .
HR H -0.480712 0.351270 0.077201 0.047 Uiso 1 1 calc GR . . . .
HS H -0.428497 0.278895 0.090970 0.047 Uiso 1 1 calc GR . . . .
C01R C 0.3864(2) 0.12762(10) 0.32009(9) 0.0251(5) Uani 1 1 d . . . . .
H3BA H 0.405520 0.093637 0.289882 0.030 Uiso 1 1 calc R . . . .
HT H 0.434372 0.115576 0.356783 0.030 Uiso 1 1 calc R . . . .
C01S C 0.6256(2) 0.47697(10) 0.67687(9) 0.0277(5) Uani 1 1 d . . . . .
H4BA H 0.579285 0.507175 0.651194 0.042 Uiso 1 1 calc GR . . . .
HU H 0.730997 0.494076 0.687730 0.042 Uiso 1 1 calc GR . . . .
HV H 0.575102 0.475958 0.710799 0.042 Uiso 1 1 calc GR . . . .
C01T C 0.7888(3) 0.42865(10) 0.84511(10) 0.0330(5) Uani 1 1 d . . . . .
H5BA H 0.823893 0.458456 0.816871 0.040 Uiso 1 1 calc R . . . .
HW H 0.834541 0.448963 0.883253 0.040 Uiso 1 1 calc R . . . .
C01U C -0.2169(2) 0.16024(12) 0.41546(10) 0.0339(5) Uani 1 1 d . . . . .
H6BA H -0.324869 0.159994 0.417556 0.041 Uiso 1 1 calc R . . . .
HX H -0.169653 0.145921 0.451417 0.041 Uiso 1 1 calc R . . . .
C01V C 0.7897(2) 0.12947(11) 0.68336(10) 0.0310(5) Uani 1 1 d . . . . .
H7BA H 0.834556 0.175894 0.697559 0.047 Uiso 1 1 calc GR . . . .
HY H 0.865108 0.103824 0.668446 0.047 Uiso 1 1 calc GR . . . .
HZ H 0.751016 0.106429 0.714293 0.047 Uiso 1 1 calc GR . . . .
C01W C -0.1929(2) 0.11160(13) 0.36685(10) 0.0376(6) Uani 1 1 d . . . . .
H8BA H -0.244986 0.065706 0.369941 0.045 Uiso 1 1 calc R . . . .
H1CA H -0.233542 0.127764 0.330645 0.045 Uiso 1 1 calc R . . . .
C01X C 0.3717(2) 0.33211(11) 0.92635(9) 0.0299(5) Uani 1 1 d . . . . .
H9BA H 0.424310 0.351648 0.963752 0.036 Uiso 1 1 calc R . . . .
H2CA H 0.263209 0.330964 0.927585 0.036 Uiso 1 1 calc R . . . .
C8 C 0.1704(3) 0.44073(11) 0.01661(10) 0.0359(5) Uani 1 1 d . . . . .
H8A H 0.175081 0.436171 -0.024241 0.054 Uiso 1 1 calc GR . . . .
H8B H 0.269530 0.457345 0.036697 0.054 Uiso 1 1 calc GR . . . .
H8C H 0.100486 0.473309 0.025255 0.054 Uiso 1 1 calc GR . . . .
C01Z C 0.2198(3) 0.18265(15) 0.70032(10) 0.0428(6) Uani 1 1 d . . . . .
H0CA H 0.217208 0.231510 0.696311 0.064 Uiso 1 1 calc GR . . . .
H3CA H 0.175647 0.170785 0.734166 0.064 Uiso 1 1 calc GR . . . .
H4CA H 0.163151 0.155885 0.666866 0.064 Uiso 1 1 calc GR . . . .
C020 C 0.5670(3) 0.04323(11) 0.59546(10) 0.0432(7) Uani 1 1 d . . . . .
H02A H 0.533423 0.016705 0.625426 0.065 Uiso 1 1 calc GR . . . .
H02B H 0.649015 0.022785 0.580190 0.065 Uiso 1 1 calc GR . . . .
H02C H 0.484278 0.042994 0.565140 0.065 Uiso 1 1 calc GR . . . .
C021 C 0.6231(3) 0.42325(11) 0.84125(10) 0.0340(5) Uani 1 1 d . . . . .
H02D H 0.591115 0.469471 0.846102 0.041 Uiso 1 1 calc R . . . .
H02E H 0.577647 0.401399 0.803538 0.041 Uiso 1 1 calc R . . . .
C022 C -0.1738(2) 0.27524(11) 0.45291(9) 0.0277(5) Uani 1 1 d . . . . .
H02F H -0.126721 0.261551 0.489148 0.033 Uiso 1 1 calc R . . . .
H02G H -0.281457 0.275929 0.455152 0.033 Uiso 1 1 calc R . . . .
C023 C -0.0405(3) 0.40882(14) 0.27884(10) 0.0437(7) Uani 1 1 d . . . . .
H02H H -0.062445 0.450545 0.261516 0.066 Uiso 1 1 calc GR . . . .
H02I H 0.043775 0.419779 0.308921 0.066 Uiso 1 1 calc GR . . . .
H02J H -0.128061 0.389572 0.294909 0.066 Uiso 1 1 calc GR . . . .
C024 C 0.4174(3) 0.37510(13) 0.88130(11) 0.0345(6) Uani 1 1 d . . . . .
C025 C 0.7206(3) 0.17643(13) 0.56841(10) 0.0386(6) Uani 1 1 d . . . . .
H02M H 0.644216 0.179525 0.536443 0.058 Uiso 1 1 calc GR . . . .
H02N H 0.796942 0.149602 0.555697 0.058 Uiso 1 1 calc GR . . . .
H02O H 0.766560 0.222492 0.583267 0.058 Uiso 1 1 calc GR . . . .
C026 C 0.5186(3) 0.21587(14) 0.77151(9) 0.0418(6) Uani 1 1 d . . . . .
H02P H 0.621569 0.205168 0.777577 0.063 Uiso 1 1 calc GR . . . .
H02Q H 0.469170 0.205556 0.804568 0.063 Uiso 1 1 calc GR . . . .
H02R H 0.518149 0.264503 0.766090 0.063 Uiso 1 1 calc GR . . . .
C027 C -0.2066(3) 0.45695(12) 0.13177(13) 0.0508(7) Uani 1 1 d . . . . .
H02S H -0.159498 0.484550 0.166448 0.076 Uiso 1 1 calc GR . . . .
H02T H -0.292313 0.478054 0.115288 0.076 Uiso 1 1 calc GR . . . .
H02U H -0.134505 0.454469 0.104589 0.076 Uiso 1 1 calc GR . . . .
C2 C 0.3037(3) 0.14315(11) 0.49670(9) 0.0394(6) Uani 1 1 d . . . . .
H2A H 0.254155 0.138005 0.457140 0.047 Uiso 1 1 calc R . . . .
H2B H 0.399702 0.123979 0.496438 0.047 Uiso 1 1 calc R . . . .
C029 C -0.3960(3) 0.37666(15) 0.20522(11) 0.0474(7) Uani 1 1 d . . . . .
H02V H -0.429826 0.331148 0.215609 0.071 Uiso 1 1 calc GR . . . .
H02W H -0.482282 0.398826 0.190835 0.071 Uiso 1 1 calc GR . . . .
H02X H -0.341337 0.404359 0.238604 0.071 Uiso 1 1 calc GR . . . .
C02A C 0.4104(3) 0.07210(13) 0.72565(11) 0.0484(7) Uani 1 1 d . . . . .
H02Y H 0.352846 0.041693 0.694400 0.073 Uiso 1 1 calc GR . . . .
H5CA H 0.362909 0.067629 0.760056 0.073 Uiso 1 1 calc GR . . . .
H6CA H 0.511882 0.059578 0.732100 0.073 Uiso 1 1 calc GR . . . .
C3 C 0.2108(5) 0.1007(2) 0.52990(15) 0.0855(12) Uani 1 1 d . U . . .
H3CG H 0.114381 0.119428 0.530362 0.103 Uiso 0.25 1 calc R . P A 3
H3CF H 0.260319 0.104889 0.569434 0.103 Uiso 0.25 1 calc R . P A 3
H3AC H 0.197901 0.052641 0.513062 0.103 Uiso 0.5 1 calc R . P B 1
H3AB H 0.261698 0.102101 0.569053 0.103 Uiso 0.5 1 calc R . P B 1
H3BD H 0.284513 0.077741 0.553154 0.103 Uiso 0.25 1 calc R . P C 2
H3BE H 0.177113 0.134761 0.556691 0.103 Uiso 0.25 1 calc R . P C 2
C0AA C 0.0898(8) 0.1205(3) 0.5310(3) 0.0614(18) Uani 0.5 1 d . U P D 1
H0AB H 0.033769 0.093977 0.555992 0.092 Uiso 0.5 1 calc GR . P D 1
H0AC H 0.035201 0.114705 0.492688 0.092 Uiso 0.5 1 calc GR . P D 1
H0AD H 0.102641 0.169028 0.545167 0.092 Uiso 0.5 1 calc GR . P D 1
C2A C 0.0849(9) 0.0495(4) 0.5176(4) 0.0251(19) Uani 0.25 1 d . U P D 2
H2AB H 0.014212 0.057103 0.544640 0.038 Uiso 0.25 1 calc GR . P D 2
H2AC H 0.117993 0.004135 0.520706 0.038 Uiso 0.25 1 calc GR . P D 2
H2AD H 0.036371 0.052066 0.479101 0.038 Uiso 0.25 1 calc GR . P D 2
C4 C 0.1781(16) 0.0214(6) 0.5080(5) 0.068(4) Uani 0.25 1 d . U P D 3
H4A H 0.096284 0.000063 0.526093 0.102 Uiso 0.25 1 calc GR . P D 3
H4B H 0.267621 -0.001022 0.517566 0.102 Uiso 0.25 1 calc GR . P D 3
H4C H 0.150405 0.016341 0.466834 0.102 Uiso 0.25 1 calc GR . P D 3
H02K H 0.373(3) 0.3537(12) 0.8425(10) 0.034(6) Uiso 1 1 d . . . . .
H02L H 0.382(3) 0.4197(13) 0.8864(10) 0.041(7) Uiso 1 1 d . . . . .


_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 N4 1.9813(14) . ?
Fe2 N3 1.9883(15) . ?
Fe2 C5 2.0987(19) . ?
Fe1 N2 1.9937(15) . ?
Fe1 N1 1.9882(15) . ?
Fe1 C1 2.0942(19) . ?
K1 O00D 2.7504(13) . ?
K1 O00E 2.7809(13) . ?
K1 O00F 2.8132(13) . ?
K1 O00I 2.8142(13) . ?
K1 O00L 2.8396(14) . ?
K1 O00Q 2.8134(14) . ?
K2 O00G 2.8409(14) . ?
K2 O00H 2.7907(13) . ?
K2 O00J 2.7610(13) . ?
K2 O00K 2.7979(13) . ?
K2 O00M 2.8066(14) . ?
K2 O00N 2.8343(14) . ?
Si6 N3 1.7027(15) . ?
Si6 C014 1.874(2) . ?
Si6 C017 1.878(2) . ?
Si6 C01E 1.8791(19) . ?
Si3 N2 1.7063(16) . ?
Si3 C010 1.872(2) . ?
Si3 C015 1.882(2) . ?
Si3 C01S 1.884(2) . ?
Si5 N3 1.7029(15) . ?
Si5 C00W 1.8812(19) . ?
Si5 C012 1.8805(19) . ?
Si5 C1AA 1.873(2) . ?
Si8 N4 1.7040(15) . ?
Si8 C011 1.871(2) . ?
Si8 C01K 1.880(2) . ?
Si8 C023 1.878(2) . ?
Si4 N2 1.7013(16) . ?
Si4 C018 1.874(2) . ?
Si4 C01G 1.881(2) . ?
Si4 C01I 1.887(2) . ?
Si2 N1 1.6977(16) . ?
Si2 C01Z 1.868(2) . ?
Si2 C026 1.870(2) . ?
Si2 C02A 1.883(2) . ?
Si1 N1 1.7041(16) . ?
Si1 C01V 1.880(2) . ?
Si1 C020 1.880(2) . ?
Si1 C025 1.873(2) . ?
Si7 N4 1.6941(15) . ?
Si7 C01Q 1.875(2) . ?
Si7 C027 1.879(2) . ?
Si7 C029 1.873(2) . ?
O00D C016 1.423(2) . ?
O00D C01T 1.418(2) . ?
O00E C00Y 1.425(2) . ?
O00E C01M 1.423(2) . ?
O00F C00V 1.427(2) . ?
O00F C00Z 1.422(2) . ?
O00G C013 1.430(2) . ?
O00G C01F 1.428(2) . ?
O00H C01N 1.421(2) . ?
O00H C01R 1.422(2) . ?
O00I C01C 1.428(2) . ?
O00I C01H 1.420(2) . ?
O00J C00X 1.425(2) . ?
O00J C01O 1.421(2) . ?
O00K C01B 1.425(2) . ?
O00K C01J 1.429(2) . ?
O00L C019 1.426(2) . ?
O00L C01X 1.424(2) . ?
O00M C01D 1.422(2) . ?
O00M C01W 1.425(3) . ?
O00N C01U 1.426(3) . ?
O00N C022 1.428(2) . ?
O00Q C021 1.425(3) . ?
O00Q C024 1.420(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.525(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.526(3) . ?
C00V H00A 0.9900 . ?
C00V H00B 0.9900 . ?
C00V C01M 1.496(3) . ?
C00W H00C 0.9800 . ?
C00W H00D 0.9800 . ?
C00W H00E 0.9800 . ?
C00X H00F 0.9900 . ?
C00X H00G 0.9900 . ?
C00X C013 1.497(3) . ?
C00Y H00H 0.9900 . ?
C00Y H00I 0.9900 . ?
C00Y C019 1.494(3) . ?
C00Z H00J 0.9900 . ?
C00Z H00K 0.9900 . ?
C00Z C01H 1.496(3) . ?
C010 H01A 0.9800 . ?
C010 H01B 0.9800 . ?
C010 H01C 0.9800 . ?
C011 H01D 0.9800 . ?
C011 H01E 0.9800 . ?
C011 H01F 0.9800 . ?
C012 H01G 0.9800 . ?
C012 H01H 0.9800 . ?
C012 H01I 0.9800 . ?
C013 H01J 0.9900 . ?
C013 H01K 0.9900 . ?
C014 H01L 0.9800 . ?
C014 H01M 0.9800 . ?
C014 H01N 0.9800 . ?
C015 H01O 0.9800 . ?
C015 H01P 0.9800 . ?
C015 H01Q 0.9800 . ?
C016 H01R 0.9900 . ?
C016 H01S 0.9900 . ?
C016 C01C 1.497(3) . ?
C017 H01T 0.9800 . ?
C017 H01U 0.9800 . ?
C017 H01V 0.9800 . ?
C018 H01W 0.9800 . ?
C018 H01X 0.9800 . ?
C018 H01Y 0.9800 . ?
C019 H01Z 0.9900 . ?
C019 H 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C6 1.514(3) . ?
C7 C8 1.523(3) . ?
C01B H01 0.9900 . ?
C01B HA 0.9900 . ?
C01B C01F 1.494(3) . ?
C01C H0AA 0.9900 . ?
C01C HB 0.9900 . ?
C01D H1AA 0.9900 . ?
C01D HC 0.9900 . ?
C01D C01N 1.497(3) . ?
C01E H2AA 0.9800 . ?
C01E HD 0.9800 . ?
C01E HE 0.9800 . ?
C01F H3AA 0.9900 . ?
C01F HF 0.9900 . ?
C01G H4AA 0.9800 . ?
C01G HG 0.9800 . ?
C01G HH 0.9800 . ?
C01H H5AA 0.9900 . ?
C01H HI 0.9900 . ?
C01I H6AA 0.9800 . ?
C01I HJ 0.9800 . ?
C01I HK 0.9800 . ?
C01J H7AA 0.9900 . ?
C01J HL 0.9900 . ?
C01J C01R 1.496(3) . ?
C01K H8AA 0.9800 . ?
C01K HM 0.9800 . ?
C01K HN 0.9800 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C01M H9AA 0.9900 . ?
C01M HO 0.9900 . ?
C01N H0BA 0.9900 . ?
C01N HP 0.9900 . ?
C01O H1BA 0.9900 . ?
C01O HQ 0.9900 . ?
C01O C022 1.496(3) . ?
C1AA H1AB 0.9800 . ?
C1AA H1AC 0.9800 . ?
C1AA H1AD 0.9800 . ?
C01Q H2BA 0.9800 . ?
C01Q HR 0.9800 . ?
C01Q HS 0.9800 . ?
C01R H3BA 0.9900 . ?
C01R HT 0.9900 . ?
C01S H4BA 0.9800 . ?
C01S HU 0.9800 . ?
C01S HV 0.9800 . ?
C01T H5BA 0.9900 . ?
C01T HW 0.9900 . ?
C01T C021 1.493(3) . ?
C01U H6BA 0.9900 . ?
C01U HX 0.9900 . ?
C01U C01W 1.500(3) . ?
C01V H7BA 0.9800 . ?
C01V HY 0.9800 . ?
C01V HZ 0.9800 . ?
C01W H8BA 0.9900 . ?
C01W H1CA 0.9900 . ?
C01X H9BA 0.9900 . ?
C01X H2CA 0.9900 . ?
C01X C024 1.495(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C01Z H0CA 0.9800 . ?
C01Z H3CA 0.9800 . ?
C01Z H4CA 0.9800 . ?
C020 H02A 0.9800 . ?
C020 H02B 0.9800 . ?
C020 H02C 0.9800 . ?
C021 H02D 0.9900 . ?
C021 H02E 0.9900 . ?
C022 H02F 0.9900 . ?
C022 H02G 0.9900 . ?
C023 H02H 0.9800 . ?
C023 H02I 0.9800 . ?
C023 H02J 0.9800 . ?
C024 H02K 1.01(2) . ?
C024 H02L 0.97(2) . ?
C025 H02M 0.9800 . ?
C025 H02N 0.9800 . ?
C025 H02O 0.9800 . ?
C026 H02P 0.9800 . ?
C026 H02Q 0.9800 . ?
C026 H02R 0.9800 . ?
C027 H02S 0.9800 . ?
C027 H02T 0.9800 . ?
C027 H02U 0.9800 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.472(4) . ?
C029 H02V 0.9800 . ?
C029 H02W 0.9800 . ?
C029 H02X 0.9800 . ?
C02A H02Y 0.9800 . ?
C02A H5CA 0.9800 . ?
C02A H6CA 0.9800 . ?
C3 H3CG 0.9900 . ?
C3 H3CF 0.9900 . ?
C3 H3AC 0.9900 . ?
C3 H3AB 0.9900 . ?
C3 H3BD 0.9900 . ?
C3 H3BE 0.9900 . ?
C3 C0AA 1.211(7) . ?
C3 C2A 1.432(9) . ?
C3 C4 1.597(12) . ?
C0AA H0AB 0.9800 . ?
C0AA H0AC 0.9800 . ?
C0AA H0AD 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 0.9800 . ?
C2A H2AD 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 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
N4 Fe2 N3 121.00(6) . . ?
N4 Fe2 C5 124.87(7) . . ?
N3 Fe2 C5 114.09(7) . . ?
N2 Fe1 C1 118.52(7) . . ?
N1 Fe1 N2 122.65(6) . . ?
N1 Fe1 C1 118.79(7) . . ?
O00D K1 O00E 166.58(4) . . ?
O00D K1 O00F 116.61(4) . . ?
O00D K1 O00I 60.01(4) . . ?
O00D K1 O00L 117.58(4) . . ?
O00D K1 O00Q 60.29(4) . . ?
O00E K1 O00F 60.57(4) . . ?
O00E K1 O00I 120.33(4) . . ?
O00E K1 O00L 58.88(4) . . ?
O00E K1 O00Q 119.02(4) . . ?
O00F K1 O00I 60.03(4) . . ?
O00F K1 O00L 116.52(4) . . ?
O00F K1 O00Q 166.72(4) . . ?
O00I K1 O00L 167.91(4) . . ?
O00Q K1 O00I 120.00(4) . . ?
O00Q K1 O00L 60.32(4) . . ?
O00H K2 O00G 118.28(4) . . ?
O00H K2 O00K 60.24(4) . . ?
O00H K2 O00M 60.20(4) . . ?
O00H K2 O00N 116.77(4) . . ?
O00J K2 O00G 59.46(4) . . ?
O00J K2 O00H 168.71(4) . . ?
O00J K2 O00K 119.69(4) . . ?
O00J K2 O00M 119.93(4) . . ?
O00J K2 O00N 60.46(4) . . ?
O00K K2 O00G 60.39(4) . . ?
O00K K2 O00M 120.09(4) . . ?
O00K K2 O00N 167.14(4) . . ?
O00M K2 O00G 170.54(4) . . ?
O00M K2 O00N 60.04(4) . . ?
O00N K2 O00G 117.11(4) . . ?
N3 Si6 C014 111.71(8) . . ?
N3 Si6 C017 112.94(9) . . ?
N3 Si6 C01E 114.08(8) . . ?
C014 Si6 C017 106.53(10) . . ?
C014 Si6 C01E 106.84(9) . . ?
C017 Si6 C01E 104.13(9) . . ?
N2 Si3 C010 112.60(8) . . ?
N2 Si3 C015 110.97(9) . . ?
N2 Si3 C01S 114.59(9) . . ?
C010 Si3 C015 106.49(9) . . ?
C010 Si3 C01S 105.26(10) . . ?
C015 Si3 C01S 106.37(10) . . ?
N3 Si5 C00W 112.62(8) . . ?
N3 Si5 C012 113.91(8) . . ?
N3 Si5 C1AA 112.03(8) . . ?
C012 Si5 C00W 107.18(9) . . ?
C1AA Si5 C00W 106.02(10) . . ?
C1AA Si5 C012 104.44(10) . . ?
N4 Si8 C011 112.09(8) . . ?
N4 Si8 C01K 112.27(9) . . ?
N4 Si8 C023 114.81(9) . . ?
C011 Si8 C01K 106.28(10) . . ?
C011 Si8 C023 105.73(10) . . ?
C023 Si8 C01K 104.97(12) . . ?
N2 Si4 C018 111.96(9) . . ?
N2 Si4 C01G 112.81(9) . . ?
N2 Si4 C01I 114.64(9) . . ?
C018 Si4 C01G 107.16(10) . . ?
C018 Si4 C01I 105.20(10) . . ?
C01G Si4 C01I 104.38(10) . . ?
N1 Si2 C01Z 111.49(9) . . ?
N1 Si2 C026 112.98(9) . . ?
N1 Si2 C02A 113.88(10) . . ?
C01Z Si2 C026 107.24(12) . . ?
C01Z Si2 C02A 105.51(13) . . ?
C026 Si2 C02A 105.17(12) . . ?
N1 Si1 C01V 112.84(9) . . ?
N1 Si1 C020 113.70(11) . . ?
N1 Si1 C025 111.35(9) . . ?
C01V Si1 C020 106.65(10) . . ?
C025 Si1 C01V 105.53(11) . . ?
C025 Si1 C020 106.18(12) . . ?
N4 Si7 C01Q 111.59(9) . . ?
N4 Si7 C027 111.98(10) . . ?
N4 Si7 C029 113.78(10) . . ?
C01Q Si7 C027 106.19(12) . . ?
C029 Si7 C01Q 105.18(11) . . ?
C029 Si7 C027 107.60(13) . . ?
C016 O00D K1 117.08(11) . . ?
C01T O00D K1 116.34(12) . . ?
C01T O00D C016 111.95(15) . . ?
C00Y O00E K1 119.89(11) . . ?
C01M O00E K1 116.33(11) . . ?
C01M O00E C00Y 112.28(14) . . ?
C00V O00F K1 111.45(10) . . ?
C00Z O00F K1 111.63(10) . . ?
C00Z O00F C00V 111.25(14) . . ?
C013 O00G K2 110.15(11) . . ?
C01F O00G K2 111.28(10) . . ?
C01F O00G C013 111.63(15) . . ?
C01N O00H K2 113.95(11) . . ?
C01N O00H C01R 112.45(15) . . ?
C01R O00H K2 114.35(11) . . ?
C01C O00I K1 115.13(11) . . ?
C01H O00I K1 116.59(10) . . ?
C01H O00I C01C 111.39(14) . . ?
C00X O00J K2 119.99(11) . . ?
C01O O00J K2 117.89(12) . . ?
C01O O00J C00X 112.72(15) . . ?
C01B O00K K2 115.76(11) . . ?
C01B O00K C01J 112.32(15) . . ?
C01J O00K K2 115.44(11) . . ?
C019 O00L K1 112.70(11) . . ?
C01X O00L K1 112.69(12) . . ?
C01X O00L C019 111.99(15) . . ?
C01D O00M K2 115.84(12) . . ?
C01D O00M C01W 111.90(15) . . ?
C01W O00M K2 117.19(13) . . ?
C01U O00N K2 111.85(12) . . ?
C01U O00N C022 110.75(15) . . ?
C022 O00N K2 110.82(11) . . ?
Si3 N2 Fe1 113.72(8) . . ?
Si4 N2 Fe1 119.65(8) . . ?
Si4 N2 Si3 126.45(9) . . ?
Si8 N4 Fe2 116.59(8) . . ?
Si7 N4 Fe2 116.79(8) . . ?
Si7 N4 Si8 125.36(9) . . ?
C021 O00Q K1 114.75(11) . . ?
C024 O00Q K1 115.02(12) . . ?
C024 O00Q C021 111.50(16) . . ?
Si2 N1 Fe1 118.47(8) . . ?
Si2 N1 Si1 123.95(9) . . ?
Si1 N1 Fe1 117.58(8) . . ?
Si6 N3 Fe2 112.86(8) . . ?
Si6 N3 Si5 129.41(9) . . ?
Si5 N3 Fe2 116.04(8) . . ?
Fe2 C5 K1 142.95(9) . 1_454 ?
Fe2 C5 H5A 107.3 . . ?
Fe2 C5 H5B 107.3 . . ?
K1 C5 H5A 95.3 1_454 . ?
K1 C5 H5B 36.5 1_454 . ?
H5A C5 H5B 106.9 . . ?
C6 C5 Fe2 119.92(13) . . ?
C6 C5 K1 78.49(10) . 1_454 ?
C6 C5 H5A 107.3 . . ?
C6 C5 H5B 107.3 . . ?
Fe1 C1 H1A 108.0 . . ?
Fe1 C1 H1B 108.0 . . ?
H1A C1 H1B 107.2 . . ?
C2 C1 Fe1 117.30(13) . . ?
C2 C1 H1A 108.0 . . ?
C2 C1 H1B 108.0 . . ?
O00F C00V H00A 110.0 . . ?
O00F C00V H00B 110.0 . . ?
O00F C00V C01M 108.54(15) . . ?
H00A C00V H00B 108.4 . . ?
C01M C00V H00A 110.0 . . ?
C01M C00V H00B 110.0 . . ?
Si5 C00W H00C 109.5 . . ?
Si5 C00W H00D 109.5 . . ?
Si5 C00W H00E 109.5 . . ?
H00C C00W H00D 109.5 . . ?
H00C C00W H00E 109.5 . . ?
H00D C00W H00E 109.5 . . ?
O00J C00X H00F 110.1 . . ?
O00J C00X H00G 110.1 . . ?
O00J C00X C013 107.87(16) . . ?
H00F C00X H00G 108.4 . . ?
C013 C00X H00F 110.1 . . ?
C013 C00X H00G 110.1 . . ?
O00E C00Y H00H 110.1 . . ?
O00E C00Y H00I 110.1 . . ?
O00E C00Y C019 108.21(16) . . ?
H00H C00Y H00I 108.4 . . ?
C019 C00Y H00H 110.1 . . ?
C019 C00Y H00I 110.1 . . ?
O00F C00Z H00J 110.0 . . ?
O00F C00Z H00K 110.0 . . ?
O00F C00Z C01H 108.63(15) . . ?
H00J C00Z H00K 108.3 . . ?
C01H C00Z H00J 110.0 . . ?
C01H C00Z H00K 110.0 . . ?
Si3 C010 H01A 109.5 . . ?
Si3 C010 H01B 109.5 . . ?
Si3 C010 H01C 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
Si8 C011 H01D 109.5 . . ?
Si8 C011 H01E 109.5 . . ?
Si8 C011 H01F 109.5 . . ?
H01D C011 H01E 109.5 . . ?
H01D C011 H01F 109.5 . . ?
H01E C011 H01F 109.5 . . ?
Si5 C012 H01G 109.5 . . ?
Si5 C012 H01H 109.5 . . ?
Si5 C012 H01I 109.5 . . ?
H01G C012 H01H 109.5 . . ?
H01G C012 H01I 109.5 . . ?
H01H C012 H01I 109.5 . . ?
O00G C013 C00X 108.09(16) . . ?
O00G C013 H01J 110.1 . . ?
O00G C013 H01K 110.1 . . ?
C00X C013 H01J 110.1 . . ?
C00X C013 H01K 110.1 . . ?
H01J C013 H01K 108.4 . . ?
Si6 C014 H01L 109.5 . . ?
Si6 C014 H01M 109.5 . . ?
Si6 C014 H01N 109.5 . . ?
H01L C014 H01M 109.5 . . ?
H01L C014 H01N 109.5 . . ?
H01M C014 H01N 109.5 . . ?
Si3 C015 H01O 109.5 . . ?
Si3 C015 H01P 109.5 . . ?
Si3 C015 H01Q 109.5 . . ?
H01O C015 H01P 109.5 . . ?
H01O C015 H01Q 109.5 . . ?
H01P C015 H01Q 109.5 . . ?
O00D C016 H01R 110.0 . . ?
O00D C016 H01S 110.0 . . ?
O00D C016 C01C 108.45(16) . . ?
H01R C016 H01S 108.4 . . ?
C01C C016 H01R 110.0 . . ?
C01C C016 H01S 110.0 . . ?
Si6 C017 H01T 109.5 . . ?
Si6 C017 H01U 109.5 . . ?
Si6 C017 H01V 109.5 . . ?
H01T C017 H01U 109.5 . . ?
H01T C017 H01V 109.5 . . ?
H01U C017 H01V 109.5 . . ?
Si4 C018 H01W 109.5 . . ?
Si4 C018 H01X 109.5 . . ?
Si4 C018 H01Y 109.5 . . ?
H01W C018 H01X 109.5 . . ?
H01W C018 H01Y 109.5 . . ?
H01X C018 H01Y 109.5 . . ?
O00L C019 C00Y 107.90(16) . . ?
O00L C019 H01Z 110.1 . . ?
O00L C019 H 110.1 . . ?
C00Y C019 H01Z 110.1 . . ?
C00Y C019 H 110.1 . . ?
H01Z C019 H 108.4 . . ?
H7A C7 H7B 107.6 . . ?
C6 C7 H7A 108.6 . . ?
C6 C7 H7B 108.6 . . ?
C6 C7 C8 114.48(18) . . ?
C8 C7 H7A 108.6 . . ?
C8 C7 H7B 108.6 . . ?
O00K C01B H01 110.0 . . ?
O00K C01B HA 110.0 . . ?
O00K C01B C01F 108.41(16) . . ?
H01 C01B HA 108.4 . . ?
C01F C01B H01 110.0 . . ?
C01F C01B HA 110.0 . . ?
O00I C01C C016 108.61(15) . . ?
O00I C01C H0AA 110.0 . . ?
O00I C01C HB 110.0 . . ?
C016 C01C H0AA 110.0 . . ?
C016 C01C HB 110.0 . . ?
H0AA C01C HB 108.3 . . ?
O00M C01D H1AA 109.9 . . ?
O00M C01D HC 109.9 . . ?
O00M C01D C01N 108.90(16) . . ?
H1AA C01D HC 108.3 . . ?
C01N C01D H1AA 109.9 . . ?
C01N C01D HC 109.9 . . ?
Si6 C01E H2AA 109.5 . . ?
Si6 C01E HD 109.5 . . ?
Si6 C01E HE 109.5 . . ?
H2AA C01E HD 109.5 . . ?
H2AA C01E HE 109.5 . . ?
HD C01E HE 109.5 . . ?
O00G C01F C01B 108.52(16) . . ?
O00G C01F H3AA 110.0 . . ?
O00G C01F HF 110.0 . . ?
C01B C01F H3AA 110.0 . . ?
C01B C01F HF 110.0 . . ?
H3AA C01F HF 108.4 . . ?
Si4 C01G H4AA 109.5 . . ?
Si4 C01G HG 109.5 . . ?
Si4 C01G HH 109.5 . . ?
H4AA C01G HG 109.5 . . ?
H4AA C01G HH 109.5 . . ?
HG C01G HH 109.5 . . ?
O00I C01H C00Z 108.56(15) . . ?
O00I C01H H5AA 110.0 . . ?
O00I C01H HI 110.0 . . ?
C00Z C01H H5AA 110.0 . . ?
C00Z C01H HI 110.0 . . ?
H5AA C01H HI 108.4 . . ?
Si4 C01I H6AA 109.5 . . ?
Si4 C01I HJ 109.5 . . ?
Si4 C01I HK 109.5 . . ?
H6AA C01I HJ 109.5 . . ?
H6AA C01I HK 109.5 . . ?
HJ C01I HK 109.5 . . ?
O00K C01J H7AA 110.1 . . ?
O00K C01J HL 110.1 . . ?
O00K C01J C01R 108.21(16) . . ?
H7AA C01J HL 108.4 . . ?
C01R C01J H7AA 110.1 . . ?
C01R C01J HL 110.1 . . ?
Si8 C01K H8AA 109.5 . . ?
Si8 C01K HM 109.5 . . ?
Si8 C01K HN 109.5 . . ?
H8AA C01K HM 109.5 . . ?
H8AA C01K HN 109.5 . . ?
HM C01K HN 109.5 . . ?
K1 C6 H6A 48.7 1_454 . ?
K1 C6 H6B 86.8 1_454 . ?
C5 C6 K1 75.79(10) . 1_454 ?
C5 C6 H6A 109.1 . . ?
C5 C6 H6B 109.1 . . ?
C7 C6 K1 156.96(14) . 1_454 ?
C7 C6 C5 112.48(17) . . ?
C7 C6 H6A 109.1 . . ?
C7 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
O00E C01M C00V 108.32(15) . . ?
O00E C01M H9AA 110.0 . . ?
O00E C01M HO 110.0 . . ?
C00V C01M H9AA 110.0 . . ?
C00V C01M HO 110.0 . . ?
H9AA C01M HO 108.4 . . ?
O00H C01N C01D 108.52(16) . . ?
O00H C01N H0BA 110.0 . . ?
O00H C01N HP 110.0 . . ?
C01D C01N H0BA 110.0 . . ?
C01D C01N HP 110.0 . . ?
H0BA C01N HP 108.4 . . ?
O00J C01O H1BA 110.1 . . ?
O00J C01O HQ 110.1 . . ?
O00J C01O C022 108.06(16) . . ?
H1BA C01O HQ 108.4 . . ?
C022 C01O H1BA 110.1 . . ?
C022 C01O HQ 110.1 . . ?
Si5 C1AA H1AB 109.5 . . ?
Si5 C1AA H1AC 109.5 . . ?
Si5 C1AA H1AD 109.5 . . ?
H1AB C1AA H1AC 109.5 . . ?
H1AB C1AA H1AD 109.5 . . ?
H1AC C1AA H1AD 109.5 . . ?
Si7 C01Q H2BA 109.5 . . ?
Si7 C01Q HR 109.5 . . ?
Si7 C01Q HS 109.5 . . ?
H2BA C01Q HR 109.5 . . ?
H2BA C01Q HS 109.5 . . ?
HR C01Q HS 109.5 . . ?
O00H C01R C01J 108.39(16) . . ?
O00H C01R H3BA 110.0 . . ?
O00H C01R HT 110.0 . . ?
C01J C01R H3BA 110.0 . . ?
C01J C01R HT 110.0 . . ?
H3BA C01R HT 108.4 . . ?
Si3 C01S H4BA 109.5 . . ?
Si3 C01S HU 109.5 . . ?
Si3 C01S HV 109.5 . . ?
H4BA C01S HU 109.5 . . ?
H4BA C01S HV 109.5 . . ?
HU C01S HV 109.5 . . ?
O00D C01T H5BA 110.0 . . ?
O00D C01T HW 110.0 . . ?
O00D C01T C021 108.57(17) . . ?
H5BA C01T HW 108.4 . . ?
C021 C01T H5BA 110.0 . . ?
C021 C01T HW 110.0 . . ?
O00N C01U H6BA 109.9 . . ?
O00N C01U HX 109.9 . . ?
O00N C01U C01W 109.03(18) . . ?
H6BA C01U HX 108.3 . . ?
C01W C01U H6BA 109.9 . . ?
C01W C01U HX 109.9 . . ?
Si1 C01V H7BA 109.5 . . ?
Si1 C01V HY 109.5 . . ?
Si1 C01V HZ 109.5 . . ?
H7BA C01V HY 109.5 . . ?
H7BA C01V HZ 109.5 . . ?
HY C01V HZ 109.5 . . ?
O00M C01W C01U 108.65(17) . . ?
O00M C01W H8BA 110.0 . . ?
O00M C01W H1CA 110.0 . . ?
C01U C01W H8BA 110.0 . . ?
C01U C01W H1CA 110.0 . . ?
H8BA C01W H1CA 108.3 . . ?
O00L C01X H9BA 110.0 . . ?
O00L C01X H2CA 110.0 . . ?
O00L C01X C024 108.47(17) . . ?
H9BA C01X H2CA 108.4 . . ?
C024 C01X H9BA 110.0 . . ?
C024 C01X H2CA 110.0 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si2 C01Z H0CA 109.5 . . ?
Si2 C01Z H3CA 109.5 . . ?
Si2 C01Z H4CA 109.5 . . ?
H0CA C01Z H3CA 109.5 . . ?
H0CA C01Z H4CA 109.5 . . ?
H3CA C01Z H4CA 109.5 . . ?
Si1 C020 H02A 109.5 . . ?
Si1 C020 H02B 109.5 . . ?
Si1 C020 H02C 109.5 . . ?
H02A C020 H02B 109.5 . . ?
H02A C020 H02C 109.5 . . ?
H02B C020 H02C 109.5 . . ?
O00Q C021 C01T 109.32(18) . . ?
O00Q C021 H02D 109.8 . . ?
O00Q C021 H02E 109.8 . . ?
C01T C021 H02D 109.8 . . ?
C01T C021 H02E 109.8 . . ?
H02D C021 H02E 108.3 . . ?
O00N C022 C01O 109.37(16) . . ?
O00N C022 H02F 109.8 . . ?
O00N C022 H02G 109.8 . . ?
C01O C022 H02F 109.8 . . ?
C01O C022 H02G 109.8 . . ?
H02F C022 H02G 108.2 . . ?
Si8 C023 H02H 109.5 . . ?
Si8 C023 H02I 109.5 . . ?
Si8 C023 H02J 109.5 . . ?
H02H C023 H02I 109.5 . . ?
H02H C023 H02J 109.5 . . ?
H02I C023 H02J 109.5 . . ?
O00Q C024 C01X 109.76(18) . . ?
O00Q C024 H02K 109.1(13) . . ?
O00Q C024 H02L 109.4(15) . . ?
C01X C024 H02K 111.3(14) . . ?
C01X C024 H02L 109.9(14) . . ?
H02K C024 H02L 107.3(19) . . ?
Si1 C025 H02M 109.5 . . ?
Si1 C025 H02N 109.5 . . ?
Si1 C025 H02O 109.5 . . ?
H02M C025 H02N 109.5 . . ?
H02M C025 H02O 109.5 . . ?
H02N C025 H02O 109.5 . . ?
Si2 C026 H02P 109.5 . . ?
Si2 C026 H02Q 109.5 . . ?
Si2 C026 H02R 109.5 . . ?
H02P C026 H02Q 109.5 . . ?
H02P C026 H02R 109.5 . . ?
H02Q C026 H02R 109.5 . . ?
Si7 C027 H02S 109.5 . . ?
Si7 C027 H02T 109.5 . . ?
Si7 C027 H02U 109.5 . . ?
H02S C027 H02T 109.5 . . ?
H02S C027 H02U 109.5 . . ?
H02T C027 H02U 109.5 . . ?
C1 C2 H2A 107.7 . . ?
C1 C2 H2B 107.7 . . ?
H2A C2 H2B 107.1 . . ?
C3 C2 C1 118.3(3) . . ?
C3 C2 H2A 107.7 . . ?
C3 C2 H2B 107.7 . . ?
Si7 C029 H02V 109.5 . . ?
Si7 C029 H02W 109.5 . . ?
Si7 C029 H02X 109.5 . . ?
H02V C029 H02W 109.5 . . ?
H02V C029 H02X 109.5 . . ?
H02W C029 H02X 109.5 . . ?
Si2 C02A H02Y 109.5 . . ?
Si2 C02A H5CA 109.5 . . ?
Si2 C02A H6CA 109.5 . . ?
H02Y C02A H5CA 109.5 . . ?
H02Y C02A H6CA 109.5 . . ?
H5CA C02A H6CA 109.5 . . ?
C2 C3 H3CG 108.3 . . ?
C2 C3 H3CF 108.3 . . ?
C2 C3 H3AC 109.4 . . ?
C2 C3 H3AB 109.4 . . ?
C2 C3 H3BD 103.2 . . ?
C2 C3 H3BE 103.2 . . ?
C2 C3 C4 115.8(6) . . ?
H3CG C3 H3CF 107.4 . . ?
H3AC C3 H3AB 108.0 . . ?
H3BD C3 H3BE 105.1 . . ?
C0AA C3 C2 111.2(5) . . ?
C0AA C3 H3AC 109.4 . . ?
C0AA C3 H3AB 109.4 . . ?
C2A C3 C2 136.0(5) . . ?
C2A C3 H3BD 103.2 . . ?
C2A C3 H3BE 103.2 . . ?
C4 C3 H3CG 108.3 . . ?
C4 C3 H3CF 108.3 . . ?
C3 C0AA H0AB 109.5 . . ?
C3 C0AA H0AC 109.5 . . ?
C3 C0AA H0AD 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
H0AB C0AA H0AD 109.5 . . ?
H0AC C0AA H0AD 109.5 . . ?
C3 C2A H2AB 109.5 . . ?
C3 C2A H2AC 109.5 . . ?
C3 C2A H2AD 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
H2AB C2A H2AD 109.5 . . ?
H2AC C2A H2AD 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?

_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_k(18c6)_febr2_(3a)
_database_code_depnum_ccdc_archive 'CCDC 1858797'
_audit_update_record             
;
2018-11-08 deposited with the CCDC.
2019-01-14 downloaded from the CCDC.
;
_audit_creation_date             2018-11-08
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1(C24 H60 Br2 Fe K N2 O6 Si4)'
_chemical_formula_sum            'C24 H60 Br2 Fe K N2 O6 Si4'
_chemical_formula_weight         839.87
_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'
Br Br -0.2901 2.4595 '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                   12.1198(5)
_cell_length_b                   18.0228(7)
_cell_length_c                   20.7923(9)
_cell_angle_alpha                111.8930(10)
_cell_angle_beta                 98.352(2)
_cell_angle_gamma                99.4360(10)
_cell_volume                     4050.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9756
_cell_measurement_temperature    100.02
_cell_measurement_theta_max      24.96
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   0.700
_shelx_estimated_absorpt_T_min   0.557
_exptl_absorpt_coefficient_mu    2.600
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6366
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker, 2016/2) was used for absorption correction, wR2(int) was 0.1262 before and 0.0540 after correction. The Ratio of minimum to maximum transmission is 0.8543. The Ι\2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1748
_exptl_crystal_size_max          0.255
_exptl_crystal_size_mid          0.201
_exptl_crystal_size_min          0.148
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            131290
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.210
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker Quest D8'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12001
_reflns_number_total             14259
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.643
_refine_diff_density_min         -0.767
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     957
_refine_ls_number_reflns         14259
_refine_ls_number_restraints     281
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0300
_refine_ls_restrained_S_all      1.049
_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)+(0.0286P)²+4.8751P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0665
_refine_ls_wR_factor_ref         0.0696
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Br5-Fe2 \\sim Br4-Fe2
 with sigma of 0.02
 Si7-N3 \\sim Si8-N3
 with sigma of 0.02
 Si7-C17 \\sim Si8-C18
 with sigma of 0.02
 Si7-C15 \\sim Si8-C16
 with sigma of 0.02
 Si7-C13 \\sim Si8-C14
 with sigma of 0.02
 N3-C17 \\sim N3-C18
 with sigma of 0.04
 N3-C15 \\sim N3-C16
 with sigma of 0.04
 N3-C13 \\sim N3-C14
 with sigma of 0.04
 C17-C15 \\sim C18-C16
 with sigma of 0.04
 C17-C13 \\sim C18-C14
 with sigma of 0.04
 C15-C13 \\sim C16-C14
 with sigma of 0.04
 K1-O15 \\sim K1-O16
 with sigma of 0.02
 K1-O18 \\sim K1-O19
 with sigma of 0.02
 K1-O13 \\sim K1-O14
 with sigma of 0.02
 K1-O7 \\sim K1-O21
 with sigma of 0.02
 K1-O9 \\sim K1-O10
 with sigma of 0.02
 K1-O11 \\sim K1-O12
 with sigma of 0.02
 O15-C52 \\sim O16-C53
 with sigma of 0.02
 O15-C50 \\sim O16-C51
 with sigma of 0.02
 O18-C54 \\sim O19-C55
 with sigma of 0.02
 O18-C56 \\sim O19-C57
 with sigma of 0.02
 O13-C48 \\sim O14-C49
 with sigma of 0.02
 O13-C46 \\sim O14-C47
 with sigma of 0.02
 O7-C58 \\sim O21-C59
 with sigma of 0.02
 O7-C60 \\sim O21-C61
 with sigma of 0.02
 O9-C63 \\sim O10-C41
 with sigma of 0.02
 O9-C020 \\sim O10-C62
 with sigma of 0.02
 O11-C42 \\sim O12-C43
 with sigma of 0.02
 O11-C44 \\sim O12-C45
 with sigma of 0.02
 C52-C54 \\sim C53-C55
 with sigma of 0.02
 C56-C58 \\sim C57-C59
 with sigma of 0.02
 C50-C48 \\sim C51-C49
 with sigma of 0.02
 C63-C42 \\sim C41-C43
 with sigma of 0.02
 C020-C60 \\sim C62-C61
 with sigma of 0.02
 C46-C44 \\sim C47-C45
 with sigma of 0.02
 K1-C52 \\sim K1-C53
 with sigma of 0.04
 K1-C54 \\sim K1-C55
 with sigma of 0.04
 K1-C56 \\sim K1-C57
 with sigma of 0.04
 K1-C50 \\sim K1-C51
 with sigma of 0.04
 K1-C48 \\sim K1-C49
 with sigma of 0.04
 K1-C63 \\sim K1-C41
 with sigma of 0.04
 K1-C58 \\sim K1-C59
 with sigma of 0.04
 K1-C020 \\sim K1-C62
 with sigma of 0.04
 K1-C42 \\sim K1-C43
 with sigma of 0.04
 K1-C60 \\sim K1-C61
 with sigma of 0.04
 K1-C46 \\sim K1-C47
 with sigma of 0.04
 K1-C44 \\sim K1-C45
 with sigma of 0.04
 O15-C54 \\sim O16-C55
 with sigma of 0.04
 O15-C48 \\sim O16-C49
 with sigma of 0.04
 O18-C52 \\sim O19-C53
 with sigma of 0.04
 O18-C58 \\sim O19-C59
 with sigma of 0.04
 O13-C50 \\sim O14-C51
 with sigma of 0.04
 O13-C44 \\sim O14-C45
 with sigma of 0.04
 O7-C56 \\sim O21-C57
 with sigma of 0.04
 O7-C020 \\sim O21-C62
 with sigma of 0.04
 O9-C42 \\sim O10-C43
 with sigma of 0.04
 O9-C60 \\sim O10-C61
 with sigma of 0.04
 O11-C63 \\sim O12-C41
 with sigma of 0.04
 O11-C46 \\sim O12-C47
 with sigma of 0.04
 C52-C50 \\sim C53-C51
 with sigma of 0.04
 C54-C56 \\sim C55-C57
 with sigma of 0.04
 C48-C46 \\sim C49-C47
 with sigma of 0.04
 C63-C020 \\sim C41-C62
 with sigma of 0.04
 C58-C60 \\sim C59-C61
 with sigma of 0.04
 C42-C44 \\sim C43-C45
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(O11) \\sim Ueq, Uanis(O18) \\sim Ueq, Uanis(O15) \\sim Ueq, Uanis(O13)
\\sim Ueq, Uanis(O9) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C44) \\sim Ueq,
Uanis(C54) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C50)
\\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C48) \\sim Ueq,
Uanis(C46) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C020) \\sim Ueq, Uanis(O7)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C59) \\sim Ueq, Uanis(O21) \\sim Ueq, Uanis(O19) \\sim Ueq, Uanis(O10)
\\sim Ueq, Uanis(O12) \\sim Ueq, Uanis(O16) \\sim Ueq, Uanis(O14) \\sim Ueq,
Uanis(C61) \\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C41)
\\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C45) \\sim Ueq,
Uanis(C53) \\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C47)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Others
 Sof(Si8)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(C16)=Sof(H16A)=Sof(H16B)=
 Sof(H16C)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=1-FVAR(1)
 Sof(Si7)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C15)=Sof(H15A)=Sof(H15B)=
 Sof(H15C)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=FVAR(1)
 Sof(O10)=Sof(O12)=Sof(O14)=Sof(O16)=Sof(O19)=Sof(O21)=Sof(C41)=Sof(H41A)=
 Sof(H41B)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(C47)=
 Sof(H47A)=Sof(H47B)=Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(C51)=Sof(H51A)=Sof(H51B)=
 Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(C57)=Sof(H57A)=
 Sof(H57B)=Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(C61)=Sof(H61A)=Sof(H61B)=Sof(C62)=
 Sof(H62A)=Sof(H62B)=1-FVAR(2)
 Sof(O7)=Sof(O9)=Sof(O11)=Sof(O13)=Sof(O15)=Sof(O18)=Sof(C020)=Sof(H02A)=
 Sof(H02B)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(C46)=
 Sof(H46A)=Sof(H46B)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(C50)=Sof(H50A)=Sof(H50B)=
 Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(C56)=Sof(H56A)=
 Sof(H56B)=Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(C63)=
 Sof(H63A)=Sof(H63B)=FVAR(2)
 Fixed Sof: Br5(0.5) Br4(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C020(H02A,H02B), C42(H42A,H42B), C44(H44A,H44B), C46(H46A,H46B), C48(H48A,
 H48B), C50(H50A,H50B), C52(H52A,H52B), C54(H54A,H54B), C56(H56A,H56B),
 C58(H58A,H58B), C60(H60A,H60B), C63(H63A,H63B), C41(H41A,H41B), C43(H43A,H43B),
  C45(H45A,H45B), C47(H47A,H47B), C49(H49A,H49B), C51(H51A,H51B), C53(H53A,
 H53B), C55(H55A,H55B), C57(H57A,H57B), C59(H59A,H59B), C61(H61A,H61B),
 C62(H62A,H62B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B),
  C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,
 H36B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B)
5.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,
 H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C),
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,
 H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C),
 C27(H27A,H27B,H27C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C17(H17A,H17B,
 H17C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Br1 Br 0.83981(2) 1.10627(2) 0.75091(2) 0.03113(7) Uani 1 1 d . . . . .
Br2 Br 0.81981(2) 0.91068(2) 0.76871(2) 0.02921(7) Uani 1 1 d . . . . .
Fe1 Fe 0.69265(3) 0.98891(2) 0.73616(2) 0.01980(8) Uani 1 1 d . . . . .
K1 K 0.07744(5) 1.01551(3) 0.76347(3) 0.02545(13) Uani 1 1 d D . . . .
Si1 Si 0.63694(7) 1.04102(5) 0.89019(4) 0.03008(18) Uani 1 1 d . . . . .
Si2 Si 0.50936(6) 1.08904(4) 0.78253(4) 0.02203(16) Uani 1 1 d . . . . .
Si3 Si 0.51608(6) 0.83167(4) 0.62570(4) 0.02303(16) Uani 1 1 d . . . . .
Si4 Si 0.66976(6) 0.93002(5) 0.56893(4) 0.02883(18) Uani 1 1 d . . . . .
N1 N 0.61465(17) 0.92037(13) 0.63880(11) 0.0212(5) Uani 1 1 d . . . . .
N2 N 0.60157(17) 1.03290(13) 0.80329(11) 0.0208(5) Uani 1 1 d . . . . .
C1 C 0.6397(3) 0.9410(2) 0.89739(17) 0.0424(8) Uani 1 1 d . . . . .
H1A H 0.566229 0.901423 0.871149 0.064 Uiso 1 1 calc GR . . . .
H1B H 0.652453 0.949621 0.947548 0.064 Uiso 1 1 calc GR . . . .
H1C H 0.701955 0.919564 0.877243 0.064 Uiso 1 1 calc GR . . . .
C2 C 0.7791(3) 1.1154(2) 0.93621(19) 0.0567(11) Uani 1 1 d . . . . .
H2A H 0.840068 1.090031 0.918031 0.085 Uiso 1 1 calc GR . . . .
H2B H 0.791504 1.129950 0.987497 0.085 Uiso 1 1 calc GR . . . .
H2C H 0.780322 1.165125 0.927242 0.085 Uiso 1 1 calc GR . . . .
C3 C 0.5285(3) 1.0773(2) 0.94349(17) 0.0507(9) Uani 1 1 d . . . . .
H3A H 0.521735 1.131490 0.945284 0.076 Uiso 1 1 calc GR . . . .
H3B H 0.553599 1.081444 0.991928 0.076 Uiso 1 1 calc GR . . . .
H3C H 0.453813 1.038011 0.920994 0.076 Uiso 1 1 calc GR . . . .
C4 C 0.5558(3) 1.20152(17) 0.84323(17) 0.0370(7) Uani 1 1 d . . . . .
H4A H 0.552120 1.208590 0.891884 0.056 Uiso 1 1 calc GR . . . .
H4B H 0.504749 1.231215 0.827287 0.056 Uiso 1 1 calc GR . . . .
H4C H 0.634742 1.223423 0.842181 0.056 Uiso 1 1 calc GR . . . .
C5 C 0.3575(2) 1.04910(17) 0.78356(16) 0.0309(7) Uani 1 1 d . . . . .
H5A H 0.308887 1.081738 0.770098 0.046 Uiso 1 1 calc GR . . . .
H5B H 0.353338 1.053247 0.831456 0.046 Uiso 1 1 calc GR . . . .
H5C H 0.330751 0.991378 0.749662 0.046 Uiso 1 1 calc GR . . . .
C6 C 0.5042(2) 1.08714(18) 0.69180(15) 0.0312(7) Uani 1 1 d . . . . .
H6A H 0.581899 1.107125 0.687658 0.047 Uiso 1 1 calc GR . . . .
H6B H 0.455301 1.122652 0.683994 0.047 Uiso 1 1 calc GR . . . .
H6C H 0.472533 1.030648 0.656094 0.047 Uiso 1 1 calc GR . . . .
C7 C 0.4849(3) 0.83025(18) 0.71070(16) 0.0352(7) Uani 1 1 d . . . . .
H7A H 0.555171 0.830518 0.740892 0.053 Uiso 1 1 calc GR . . . .
H7B H 0.426044 0.780494 0.700254 0.053 Uiso 1 1 calc GR . . . .
H7C H 0.457175 0.879000 0.735523 0.053 Uiso 1 1 calc GR . . . .
C8 C 0.3741(2) 0.82175(18) 0.57002(17) 0.0363(7) Uani 1 1 d . . . . .
H8A H 0.341176 0.867576 0.595095 0.055 Uiso 1 1 calc GR . . . .
H8B H 0.322032 0.769554 0.561264 0.055 Uiso 1 1 calc GR . . . .
H8C H 0.384679 0.822918 0.524543 0.055 Uiso 1 1 calc GR . . . .
C9 C 0.5719(3) 0.73782(18) 0.58498(16) 0.0335(7) Uani 1 1 d . . . . .
H9A H 0.585506 0.732954 0.538402 0.050 Uiso 1 1 calc GR . . . .
H9B H 0.515410 0.688863 0.579154 0.050 Uiso 1 1 calc GR . . . .
H9C H 0.644083 0.742548 0.616083 0.050 Uiso 1 1 calc GR . . . .
C10 C 0.6739(3) 1.0323(2) 0.56445(18) 0.0448(8) Uani 1 1 d . . . . .
H10A H 0.596679 1.042488 0.561663 0.067 Uiso 1 1 calc GR . . . .
H10B H 0.700696 1.032242 0.522185 0.067 Uiso 1 1 calc GR . . . .
H10C H 0.726363 1.075747 0.607170 0.067 Uiso 1 1 calc GR . . . .
C11 C 0.5852(3) 0.8539(2) 0.47814(16) 0.0434(8) Uani 1 1 d . . . . .
H11A H 0.576459 0.797908 0.476008 0.065 Uiso 1 1 calc GR . . . .
H11B H 0.625813 0.859113 0.442034 0.065 Uiso 1 1 calc GR . . . .
H11C H 0.509205 0.864912 0.469116 0.065 Uiso 1 1 calc GR . . . .
C12 C 0.8174(2) 0.9125(2) 0.57613(17) 0.0425(8) Uani 1 1 d . . . . .
H12A H 0.869355 0.957917 0.617778 0.064 Uiso 1 1 calc GR . . . .
H12B H 0.843813 0.909810 0.533128 0.064 Uiso 1 1 calc GR . . . .
H12C H 0.816707 0.860559 0.581282 0.064 Uiso 1 1 calc GR . . . .
O7 O 0.1102(4) 1.0420(3) 0.6336(2) 0.0225(11) Uani 0.477(4) 1 d D U P A 1
O9 O 0.1371(4) 0.8948(3) 0.6398(3) 0.0265(11) Uani 0.477(4) 1 d D U P A 1
O11 O 0.1040(4) 0.8633(3) 0.7579(3) 0.0367(13) Uani 0.477(4) 1 d D U P A 1
O13 O 0.1636(5) 1.0018(4) 0.8891(3) 0.0394(16) Uani 0.477(4) 1 d D U P A 1
O15 O 0.1584(6) 1.1599(4) 0.8942(3) 0.0264(18) Uani 0.477(4) 1 d D U P A 1
O18 O 0.1644(6) 1.1742(4) 0.7656(3) 0.0239(18) Uani 0.477(4) 1 d D U P A 1
C020 C 0.1100(5) 0.9018(4) 0.5745(3) 0.0197(13) Uani 0.477(4) 1 d D U P A 1
H02A H 0.025555 0.887911 0.557375 0.024 Uiso 0.477(4) 1 calc R . P A 1
H02B H 0.141512 0.862553 0.538662 0.024 Uiso 0.477(4) 1 calc R . P A 1
C42 C 0.1366(6) 0.8071(4) 0.7028(4) 0.0324(17) Uani 0.477(4) 1 d D U P A 1
H42A H 0.105909 0.750690 0.698493 0.039 Uiso 0.477(4) 1 calc R . P A 1
H42B H 0.221407 0.817758 0.712039 0.039 Uiso 0.477(4) 1 calc R . P A 1
C44 C 0.1470(7) 0.8627(5) 0.8242(5) 0.048(2) Uani 0.477(4) 1 d D U P A 1
H44A H 0.231875 0.875310 0.833601 0.058 Uiso 0.477(4) 1 calc R . P A 1
H44B H 0.120029 0.806715 0.821919 0.058 Uiso 0.477(4) 1 calc R . P A 1
C46 C 0.1121(7) 0.9219(5) 0.8837(4) 0.0450(19) Uani 0.477(4) 1 d D U P A 1
H46A H 0.027495 0.912729 0.874221 0.054 Uiso 0.477(4) 1 calc R . P A 1
H46B H 0.139268 0.915962 0.928339 0.054 Uiso 0.477(4) 1 calc R . P A 1
C48 C 0.1410(7) 1.0640(6) 0.9474(5) 0.044(2) Uani 0.477(4) 1 d D U P A 1
H48A H 0.165164 1.056205 0.991515 0.053 Uiso 0.477(4) 1 calc R . P A 1
H48B H 0.057697 1.061684 0.939752 0.053 Uiso 0.477(4) 1 calc R . P A 1
C50 C 0.2061(7) 1.1450(5) 0.9539(4) 0.037(2) Uani 0.477(4) 1 d D U P A 1
H50A H 0.200982 1.189250 0.998480 0.045 Uiso 0.477(4) 1 calc R . P A 1
H50B H 0.287975 1.144700 0.955333 0.045 Uiso 0.477(4) 1 calc R . P A 1
C52 C 0.2228(6) 1.2318(4) 0.8910(4) 0.0221(18) Uani 0.477(4) 1 d D U P A 1
H52A H 0.300909 1.225607 0.885337 0.027 Uiso 0.477(4) 1 calc R . P A 1
H52B H 0.229567 1.280804 0.935205 0.027 Uiso 0.477(4) 1 calc R . P A 1
C54 C 0.1602(6) 1.2406(4) 0.8294(4) 0.0226(17) Uani 0.477(4) 1 d D U P A 1
H54A H 0.079316 1.239823 0.832679 0.027 Uiso 0.477(4) 1 calc R . P A 1
H54B H 0.195301 1.293842 0.828735 0.027 Uiso 0.477(4) 1 calc R . P A 1
C56 C 0.1115(5) 1.1812(4) 0.7020(4) 0.0230(15) Uani 0.477(4) 1 d D U P A 1
H56A H 0.135697 1.238392 0.706358 0.028 Uiso 0.477(4) 1 calc R . P A 1
H56B H 0.026863 1.166549 0.694339 0.028 Uiso 0.477(4) 1 calc R . P A 1
C58 C 0.1490(5) 1.1235(5) 0.6411(3) 0.0275(15) Uani 0.477(4) 1 d D U P A 1
H58A H 0.117239 1.128734 0.596741 0.033 Uiso 0.477(4) 1 calc R . P A 1
H58B H 0.233813 1.137710 0.649632 0.033 Uiso 0.477(4) 1 calc R . P A 1
C60 C 0.1591(5) 0.9873(4) 0.5836(3) 0.0257(14) Uani 0.477(4) 1 d D U P A 1
H60A H 0.243572 1.001373 0.600771 0.031 Uiso 0.477(4) 1 calc R . P A 1
H60B H 0.141790 0.991969 0.537450 0.031 Uiso 0.477(4) 1 calc R . P A 1
C63 C 0.0901(6) 0.8151(4) 0.6344(4) 0.0346(16) Uani 0.477(4) 1 d D U P A 1
H63A H 0.110310 0.773465 0.593903 0.042 Uiso 0.477(4) 1 calc R . P A 1
H63B H 0.005401 0.804891 0.625563 0.042 Uiso 0.477(4) 1 calc R . P A 1
O10 O 0.1421(3) 0.8787(2) 0.6656(2) 0.0285(10) Uani 0.523(4) 1 d D U P A 2
O12 O 0.1176(3) 0.8776(2) 0.7962(3) 0.0256(10) Uani 0.523(4) 1 d D U P A 2
O14 O 0.1639(4) 1.0287(3) 0.9111(3) 0.0281(11) Uani 0.523(4) 1 d D U P A 2
O16 O 0.1553(6) 1.1725(4) 0.8866(3) 0.0319(19) Uani 0.523(4) 1 d D U P A 2
O19 O 0.1604(6) 1.1632(4) 0.7490(3) 0.036(2) Uani 0.523(4) 1 d D U P A 2
O21 O 0.1030(4) 1.0098(4) 0.6331(2) 0.0377(13) Uani 0.523(4) 1 d D U P A 2
C41 C 0.1119(5) 0.8053(3) 0.6728(4) 0.0282(15) Uani 0.523(4) 1 d D U P A 2
H41A H 0.140216 0.762133 0.638266 0.034 Uiso 0.523(4) 1 calc R . P A 2
H41B H 0.027354 0.787143 0.663290 0.034 Uiso 0.523(4) 1 calc R . P A 2
C43 C 0.1654(5) 0.8189(4) 0.7483(4) 0.0352(15) Uani 0.523(4) 1 d D U P A 2
H43A H 0.149290 0.766411 0.754093 0.042 Uiso 0.523(4) 1 calc R . P A 2
H43B H 0.249697 0.839508 0.758457 0.042 Uiso 0.523(4) 1 calc R . P A 2
C45 C 0.1579(5) 0.8877(4) 0.8670(3) 0.0301(14) Uani 0.523(4) 1 d D U P A 2
H45A H 0.242867 0.902459 0.879504 0.036 Uiso 0.523(4) 1 calc R . P A 2
H45B H 0.130958 0.835603 0.871987 0.036 Uiso 0.523(4) 1 calc R . P A 2
C47 C 0.1128(5) 0.9545(4) 0.9154(4) 0.0316(14) Uani 0.523(4) 1 d D U P A 2
H47A H 0.028202 0.942383 0.900311 0.038 Uiso 0.523(4) 1 calc R . P A 2
H47B H 0.133170 0.959213 0.964821 0.038 Uiso 0.523(4) 1 calc R . P A 2
C49 C 0.1433(5) 1.0996(4) 0.9611(3) 0.0282(14) Uani 0.523(4) 1 d D U P A 2
H49A H 0.168803 1.103114 1.009773 0.034 Uiso 0.523(4) 1 calc R . P A 2
H49B H 0.060272 1.097941 0.952434 0.034 Uiso 0.523(4) 1 calc R . P A 2
C51 C 0.2095(6) 1.1725(4) 0.9532(3) 0.0291(16) Uani 0.523(4) 1 d D U P A 2
H51A H 0.209092 1.223992 0.993198 0.035 Uiso 0.523(4) 1 calc R . P A 2
H51B H 0.290110 1.168837 0.953371 0.035 Uiso 0.523(4) 1 calc R . P A 2
C53 C 0.2130(6) 1.2379(4) 0.8727(4) 0.0284(18) Uani 0.523(4) 1 d D U P A 2
H53A H 0.292553 1.233037 0.869863 0.034 Uiso 0.523(4) 1 calc R . P A 2
H53B H 0.216766 1.291232 0.911857 0.034 Uiso 0.523(4) 1 calc R . P A 2
C55 C 0.1521(6) 1.2354(4) 0.8055(4) 0.0291(18) Uani 0.523(4) 1 d D U P A 2
H55A H 0.070506 1.234754 0.806338 0.035 Uiso 0.523(4) 1 calc R . P A 2
H55B H 0.186548 1.284856 0.798596 0.035 Uiso 0.523(4) 1 calc R . P A 2
C57 C 0.1091(7) 1.1538(5) 0.6805(4) 0.044(2) Uani 0.523(4) 1 d D U P A 2
H57A H 0.135137 1.205187 0.674193 0.052 Uiso 0.523(4) 1 calc R . P A 2
H57B H 0.024594 1.142212 0.673860 0.052 Uiso 0.523(4) 1 calc R . P A 2
C59 C 0.1422(7) 1.0845(6) 0.6271(4) 0.0461(19) Uani 0.523(4) 1 d D U P A 2
H59A H 0.109297 1.079099 0.578711 0.055 Uiso 0.523(4) 1 calc R . P A 2
H59B H 0.226870 1.096549 0.634214 0.055 Uiso 0.523(4) 1 calc R . P A 2
C61 C 0.1401(6) 0.9462(5) 0.5852(3) 0.0332(14) Uani 0.523(4) 1 d D U P A 2
H61A H 0.225016 0.959795 0.594444 0.040 Uiso 0.523(4) 1 calc R . P A 2
H61B H 0.109324 0.938622 0.535793 0.040 Uiso 0.523(4) 1 calc R . P A 2
C62 C 0.0984(5) 0.8702(4) 0.5947(3) 0.0359(15) Uani 0.523(4) 1 d D U P A 2
H62A H 0.013440 0.856671 0.584378 0.043 Uiso 0.523(4) 1 calc R . P A 2
H62B H 0.122438 0.824115 0.560451 0.043 Uiso 0.523(4) 1 calc R . P A 2
Br3 Br 0.89807(2) 0.38801(2) 0.24262(2) 0.02979(7) Uani 1 1 d . . . . .
Fe2 Fe 0.78460(3) 0.48943(2) 0.25360(2) 0.01887(8) Uani 1 1 d D . . . .
K2 K 0.14108(5) 0.48212(3) 0.20894(3) 0.02242(12) Uani 1 1 d . . . . .
Si5 Si 0.68395(7) 0.46985(5) 0.37819(4) 0.02794(18) Uani 1 1 d . . . . .
Si9 Si 0.56704(6) 0.52568(5) 0.18397(4) 0.02670(17) Uani 1 1 d . . . . .
Si10 Si 0.61748(7) 0.35904(5) 0.11047(4) 0.0328(2) Uani 1 1 d . . . . .
O1 O 0.11281(15) 0.33633(12) 0.07687(10) 0.0295(4) Uani 1 1 d . . . . .
O2 O 0.15430(15) 0.32793(11) 0.20928(10) 0.0253(4) Uani 1 1 d . . . . .
O3 O 0.28110(17) 0.46929(11) 0.32600(9) 0.0281(4) Uani 1 1 d . . . . .
O4 O 0.26819(17) 0.62362(11) 0.32936(11) 0.0340(5) Uani 1 1 d . . . . .
O5 O 0.22451(16) 0.63422(12) 0.19830(12) 0.0347(5) Uani 1 1 d . . . . .
O6 O 0.11067(16) 0.49160(13) 0.07389(10) 0.0322(5) Uani 1 1 d . . . . .
N3 N 0.77799(18) 0.53094(13) 0.35239(11) 0.0250(5) Uani 1 1 d D . . . .
N4 N 0.64290(17) 0.45191(13) 0.18338(10) 0.0189(4) Uani 1 1 d . . . . .
C19 C 0.6133(5) 0.5320(3) 0.4467(2) 0.0806(16) Uani 1 1 d . . . . .
H19A H 0.671265 0.566589 0.490552 0.121 Uiso 1 1 calc GR . . . .
H19B H 0.555953 0.494936 0.456492 0.121 Uiso 1 1 calc GR . . . .
H19C H 0.575646 0.566925 0.428938 0.121 Uiso 1 1 calc GR . . . .
C20 C 0.5632(3) 0.3982(3) 0.30520(19) 0.0676(14) Uani 1 1 d . . . . .
H20A H 0.592768 0.360765 0.267660 0.101 Uiso 1 1 calc GR . . . .
H20B H 0.519851 0.429408 0.285788 0.101 Uiso 1 1 calc GR . . . .
H20C H 0.512717 0.366234 0.323287 0.101 Uiso 1 1 calc GR . . . .
C21 C 0.7568(3) 0.40422(19) 0.41318(18) 0.0402(8) Uani 1 1 d . . . . .
H21A H 0.791218 0.369713 0.376755 0.060 Uiso 1 1 calc GR . . . .
H21B H 0.700345 0.369071 0.425333 0.060 Uiso 1 1 calc GR . . . .
H21C H 0.816895 0.439525 0.455780 0.060 Uiso 1 1 calc GR . . . .
C22 C 0.6209(2) 0.62178(17) 0.26744(17) 0.0366(7) Uani 1 1 d . . . . .
H22A H 0.610220 0.609186 0.308412 0.055 Uiso 1 1 calc GR . . . .
H22B H 0.577917 0.662631 0.265083 0.055 Uiso 1 1 calc GR . . . .
H22C H 0.702622 0.643884 0.272568 0.055 Uiso 1 1 calc GR . . . .
C23 C 0.4098(2) 0.49171(19) 0.17891(18) 0.0370(7) Uani 1 1 d . . . . .
H23A H 0.373788 0.538025 0.184894 0.055 Uiso 1 1 calc GR . . . .
H23B H 0.400087 0.472812 0.216689 0.055 Uiso 1 1 calc GR . . . .
H23C H 0.373500 0.446584 0.132492 0.055 Uiso 1 1 calc GR . . . .
C24 C 0.5834(3) 0.5575(2) 0.1089(2) 0.0563(11) Uani 1 1 d . . . . .
H24A H 0.665076 0.577600 0.112117 0.084 Uiso 1 1 calc GR . . . .
H24B H 0.543484 0.601340 0.111907 0.084 Uiso 1 1 calc GR . . . .
H24C H 0.550215 0.510059 0.063389 0.084 Uiso 1 1 calc GR . . . .
C25 C 0.4767(3) 0.3342(3) 0.04670(18) 0.0615(12) Uani 1 1 d . . . . .
H25A H 0.470603 0.284208 0.004388 0.092 Uiso 1 1 calc GR . . . .
H25B H 0.472285 0.380119 0.032701 0.092 Uiso 1 1 calc GR . . . .
H25C H 0.413656 0.325475 0.069701 0.092 Uiso 1 1 calc GR . . . .
C26 C 0.6105(3) 0.26866(19) 0.1347(2) 0.0591(11) Uani 1 1 d . . . . .
H26A H 0.676425 0.280352 0.173340 0.089 Uiso 1 1 calc GR . . . .
H26B H 0.612298 0.220087 0.093127 0.089 Uiso 1 1 calc GR . . . .
H26C H 0.539258 0.258133 0.150237 0.089 Uiso 1 1 calc GR . . . .
C27 C 0.7320(3) 0.3612(3) 0.05963(18) 0.0650(12) Uani 1 1 d . . . . .
H27A H 0.730903 0.404370 0.041830 0.098 Uiso 1 1 calc GR . . . .
H27B H 0.718218 0.307721 0.019430 0.098 Uiso 1 1 calc GR . . . .
H27C H 0.807060 0.372509 0.090929 0.098 Uiso 1 1 calc GR . . . .
C28 C 0.3077(3) 0.69822(17) 0.32112(18) 0.0402(8) Uani 1 1 d . . . . .
H28A H 0.384564 0.700292 0.310048 0.048 Uiso 1 1 calc R . . . .
H28B H 0.313689 0.746350 0.365827 0.048 Uiso 1 1 calc R . . . .
C29 C 0.2246(3) 0.70054(17) 0.26223(19) 0.0413(8) Uani 1 1 d . . . . .
H29A H 0.146822 0.695418 0.272021 0.050 Uiso 1 1 calc R . . . .
H29B H 0.247191 0.753485 0.257847 0.050 Uiso 1 1 calc R . . . .
C30 C 0.1584(3) 0.6365(2) 0.13665(19) 0.0415(8) Uani 1 1 d . . . . .
H30A H 0.187485 0.689182 0.133150 0.050 Uiso 1 1 calc R . . . .
H30B H 0.077017 0.632075 0.139788 0.050 Uiso 1 1 calc R . . . .
C31 C 0.1681(3) 0.5666(2) 0.07324(18) 0.0417(8) Uani 1 1 d . . . . .
H31A H 0.133324 0.571748 0.029442 0.050 Uiso 1 1 calc R . . . .
H31B H 0.250048 0.567050 0.073707 0.050 Uiso 1 1 calc R . . . .
C32 C 0.1158(3) 0.4214(2) 0.01410(16) 0.0389(8) Uani 1 1 d . . . . .
H32A H 0.196736 0.418555 0.014271 0.047 Uiso 1 1 calc R . . . .
H32B H 0.082123 0.425414 -0.030462 0.047 Uiso 1 1 calc R . . . .
C33 C 0.0504(2) 0.3460(2) 0.01796(15) 0.0349(7) Uani 1 1 d . . . . .
H33A H -0.027387 0.352030 0.024731 0.042 Uiso 1 1 calc R . . . .
H33B H 0.042459 0.297244 -0.026630 0.042 Uiso 1 1 calc R . . . .
C34 C 0.0551(2) 0.26905(18) 0.08904(16) 0.0339(7) Uani 1 1 d . . . . .
H34A H 0.033258 0.218342 0.044542 0.041 Uiso 1 1 calc R . . . .
H34B H -0.015514 0.280558 0.105309 0.041 Uiso 1 1 calc R . . . .
C35 C 0.1353(3) 0.25805(17) 0.14478(16) 0.0352(7) Uani 1 1 d . . . . .
H35A H 0.101384 0.207831 0.150748 0.042 Uiso 1 1 calc R . . . .
H35B H 0.208876 0.252054 0.130506 0.042 Uiso 1 1 calc R . . . .
C36 C 0.2332(3) 0.32390(17) 0.26489(16) 0.0337(7) Uani 1 1 d . . . . .
H36A H 0.310311 0.326499 0.254055 0.040 Uiso 1 1 calc R . . . .
H36B H 0.208017 0.271407 0.269560 0.040 Uiso 1 1 calc R . . . .
C37 C 0.2380(3) 0.39471(18) 0.33246(16) 0.0357(7) Uani 1 1 d . . . . .
H37A H 0.160269 0.393321 0.342155 0.043 Uiso 1 1 calc R . . . .
H37B H 0.288690 0.391181 0.372562 0.043 Uiso 1 1 calc R . . . .
C38 C 0.2976(4) 0.5390(2) 0.39102(16) 0.0491(9) Uani 1 1 d . . . . .
H38A H 0.350054 0.533395 0.429258 0.059 Uiso 1 1 calc R . . . .
H38B H 0.223281 0.543005 0.404782 0.059 Uiso 1 1 calc R . . . .
C39 C 0.3476(3) 0.6143(2) 0.38167(17) 0.0509(10) Uani 1 1 d . . . . .
H39A H 0.363685 0.663064 0.427347 0.061 Uiso 1 1 calc R . . . .
H39B H 0.420714 0.609536 0.366395 0.061 Uiso 1 1 calc R . . . .
Br5 Br 0.91025(13) 0.58573(9) 0.22958(5) 0.0192(2) Uani 0.5 1 d D . P B 1
Si7 Si 0.8857(5) 0.6072(3) 0.4202(3) 0.0292(9) Uani 0.633(5) 1 d D . P C 1
C13 C 0.8735(7) 0.6245(4) 0.5134(3) 0.063(2) Uani 0.633(5) 1 d D . P C 1
H13A H 0.813330 0.654095 0.525625 0.095 Uiso 0.633(5) 1 calc GR . P C 1
H13B H 0.946934 0.657225 0.546485 0.095 Uiso 0.633(5) 1 calc GR . P C 1
H13C H 0.853881 0.571351 0.516759 0.095 Uiso 0.633(5) 1 calc GR . P C 1
C15 C 1.0258(4) 0.5823(3) 0.4121(3) 0.0479(16) Uani 0.633(5) 1 d D . P C 1
H15A H 1.022658 0.526993 0.410525 0.072 Uiso 0.633(5) 1 calc GR . P C 1
H15B H 1.085236 0.622474 0.453089 0.072 Uiso 0.633(5) 1 calc GR . P C 1
H15C H 1.044073 0.584268 0.368242 0.072 Uiso 0.633(5) 1 calc GR . P C 1
C17 C 0.8857(5) 0.7073(3) 0.4142(3) 0.0442(16) Uani 0.633(5) 1 d D . P C 1
H17A H 0.899676 0.703857 0.367974 0.066 Uiso 0.633(5) 1 calc GR . P C 1
H17B H 0.946424 0.750573 0.452351 0.066 Uiso 0.633(5) 1 calc GR . P C 1
H17C H 0.811164 0.720336 0.418920 0.066 Uiso 0.633(5) 1 calc GR . P C 1
Br4 Br 0.90431(13) 0.57081(9) 0.20197(6) 0.0362(3) Uani 0.5 1 d D . P B 2
Si8 Si 0.8847(7) 0.6205(5) 0.4097(4) 0.0294(16) Uani 0.367(5) 1 d D . P C 2
C14 C 0.9548(9) 0.5989(6) 0.4862(5) 0.055(3) Uani 0.367(5) 1 d D . P C 2
H14A H 0.897044 0.587008 0.511681 0.082 Uiso 0.367(5) 1 calc GR . P C 2
H14B H 1.015341 0.647098 0.518747 0.082 Uiso 0.367(5) 1 calc GR . P C 2
H14C H 0.988218 0.551331 0.467635 0.082 Uiso 0.367(5) 1 calc GR . P C 2
C16 C 1.0094(7) 0.6590(6) 0.3781(5) 0.053(3) Uani 0.367(5) 1 d D . P C 2
H16A H 1.043337 0.613252 0.354161 0.080 Uiso 0.367(5) 1 calc GR . P C 2
H16B H 1.067023 0.701478 0.418780 0.080 Uiso 0.367(5) 1 calc GR . P C 2
H16C H 0.983343 0.682400 0.344608 0.080 Uiso 0.367(5) 1 calc GR . P C 2
C18 C 0.8243(7) 0.7122(5) 0.4474(4) 0.031(2) Uani 0.367(5) 1 d D . P C 2
H18A H 0.783693 0.722689 0.408498 0.047 Uiso 0.367(5) 1 calc GR . P C 2
H18B H 0.886760 0.760254 0.477649 0.047 Uiso 0.367(5) 1 calc GR . P C 2
H18C H 0.770626 0.701724 0.475737 0.047 Uiso 0.367(5) 1 calc GR . P C 2


_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
Br1 Fe1 2.4226(4) . ?
Br1 K1 3.5614(6) 1_655 ?
Br2 Fe1 2.4377(4) . ?
Br2 K1 3.4130(6) 1_655 ?
Fe1 N1 1.927(2) . ?
Fe1 N2 1.925(2) . ?
K1 O7 2.981(5) . ?
K1 O9 2.959(4) . ?
K1 O11 2.776(4) . ?
K1 O13 2.784(5) . ?
K1 O15 2.870(6) . ?
K1 O18 2.863(6) . ?
K1 O10 2.862(4) . ?
K1 O12 2.904(4) . ?
K1 O14 3.002(5) . ?
K1 O16 2.911(6) . ?
K1 O19 2.828(6) . ?
K1 O21 2.738(5) . ?
Si1 N2 1.740(2) . ?
Si1 C1 1.869(3) . ?
Si1 C2 1.867(3) . ?
Si1 C3 1.884(4) . ?
Si2 N2 1.736(2) . ?
Si2 C4 1.879(3) . ?
Si2 C5 1.869(3) . ?
Si2 C6 1.866(3) . ?
Si3 N1 1.735(2) . ?
Si3 C7 1.868(3) . ?
Si3 C8 1.871(3) . ?
Si3 C9 1.874(3) . ?
Si4 N1 1.737(2) . ?
Si4 C10 1.874(3) . ?
Si4 C11 1.882(3) . ?
Si4 C12 1.862(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
O7 C58 1.410(8) . ?
O7 C60 1.418(7) . ?
O9 C020 1.405(8) . ?
O9 C63 1.414(8) . ?
O11 C42 1.375(8) . ?
O11 C44 1.405(9) . ?
O13 C46 1.427(8) . ?
O13 C48 1.408(10) . ?
O15 C50 1.426(9) . ?
O15 C52 1.429(8) . ?
O18 C54 1.433(8) . ?
O18 C56 1.443(8) . ?
C020 H02A 0.9900 . ?
C020 H02B 0.9900 . ?
C020 C60 1.489(8) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C63 1.518(9) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C46 1.470(11) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C50 1.489(10) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C54 1.467(9) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C58 1.493(9) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
O10 C41 1.381(7) . ?
O10 C62 1.434(8) . ?
O12 C43 1.424(7) . ?
O12 C45 1.415(7) . ?
O14 C47 1.420(7) . ?
O14 C49 1.401(8) . ?
O16 C51 1.442(8) . ?
O16 C53 1.418(8) . ?
O19 C55 1.421(8) . ?
O19 C57 1.405(8) . ?
O21 C59 1.410(9) . ?
O21 C61 1.399(7) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C43 1.520(8) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C47 1.494(8) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C51 1.500(8) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C55 1.462(9) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C59 1.487(10) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.475(9) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
Br3 Fe2 2.4266(4) . ?
Br3 K2 3.4480(6) 1_655 ?
Fe2 N3 1.925(2) . ?
Fe2 N4 1.922(2) . ?
Fe2 Br5 2.3625(16) . ?
Fe2 Br4 2.5176(15) . ?
K2 O1 2.935(2) . ?
K2 O2 2.8122(18) . ?
K2 O3 2.8645(19) . ?
K2 O4 2.824(2) . ?
K2 O5 2.8625(19) . ?
K2 O6 2.8510(19) . ?
K2 Br5 3.6002(17) 1_455 ?
K2 Br4 3.5165(17) 1_455 ?
Si5 N3 1.734(3) . ?
Si5 C19 1.869(3) . ?
Si5 C20 1.840(3) . ?
Si5 C21 1.872(3) . ?
Si9 N4 1.734(2) . ?
Si9 C22 1.870(3) . ?
Si9 C23 1.878(3) . ?
Si9 C24 1.878(3) . ?
Si10 N4 1.731(2) . ?
Si10 C25 1.876(3) . ?
Si10 C26 1.869(4) . ?
Si10 C27 1.867(3) . ?
O1 C33 1.427(3) . ?
O1 C34 1.423(3) . ?
O2 C35 1.412(3) . ?
O2 C36 1.422(3) . ?
O3 C37 1.422(3) . ?
O3 C38 1.421(4) . ?
O4 C28 1.432(3) . ?
O4 C39 1.422(4) . ?
O5 C29 1.418(4) . ?
O5 C30 1.428(3) . ?
O6 C31 1.421(4) . ?
O6 C32 1.423(4) . ?
N3 Si7 1.736(6) . ?
N3 Si8 1.770(9) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.486(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.482(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.493(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.495(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.490(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.486(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
Si7 C13 1.876(7) . ?
Si7 C15 1.841(7) . ?
Si7 C17 1.854(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
Si8 C14 1.892(10) . ?
Si8 C16 1.867(10) . ?
Si8 C18 1.864(10) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 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
Fe1 Br1 K1 96.800(15) . 1_655 ?
Fe1 Br2 K1 100.403(15) . 1_655 ?
Br1 Fe1 Br2 97.439(15) . . ?
N1 Fe1 Br1 114.37(7) . . ?
N1 Fe1 Br2 104.77(6) . . ?
N2 Fe1 Br1 105.13(6) . . ?
N2 Fe1 Br2 115.23(7) . . ?
N2 Fe1 N1 118.22(9) . . ?
O9 K1 O7 55.63(14) . . ?
O11 K1 O7 113.66(15) . . ?
O11 K1 O9 58.05(15) . . ?
O11 K1 O13 60.97(17) . . ?
O11 K1 O15 120.55(17) . . ?
O11 K1 O18 151.78(17) . . ?
O13 K1 O7 151.28(15) . . ?
O13 K1 O9 111.58(16) . . ?
O13 K1 O15 59.87(18) . . ?
O13 K1 O18 113.10(17) . . ?
O15 K1 O7 114.82(17) . . ?
O15 K1 O9 146.97(18) . . ?
O18 K1 O7 56.75(16) . . ?
O18 K1 O9 106.22(16) . . ?
O18 K1 O15 58.28(18) . . ?
O10 K1 O12 57.64(13) . . ?
O10 K1 O14 108.00(14) . . ?
O10 K1 O16 146.44(17) . . ?
O12 K1 O14 56.00(13) . . ?
O12 K1 O16 112.89(15) . . ?
O16 K1 O14 57.27(15) . . ?
O19 K1 O10 111.98(16) . . ?
O19 K1 O12 150.74(16) . . ?
O19 K1 O14 111.80(16) . . ?
O19 K1 O16 58.71(17) . . ?
O21 K1 O10 59.50(15) . . ?
O21 K1 O12 117.13(14) . . ?
O21 K1 O14 153.86(14) . . ?
O21 K1 O16 118.92(17) . . ?
O21 K1 O19 60.43(17) . . ?
N2 Si1 C1 114.24(13) . . ?
N2 Si1 C2 109.07(14) . . ?
N2 Si1 C3 113.27(14) . . ?
C1 Si1 C3 101.79(16) . . ?
C2 Si1 C1 109.87(17) . . ?
C2 Si1 C3 108.30(18) . . ?
N2 Si2 C4 112.44(13) . . ?
N2 Si2 C5 112.78(12) . . ?
N2 Si2 C6 112.71(12) . . ?
C5 Si2 C4 108.80(13) . . ?
C6 Si2 C4 104.10(14) . . ?
C6 Si2 C5 105.43(14) . . ?
N1 Si3 C7 112.67(12) . . ?
N1 Si3 C8 111.58(12) . . ?
N1 Si3 C9 111.19(12) . . ?
C7 Si3 C8 105.34(15) . . ?
C7 Si3 C9 105.31(14) . . ?
C8 Si3 C9 110.44(14) . . ?
N1 Si4 C10 113.73(13) . . ?
N1 Si4 C11 114.27(13) . . ?
N1 Si4 C12 109.66(12) . . ?
C10 Si4 C11 103.70(16) . . ?
C12 Si4 C10 109.01(16) . . ?
C12 Si4 C11 106.01(15) . . ?
Si3 N1 Fe1 115.60(11) . . ?
Si3 N1 Si4 120.83(13) . . ?
Si4 N1 Fe1 120.83(12) . . ?
Si1 N2 Fe1 121.07(12) . . ?
Si2 N2 Fe1 117.05(12) . . ?
Si2 N2 Si1 119.62(13) . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
C58 O7 K1 117.9(3) . . ?
C58 O7 C60 110.9(5) . . ?
C60 O7 K1 119.4(4) . . ?
C020 O9 K1 117.0(3) . . ?
C020 O9 C63 112.1(5) . . ?
C63 O9 K1 108.1(4) . . ?
C42 O11 K1 123.6(4) . . ?
C42 O11 C44 112.9(6) . . ?
C44 O11 K1 114.6(4) . . ?
C46 O13 K1 108.7(4) . . ?
C48 O13 K1 109.9(4) . . ?
C48 O13 C46 111.3(6) . . ?
C50 O15 K1 114.6(5) . . ?
C50 O15 C52 113.4(6) . . ?
C52 O15 K1 117.1(4) . . ?
C54 O18 K1 113.1(4) . . ?
C54 O18 C56 112.8(6) . . ?
C56 O18 K1 111.6(4) . . ?
O9 C020 H02A 109.7 . . ?
O9 C020 H02B 109.7 . . ?
O9 C020 C60 109.8(5) . . ?
H02A C020 H02B 108.2 . . ?
C60 C020 H02A 109.7 . . ?
C60 C020 H02B 109.7 . . ?
O11 C42 H42A 109.9 . . ?
O11 C42 H42B 109.9 . . ?
O11 C42 C63 108.8(6) . . ?
H42A C42 H42B 108.3 . . ?
C63 C42 H42A 109.9 . . ?
C63 C42 H42B 109.9 . . ?
O11 C44 H44A 108.8 . . ?
O11 C44 H44B 108.8 . . ?
O11 C44 C46 113.7(7) . . ?
H44A C44 H44B 107.7 . . ?
C46 C44 H44A 108.8 . . ?
C46 C44 H44B 108.8 . . ?
K1 C46 H46A 81.7 . . ?
K1 C46 H46B 159.1 . . ?
O13 C46 K1 48.7(3) . . ?
O13 C46 C44 106.3(6) . . ?
O13 C46 H46A 110.5 . . ?
O13 C46 H46B 110.5 . . ?
C44 C46 K1 81.3(5) . . ?
C44 C46 H46A 110.5 . . ?
C44 C46 H46B 110.5 . . ?
H46A C46 H46B 108.7 . . ?
K1 C48 H48A 157.6 . . ?
K1 C48 H48B 80.4 . . ?
O13 C48 K1 48.0(3) . . ?
O13 C48 H48A 110.0 . . ?
O13 C48 H48B 110.0 . . ?
O13 C48 C50 108.3(7) . . ?
H48A C48 H48B 108.4 . . ?
C50 C48 K1 84.8(4) . . ?
C50 C48 H48A 110.0 . . ?
C50 C48 H48B 110.0 . . ?
O15 C50 C48 108.8(6) . . ?
O15 C50 H50A 109.9 . . ?
O15 C50 H50B 109.9 . . ?
C48 C50 H50A 109.9 . . ?
C48 C50 H50B 109.9 . . ?
H50A C50 H50B 108.3 . . ?
O15 C52 H52A 110.4 . . ?
O15 C52 H52B 110.4 . . ?
O15 C52 C54 106.7(5) . . ?
H52A C52 H52B 108.6 . . ?
C54 C52 H52A 110.4 . . ?
C54 C52 H52B 110.4 . . ?
O18 C54 C52 109.2(6) . . ?
O18 C54 H54A 109.8 . . ?
O18 C54 H54B 109.8 . . ?
C52 C54 H54A 109.8 . . ?
C52 C54 H54B 109.8 . . ?
H54A C54 H54B 108.3 . . ?
O18 C56 H56A 110.2 . . ?
O18 C56 H56B 110.2 . . ?
O18 C56 C58 107.6(5) . . ?
H56A C56 H56B 108.5 . . ?
C58 C56 H56A 110.2 . . ?
C58 C56 H56B 110.2 . . ?
O7 C58 C56 109.7(5) . . ?
O7 C58 H58A 109.7 . . ?
O7 C58 H58B 109.7 . . ?
C56 C58 H58A 109.7 . . ?
C56 C58 H58B 109.7 . . ?
H58A C58 H58B 108.2 . . ?
O7 C60 C020 108.7(5) . . ?
O7 C60 H60A 110.0 . . ?
O7 C60 H60B 110.0 . . ?
C020 C60 H60A 110.0 . . ?
C020 C60 H60B 110.0 . . ?
H60A C60 H60B 108.3 . . ?
O9 C63 C42 109.8(5) . . ?
O9 C63 H63A 109.7 . . ?
O9 C63 H63B 109.7 . . ?
C42 C63 H63A 109.7 . . ?
C42 C63 H63B 109.7 . . ?
H63A C63 H63B 108.2 . . ?
C41 O10 K1 115.5(3) . . ?
C41 O10 C62 111.7(5) . . ?
C62 O10 K1 108.6(3) . . ?
C43 O12 K1 117.6(4) . . ?
C45 O12 K1 121.4(3) . . ?
C45 O12 C43 110.7(5) . . ?
C47 O14 K1 108.4(4) . . ?
C49 O14 K1 109.8(3) . . ?
C49 O14 C47 114.2(5) . . ?
C51 O16 K1 117.9(4) . . ?
C53 O16 K1 114.4(4) . . ?
C53 O16 C51 112.7(6) . . ?
C55 O19 K1 114.1(4) . . ?
C57 O19 K1 108.0(4) . . ?
C57 O19 C55 115.3(6) . . ?
C59 O21 K1 118.4(4) . . ?
C61 O21 K1 122.4(4) . . ?
C61 O21 C59 110.5(5) . . ?
O10 C41 H41A 110.1 . . ?
O10 C41 H41B 110.1 . . ?
O10 C41 C43 108.2(5) . . ?
H41A C41 H41B 108.4 . . ?
C43 C41 H41A 110.1 . . ?
C43 C41 H41B 110.1 . . ?
O12 C43 C41 108.5(5) . . ?
O12 C43 H43A 110.0 . . ?
O12 C43 H43B 110.0 . . ?
C41 C43 H43A 110.0 . . ?
C41 C43 H43B 110.0 . . ?
H43A C43 H43B 108.4 . . ?
O12 C45 H45A 110.0 . . ?
O12 C45 H45B 110.0 . . ?
O12 C45 C47 108.4(5) . . ?
H45A C45 H45B 108.4 . . ?
C47 C45 H45A 110.0 . . ?
C47 C45 H45B 110.0 . . ?
O14 C47 C45 107.1(5) . . ?
O14 C47 H47A 110.3 . . ?
O14 C47 H47B 110.3 . . ?
C45 C47 H47A 110.3 . . ?
C45 C47 H47B 110.3 . . ?
H47A C47 H47B 108.6 . . ?
O14 C49 H49A 110.2 . . ?
O14 C49 H49B 110.2 . . ?
O14 C49 C51 107.6(5) . . ?
H49A C49 H49B 108.5 . . ?
C51 C49 H49A 110.2 . . ?
C51 C49 H49B 110.2 . . ?
O16 C51 C49 107.9(5) . . ?
O16 C51 H51A 110.1 . . ?
O16 C51 H51B 110.1 . . ?
C49 C51 H51A 110.1 . . ?
C49 C51 H51B 110.1 . . ?
H51A C51 H51B 108.4 . . ?
O16 C53 H53A 109.7 . . ?
O16 C53 H53B 109.7 . . ?
O16 C53 C55 109.8(6) . . ?
H53A C53 H53B 108.2 . . ?
C55 C53 H53A 109.7 . . ?
C55 C53 H53B 109.7 . . ?
O19 C55 C53 108.7(6) . . ?
O19 C55 H55A 110.0 . . ?
O19 C55 H55B 110.0 . . ?
C53 C55 H55A 110.0 . . ?
C53 C55 H55B 110.0 . . ?
H55A C55 H55B 108.3 . . ?
K1 C57 H57A 159.6 . . ?
K1 C57 H57B 81.7 . . ?
O19 C57 K1 49.7(3) . . ?
O19 C57 H57A 109.9 . . ?
O19 C57 H57B 109.9 . . ?
O19 C57 C59 108.9(6) . . ?
H57A C57 H57B 108.3 . . ?
C59 C57 K1 81.9(4) . . ?
C59 C57 H57A 109.9 . . ?
C59 C57 H57B 109.9 . . ?
O21 C59 C57 111.3(6) . . ?
O21 C59 H59A 109.4 . . ?
O21 C59 H59B 109.4 . . ?
C57 C59 H59A 109.4 . . ?
C57 C59 H59B 109.4 . . ?
H59A C59 H59B 108.0 . . ?
O21 C61 H61A 110.1 . . ?
O21 C61 H61B 110.1 . . ?
O21 C61 C62 108.1(5) . . ?
H61A C61 H61B 108.4 . . ?
C62 C61 H61A 110.1 . . ?
C62 C61 H61B 110.1 . . ?
O10 C62 C61 111.7(5) . . ?
O10 C62 H62A 109.3 . . ?
O10 C62 H62B 109.3 . . ?
C61 C62 H62A 109.3 . . ?
C61 C62 H62B 109.3 . . ?
H62A C62 H62B 107.9 . . ?
Fe2 Br3 K2 100.433(15) . 1_655 ?
Br3 Fe2 Br4 96.40(4) . . ?
N3 Fe2 Br3 103.47(6) . . ?
N3 Fe2 Br5 111.45(7) . . ?
N3 Fe2 Br4 123.17(8) . . ?
N4 Fe2 Br3 115.02(6) . . ?
N4 Fe2 N3 118.14(9) . . ?
N4 Fe2 Br5 107.76(7) . . ?
N4 Fe2 Br4 99.21(7) . . ?
Br5 Fe2 Br3 99.45(4) . . ?
Br3 K2 Br5 62.41(3) 1_455 1_455 ?
Br3 K2 Br4 63.91(3) 1_455 1_455 ?
O1 K2 Br3 90.07(4) . 1_455 ?
O1 K2 Br5 118.18(4) . 1_455 ?
O1 K2 Br4 110.55(4) . 1_455 ?
O2 K2 Br3 67.79(4) . 1_455 ?
O2 K2 O1 58.06(5) . . ?
O2 K2 O3 58.78(5) . . ?
O2 K2 O4 117.44(6) . . ?
O2 K2 O5 155.08(6) . . ?
O2 K2 O6 116.45(6) . . ?
O2 K2 Br5 130.13(5) . 1_455 ?
O2 K2 Br4 130.33(5) . 1_455 ?
O3 K2 Br3 90.42(4) . 1_455 ?
O3 K2 O1 110.86(5) . . ?
O3 K2 Br5 122.46(4) . 1_455 ?
O3 K2 Br4 130.63(5) . 1_455 ?
O4 K2 Br3 111.81(5) . 1_455 ?
O4 K2 O1 154.71(6) . . ?
O4 K2 O3 58.66(5) . . ?
O4 K2 O5 58.60(6) . . ?
O4 K2 O6 117.99(6) . . ?
O4 K2 Br5 84.38(5) . 1_455 ?
O4 K2 Br4 91.09(5) . 1_455 ?
O5 K2 Br3 137.11(4) . 1_455 ?
O5 K2 O1 113.65(6) . . ?
O5 K2 O3 111.39(6) . . ?
O5 K2 Br5 74.78(5) . 1_455 ?
O5 K2 Br4 74.17(5) . 1_455 ?
O6 K2 Br3 115.13(4) . 1_455 ?
O6 K2 O1 58.46(6) . . ?
O6 K2 O3 150.89(6) . . ?
O6 K2 O5 59.52(6) . . ?
O6 K2 Br5 83.59(4) . 1_455 ?
O6 K2 Br4 76.03(5) . 1_455 ?
N3 Si5 C19 112.21(18) . . ?
N3 Si5 C20 113.42(13) . . ?
N3 Si5 C21 111.92(13) . . ?
C19 Si5 C21 109.00(16) . . ?
C20 Si5 C19 104.0(2) . . ?
C20 Si5 C21 105.75(18) . . ?
N4 Si9 C22 111.84(11) . . ?
N4 Si9 C23 113.61(12) . . ?
N4 Si9 C24 110.99(16) . . ?
C22 Si9 C23 105.26(15) . . ?
C22 Si9 C24 106.05(16) . . ?
C24 Si9 C23 108.66(15) . . ?
N4 Si10 C25 113.16(14) . . ?
N4 Si10 C26 113.33(14) . . ?
N4 Si10 C27 110.16(15) . . ?
C26 Si10 C25 104.38(19) . . ?
C27 Si10 C25 106.99(17) . . ?
C27 Si10 C26 108.4(2) . . ?
C33 O1 K2 110.46(16) . . ?
C34 O1 K2 105.29(16) . . ?
C34 O1 C33 112.9(2) . . ?
C35 O2 K2 120.69(16) . . ?
C35 O2 C36 112.0(2) . . ?
C36 O2 K2 119.55(15) . . ?
C37 O3 K2 111.43(16) . . ?
C38 O3 K2 112.70(16) . . ?
C38 O3 C37 111.7(2) . . ?
C28 O4 K2 119.14(17) . . ?
C39 O4 K2 118.99(16) . . ?
C39 O4 C28 111.9(2) . . ?
C29 O5 K2 109.13(17) . . ?
C29 O5 C30 113.1(2) . . ?
C30 O5 K2 110.27(16) . . ?
C31 O6 K2 115.96(17) . . ?
C31 O6 C32 112.5(2) . . ?
C32 O6 K2 117.71(16) . . ?
Si5 N3 Fe2 117.38(12) . . ?
Si5 N3 Si7 115.9(2) . . ?
Si5 N3 Si8 126.2(3) . . ?
Si7 N3 Fe2 123.8(2) . . ?
Si8 N3 Fe2 115.6(3) . . ?
Si9 N4 Fe2 116.17(11) . . ?
Si10 N4 Fe2 119.37(12) . . ?
Si10 N4 Si9 121.96(12) . . ?
Si5 C19 H19A 109.5 . . ?
Si5 C19 H19B 109.5 . . ?
Si5 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si5 C20 H20A 109.5 . . ?
Si5 C20 H20B 109.5 . . ?
Si5 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si5 C21 H21A 109.5 . . ?
Si5 C21 H21B 109.5 . . ?
Si5 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si9 C22 H22A 109.5 . . ?
Si9 C22 H22B 109.5 . . ?
Si9 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si9 C23 H23A 109.5 . . ?
Si9 C23 H23B 109.5 . . ?
Si9 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si9 C24 H24A 109.5 . . ?
Si9 C24 H24B 109.5 . . ?
Si9 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si10 C25 H25A 109.5 . . ?
Si10 C25 H25B 109.5 . . ?
Si10 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si10 C26 H26A 109.5 . . ?
Si10 C26 H26B 109.5 . . ?
Si10 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si10 C27 H27A 109.5 . . ?
Si10 C27 H27B 109.5 . . ?
Si10 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O4 C28 H28A 110.0 . . ?
O4 C28 H28B 110.0 . . ?
O4 C28 C29 108.6(2) . . ?
H28A C28 H28B 108.3 . . ?
C29 C28 H28A 110.0 . . ?
C29 C28 H28B 110.0 . . ?
O5 C29 C28 108.3(2) . . ?
O5 C29 H29A 110.0 . . ?
O5 C29 H29B 110.0 . . ?
C28 C29 H29A 110.0 . . ?
C28 C29 H29B 110.0 . . ?
H29A C29 H29B 108.4 . . ?
O5 C30 H30A 110.0 . . ?
O5 C30 H30B 110.0 . . ?
O5 C30 C31 108.3(2) . . ?
H30A C30 H30B 108.4 . . ?
C31 C30 H30A 110.0 . . ?
C31 C30 H30B 110.0 . . ?
O6 C31 C30 109.2(2) . . ?
O6 C31 H31A 109.8 . . ?
O6 C31 H31B 109.8 . . ?
C30 C31 H31A 109.8 . . ?
C30 C31 H31B 109.8 . . ?
H31A C31 H31B 108.3 . . ?
O6 C32 H32A 109.9 . . ?
O6 C32 H32B 109.9 . . ?
O6 C32 C33 108.8(2) . . ?
H32A C32 H32B 108.3 . . ?
C33 C32 H32A 109.9 . . ?
C33 C32 H32B 109.9 . . ?
O1 C33 C32 107.5(2) . . ?
O1 C33 H33A 110.2 . . ?
O1 C33 H33B 110.2 . . ?
C32 C33 H33A 110.2 . . ?
C32 C33 H33B 110.2 . . ?
H33A C33 H33B 108.5 . . ?
O1 C34 H34A 110.2 . . ?
O1 C34 H34B 110.2 . . ?
O1 C34 C35 107.8(2) . . ?
H34A C34 H34B 108.5 . . ?
C35 C34 H34A 110.2 . . ?
C35 C34 H34B 110.2 . . ?
O2 C35 C34 108.3(2) . . ?
O2 C35 H35A 110.0 . . ?
O2 C35 H35B 110.0 . . ?
C34 C35 H35A 110.0 . . ?
C34 C35 H35B 110.0 . . ?
H35A C35 H35B 108.4 . . ?
O2 C36 H36A 110.0 . . ?
O2 C36 H36B 110.0 . . ?
O2 C36 C37 108.4(2) . . ?
H36A C36 H36B 108.4 . . ?
C37 C36 H36A 110.0 . . ?
C37 C36 H36B 110.0 . . ?
O3 C37 C36 109.0(2) . . ?
O3 C37 H37A 109.9 . . ?
O3 C37 H37B 109.9 . . ?
C36 C37 H37A 109.9 . . ?
C36 C37 H37B 109.9 . . ?
H37A C37 H37B 108.3 . . ?
O3 C38 H38A 109.9 . . ?
O3 C38 H38B 109.9 . . ?
O3 C38 C39 109.0(3) . . ?
H38A C38 H38B 108.3 . . ?
C39 C38 H38A 109.9 . . ?
C39 C38 H38B 109.9 . . ?
O4 C39 C38 108.9(3) . . ?
O4 C39 H39A 109.9 . . ?
O4 C39 H39B 109.9 . . ?
C38 C39 H39A 109.9 . . ?
C38 C39 H39B 109.9 . . ?
H39A C39 H39B 108.3 . . ?
Fe2 Br5 K2 97.65(5) . 1_655 ?
N3 Si7 C13 116.3(3) . . ?
N3 Si7 C15 109.8(3) . . ?
N3 Si7 C17 109.2(3) . . ?
C15 Si7 C13 106.0(4) . . ?
C15 Si7 C17 109.9(4) . . ?
C17 Si7 C13 105.5(4) . . ?
Si7 C13 H13A 109.5 . . ?
Si7 C13 H13B 109.5 . . ?
Si7 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si7 C15 H15A 109.5 . . ?
Si7 C15 H15B 109.5 . . ?
Si7 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si7 C17 H17A 109.5 . . ?
Si7 C17 H17B 109.5 . . ?
Si7 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Fe2 Br4 K2 96.82(5) . 1_655 ?
N3 Si8 C14 107.2(5) . . ?
N3 Si8 C16 120.8(5) . . ?
N3 Si8 C18 112.7(5) . . ?
C16 Si8 C14 103.2(6) . . ?
C18 Si8 C14 108.0(6) . . ?
C18 Si8 C16 104.0(6) . . ?
Si8 C14 H14A 109.5 . . ?
Si8 C14 H14B 109.5 . . ?
Si8 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si8 C16 H16A 109.5 . . ?
Si8 C16 H16B 109.5 . . ?
Si8 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si8 C18 H18A 109.5 . . ?
Si8 C18 H18B 109.5 . . ?
Si8 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

_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_k(18c6)_febz(2)
_database_code_depnum_ccdc_archive 'CCDC 1858795'
_audit_update_record             
;
2018-11-08 deposited with the CCDC.
2019-01-14 downloaded from the CCDC.
;
_audit_creation_date             2018-11-07
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C62 H134 Fe2 K2 N4 O12 Si8)'
_chemical_formula_sum            'C31 H67 Fe K N2 O6 Si4'
_chemical_formula_weight         771.17
_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                   9.0328(9)
_cell_length_b                   19.980(2)
_cell_length_c                   24.078(3)
_cell_angle_alpha                91.857(4)
_cell_angle_beta                 94.986(4)
_cell_angle_gamma                92.202(4)
_cell_volume                     4323.0(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6222
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      23.29
_cell_measurement_theta_min      2.18
_shelx_estimated_absorpt_T_max   0.968
_shelx_estimated_absorpt_T_min   0.757
_exptl_absorpt_coefficient_mu    0.593
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1387 before and 0.0630 after correction.
The Ratio of minimum to maximum transmission is 0.9172.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.498
_exptl_crystal_size_mid          0.196
_exptl_crystal_size_min          0.056
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            94329
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.183
_diffrn_ambient_temperature      100.01
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12676
_reflns_number_total             15131
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.056
_refine_diff_density_min         -0.772
_refine_diff_density_rms         0.160
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     841
_refine_ls_number_reflns         15131
_refine_ls_number_restraints     177
_refine_ls_R_factor_all          0.1230
_refine_ls_R_factor_gt           0.1083
_refine_ls_restrained_S_all      1.161
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0001P)²+93.8477P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2652
_refine_ls_wR_factor_ref         0.2697
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C9 \\sim C15 \\sim C16 \\sim C17 \\sim C18 \\sim C19 \\sim C8: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08
Si2: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
C29 \\sim C32 \\sim C35 \\sim C30 \\sim C31 \\sim C34: within 1.7A with sigma
of 0.04 and sigma for terminal atoms of 0.08
Uanis(C8) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C18)
\\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C15) \\sim Ueq:
with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(Si2) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C35)
\\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C30) \\sim Ueq: with sigma of 0.1 and
sigma for terminal atoms of 0.2
Uanis(C20) = Uanis(C11) = Uanis(C12) = Uanis(C10) = Uanis(C13) = Uanis(C14)
Uanis(C19) = Uanis(C16) = Uanis(C15) = Uanis(C8) = Uanis(C9) = Uanis(C18) =
Uanis(C17)
Uanis(C32) = Uanis(C31)
Uanis(C1) = Uanis(C3)
3. Rigid body (RIGU) restrains
 C9, C15, C16, C17, C18, C19, C8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Si2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C29, C32, C35, C30, C31, C34
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: C29(0.5) H29A(0.5) H29B(0.5) H29C(0.5) C32(0.5) H32A(0.5)
 H32B(0.5) H32C(0.5) C35(0.5) H35A(0.5) H35B(0.5) H35C(0.5) C30(0.5) H30A(0.5)
 H30B(0.5) H30C(0.5) C31(0.5) H31A(0.5) H31B(0.5) H31C(0.5) C34(0.5) H34A(0.5)
 H34B(0.5) H34C(0.5) C15(0.45) H15(0.45) C16(0.45) H16(0.45) C17(0.45)
 H17(0.45) C18(0.45) H18(0.45) C19(0.45) H19(0.45) C20(0.45) H20A(0.45)
 H20B(0.45) C8(0.55) H8A(0.55) H8B(0.55) C10(0.55) H10(0.55) C11(0.55)
 H11(0.55) C12(0.55) H12(0.55) C13(0.55) H13(0.55) C14(0.55) H14(0.55)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C48(H48A,H48B), C49(H49A,H49B), C50(H50A,H50B), C51(H51A,H51B),
 C52(H52A,H52B), C53(H53A,H53B), C54(H54A,H54B), C55(H55A,H55B), C56(H56A,H56B),
  C57(H57A,H57B), C58(H58A,H58B), C59(H59A,H59B), C60(H60A,H60B), C61(H61A,
 H61B), C62(H62A,H62B), C63(H63A,H63B), C64(H64A,H64B), C65(H65A,H65B),
 C66(H66A,H66B), C67(H67A,H67B), C68(H68A,H68B), C69(H69A,H69B), C70(H70A,H70B),
  C71(H71A,H71B), C20(H20A,H20B), C8(H8A,H8B)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C15(H15), C16(H16), C17(H17),
 C18(H18), C19(H19), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14)
5.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C33(H33A,H33B,H33C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C),
 C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,
 H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C45(H45A,
 H45B,H45C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C29(H29A,H29B,H29C),
 C32(H32A,H32B,H32C), C35(H35A,H35B,H35C), C30(H30A,H30B,H30C), C31(H31A,H31B,
 H31C), C34(H34A,H34B,H34C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.83398(14) 0.23864(6) 0.61506(5) 0.0161(3) Uani 1 1 d . . . . .
Fe2 Fe 0.37732(15) 0.26735(6) 0.11044(5) 0.0187(3) Uani 1 1 d . . . . .
K1 K 0.6090(2) 0.28876(9) 0.40194(7) 0.0148(4) Uani 1 1 d . . . . .
K2 K 0.1219(2) 0.21528(10) -0.09749(8) 0.0219(4) Uani 1 1 d . . . . .
Si1 Si 0.6062(3) 0.11979(12) 0.63102(10) 0.0173(5) Uani 1 1 d . . . . .
Si2 Si 0.9319(3) 0.09250(13) 0.61745(14) 0.0312(7) Uani 1 1 d . U . . .
Si3 Si 0.8723(3) 0.31176(13) 0.73208(10) 0.0202(5) Uani 1 1 d . . . . .
Si4 Si 1.0825(3) 0.35071(11) 0.64708(9) 0.0145(5) Uani 1 1 d . . . . .
Si5 Si 0.5594(3) 0.40245(12) 0.13618(10) 0.0201(5) Uani 1 1 d . . . . .
Si6 Si 0.2256(3) 0.40753(12) 0.12775(10) 0.0210(5) Uani 1 1 d . . . . .
Si8 Si 0.5722(3) 0.14575(13) 0.15080(10) 0.0212(5) Uani 1 1 d . . . . .
Si9 Si 0.3364(3) 0.19482(11) 0.22110(9) 0.0167(5) Uani 1 1 d . . . . .
O1 O 0.8899(6) 0.2779(3) 0.3591(2) 0.0182(13) Uani 1 1 d . . . . .
O2 O 0.7068(6) 0.3849(3) 0.3301(2) 0.0177(13) Uani 1 1 d . . . . .
O3 O 0.4422(6) 0.4038(3) 0.3804(2) 0.0168(12) Uani 1 1 d . . . . .
O4 O 0.2970(6) 0.2853(3) 0.4144(2) 0.0172(12) Uani 1 1 d . . . . .
O5 O 0.4649(6) 0.1711(3) 0.4341(2) 0.0163(12) Uani 1 1 d . . . . .
O6 O 0.7344(7) 0.1611(3) 0.3867(3) 0.0219(14) Uani 1 1 d . . . . .
O7 O 0.2941(7) 0.3380(3) -0.1041(3) 0.0252(14) Uani 1 1 d . . . . .
O8 O 0.3908(7) 0.2182(4) -0.1491(3) 0.0296(16) Uani 1 1 d . . . . .
O9 O 0.1706(8) 0.1146(3) -0.1756(3) 0.0293(16) Uani 1 1 d . . . . .
O10 O -0.0817(8) 0.1049(3) -0.1162(3) 0.0304(16) Uani 1 1 d . . . . .
O11 O -0.1787(7) 0.2270(3) -0.0753(3) 0.0231(14) Uani 1 1 d . . . . .
O12 O 0.0326(7) 0.3349(3) -0.0531(2) 0.0194(13) Uani 1 1 d . . . . .
N1 N 0.7889(8) 0.1427(3) 0.6254(3) 0.0212(17) Uani 1 1 d . . . . .
N2 N 0.9477(8) 0.2988(3) 0.6707(3) 0.0167(15) Uani 1 1 d . . . . .
N3 N 0.4347(8) 0.1974(3) 0.1635(3) 0.0137(14) Uani 1 1 d . . . . .
N4 N 0.3847(9) 0.3651(4) 0.1295(3) 0.0220(17) Uani 1 1 d . . . . .
C1 C 0.7401(11) 0.2653(5) 0.5354(4) 0.0280(16) Uani 1 1 d . . . . .
H1A H 0.797613 0.244136 0.506937 0.034 Uiso 1 1 calc R . . . .
H1B H 0.637544 0.245488 0.529963 0.034 Uiso 1 1 calc R . . . .
C2 C 0.7334(10) 0.3381(5) 0.5242(3) 0.0216(19) Uani 1 1 d . . . . .
C3 C 0.6309(11) 0.3799(5) 0.5450(4) 0.0280(16) Uani 1 1 d . . . . .
H3 H 0.558104 0.361634 0.567075 0.034 Uiso 1 1 calc R . . . .
C4 C 0.6320(14) 0.4481(6) 0.5345(4) 0.046(3) Uani 1 1 d . . . . .
H4 H 0.559259 0.475648 0.548523 0.055 Uiso 1 1 calc R . . . .
C5 C 0.7413(16) 0.4758(5) 0.5031(4) 0.046(3) Uani 1 1 d . . . . .
H5 H 0.742662 0.522316 0.495955 0.055 Uiso 1 1 calc R . . . .
C6 C 0.8451(14) 0.4367(5) 0.4828(4) 0.038(3) Uani 1 1 d . . . . .
H6 H 0.921111 0.455676 0.462565 0.045 Uiso 1 1 calc R . . . .
C7 C 0.8388(12) 0.3691(5) 0.4919(4) 0.029(2) Uani 1 1 d . . . . .
H7 H 0.908697 0.341732 0.475784 0.035 Uiso 1 1 calc R . . . .
C9 C 0.2562(14) 0.1624(5) 0.0209(4) 0.0370(19) Uani 1 1 d . U . . .
C21 C 0.8425(12) 0.2315(5) 0.7672(5) 0.035(2) Uani 1 1 d . . . . .
H21A H 0.774493 0.201505 0.743077 0.052 Uiso 1 1 calc GR . . . .
H21B H 0.799355 0.240294 0.802559 0.052 Uiso 1 1 calc GR . . . .
H21C H 0.937933 0.210234 0.774540 0.052 Uiso 1 1 calc GR . . . .
C22 C 0.9898(13) 0.3672(7) 0.7853(4) 0.045(3) Uani 1 1 d . . . . .
H22A H 1.074248 0.342384 0.800952 0.068 Uiso 1 1 calc GR . . . .
H22B H 0.929385 0.380851 0.815307 0.068 Uiso 1 1 calc GR . . . .
H22C H 1.026613 0.407065 0.767317 0.068 Uiso 1 1 calc GR . . . .
C23 C 0.6907(11) 0.3562(5) 0.7223(4) 0.032(2) Uani 1 1 d . . . . .
H23A H 0.709061 0.400654 0.707691 0.047 Uiso 1 1 calc GR . . . .
H23B H 0.648173 0.360853 0.758229 0.047 Uiso 1 1 calc GR . . . .
H23C H 0.620823 0.329928 0.695868 0.047 Uiso 1 1 calc GR . . . .
C24 C 1.2581(10) 0.3599(5) 0.6960(4) 0.024(2) Uani 1 1 d . . . . .
H24A H 1.234227 0.377674 0.732447 0.036 Uiso 1 1 calc GR . . . .
H24B H 1.329503 0.390705 0.680544 0.036 Uiso 1 1 calc GR . . . .
H24C H 1.301677 0.315979 0.700473 0.036 Uiso 1 1 calc GR . . . .
C25 C 1.0107(10) 0.4359(4) 0.6335(4) 0.024(2) Uani 1 1 d . . . . .
H25A H 0.915968 0.431352 0.610278 0.036 Uiso 1 1 calc GR . . . .
H25B H 1.083019 0.461967 0.614009 0.036 Uiso 1 1 calc GR . . . .
H25C H 0.995698 0.458866 0.668982 0.036 Uiso 1 1 calc GR . . . .
C26 C 1.1480(11) 0.3165(5) 0.5813(4) 0.030(2) Uani 1 1 d . . . . .
H26A H 1.182882 0.271165 0.587081 0.046 Uiso 1 1 calc GR . . . .
H26B H 1.229847 0.345370 0.570323 0.046 Uiso 1 1 calc GR . . . .
H26C H 1.065957 0.314827 0.551798 0.046 Uiso 1 1 calc GR . . . .
C27 C 0.4946(11) 0.1934(5) 0.6494(5) 0.033(2) Uani 1 1 d . . . . .
H27A H 0.392820 0.177900 0.654798 0.049 Uiso 1 1 calc GR . . . .
H27B H 0.492516 0.225017 0.619030 0.049 Uiso 1 1 calc GR . . . .
H27C H 0.540233 0.215797 0.683818 0.049 Uiso 1 1 calc GR . . . .
C28 C 0.5125(10) 0.0838(5) 0.5629(4) 0.027(2) Uani 1 1 d . . . . .
H28A H 0.504180 0.119194 0.535673 0.041 Uiso 1 1 calc GR . . . .
H28B H 0.412984 0.065716 0.568865 0.041 Uiso 1 1 calc GR . . . .
H28C H 0.571636 0.047932 0.548822 0.041 Uiso 1 1 calc GR . . . .
C33 C 0.5810(12) 0.0572(5) 0.6856(4) 0.032(2) Uani 1 1 d . . . . .
H33A H 0.629961 0.015996 0.675957 0.048 Uiso 1 1 calc GR . . . .
H33B H 0.474642 0.047184 0.687689 0.048 Uiso 1 1 calc GR . . . .
H33C H 0.625224 0.075545 0.721766 0.048 Uiso 1 1 calc GR . . . .
C36 C 0.3045(14) 0.1088(5) 0.2468(4) 0.039(3) Uani 1 1 d . . . . .
H36A H 0.254449 0.080001 0.216581 0.058 Uiso 1 1 calc GR . . . .
H36B H 0.242179 0.110889 0.278090 0.058 Uiso 1 1 calc GR . . . .
H36C H 0.400261 0.090276 0.259212 0.058 Uiso 1 1 calc GR . . . .
C37 C 0.5051(14) 0.0575(5) 0.1351(5) 0.042(3) Uani 1 1 d . . . . .
H37A H 0.468434 0.038474 0.168617 0.064 Uiso 1 1 calc GR . . . .
H37B H 0.587213 0.031214 0.123422 0.064 Uiso 1 1 calc GR . . . .
H37C H 0.424465 0.056121 0.105101 0.064 Uiso 1 1 calc GR . . . .
C38 C 0.7244(11) 0.1446(5) 0.2112(4) 0.027(2) Uani 1 1 d . . . . .
H38A H 0.764988 0.190295 0.219901 0.040 Uiso 1 1 calc GR . . . .
H38B H 0.803957 0.116115 0.200567 0.040 Uiso 1 1 calc GR . . . .
H38C H 0.682103 0.126797 0.244122 0.040 Uiso 1 1 calc GR . . . .
C39 C 0.4348(13) 0.2443(6) 0.2821(4) 0.040(3) Uani 1 1 d . . . . .
H39A H 0.524858 0.221769 0.295366 0.061 Uiso 1 1 calc GR . . . .
H39B H 0.368763 0.247677 0.312158 0.061 Uiso 1 1 calc GR . . . .
H39C H 0.461984 0.289394 0.270422 0.061 Uiso 1 1 calc GR . . . .
C40 C 0.6711(13) 0.1739(7) 0.0890(4) 0.044(3) Uani 1 1 d . . . . .
H40A H 0.598956 0.176050 0.056358 0.066 Uiso 1 1 calc GR . . . .
H40B H 0.746738 0.141880 0.081099 0.066 Uiso 1 1 calc GR . . . .
H40C H 0.718916 0.218326 0.097578 0.066 Uiso 1 1 calc GR . . . .
C41 C 0.1451(12) 0.2292(6) 0.2075(4) 0.038(3) Uani 1 1 d . . . . .
H41A H 0.084181 0.216959 0.237631 0.058 Uiso 1 1 calc GR . . . .
H41B H 0.098030 0.210357 0.171887 0.058 Uiso 1 1 calc GR . . . .
H41C H 0.153888 0.278132 0.205851 0.058 Uiso 1 1 calc GR . . . .
C42 C 0.1773(13) 0.4362(6) 0.1991(5) 0.042(3) Uani 1 1 d . . . . .
H42A H 0.196626 0.400540 0.225485 0.063 Uiso 1 1 calc GR . . . .
H42B H 0.071883 0.446587 0.197393 0.063 Uiso 1 1 calc GR . . . .
H42C H 0.238338 0.476393 0.211616 0.063 Uiso 1 1 calc GR . . . .
C43 C 0.2319(13) 0.4862(5) 0.0857(5) 0.040(3) Uani 1 1 d . . . . .
H43A H 0.280054 0.477010 0.051515 0.061 Uiso 1 1 calc GR . . . .
H43B H 0.288545 0.522097 0.107950 0.061 Uiso 1 1 calc GR . . . .
H43C H 0.130396 0.500262 0.076036 0.061 Uiso 1 1 calc GR . . . .
C44 C 0.0619(11) 0.3579(5) 0.0947(4) 0.030(2) Uani 1 1 d . . . . .
H44A H -0.025396 0.385662 0.092820 0.045 Uiso 1 1 calc GR . . . .
H44B H 0.043054 0.318706 0.116952 0.045 Uiso 1 1 calc GR . . . .
H44C H 0.081345 0.343015 0.056967 0.045 Uiso 1 1 calc GR . . . .
C45 C 0.6296(11) 0.4166(5) 0.0659(4) 0.025(2) Uani 1 1 d . . . . .
H45A H 0.634679 0.373466 0.045828 0.038 Uiso 1 1 calc GR . . . .
H45B H 0.728959 0.438611 0.071016 0.038 Uiso 1 1 calc GR . . . .
H45C H 0.561724 0.445195 0.044452 0.038 Uiso 1 1 calc GR . . . .
C46 C 0.5711(13) 0.4872(5) 0.1748(5) 0.037(3) Uani 1 1 d . . . . .
H46A H 0.498478 0.516524 0.156707 0.055 Uiso 1 1 calc GR . . . .
H46B H 0.671423 0.507469 0.174075 0.055 Uiso 1 1 calc GR . . . .
H46C H 0.549515 0.481289 0.213581 0.055 Uiso 1 1 calc GR . . . .
C47 C 0.6949(11) 0.3517(6) 0.1780(5) 0.037(3) Uani 1 1 d . . . . .
H47A H 0.660913 0.345446 0.215059 0.055 Uiso 1 1 calc GR . . . .
H47B H 0.792716 0.375217 0.181657 0.055 Uiso 1 1 calc GR . . . .
H47C H 0.702199 0.307959 0.159067 0.055 Uiso 1 1 calc GR . . . .
C48 C 0.8926(10) 0.1669(5) 0.3931(4) 0.025(2) Uani 1 1 d . . . . .
H48A H 0.934801 0.122234 0.388543 0.030 Uiso 1 1 calc R . . . .
H48B H 0.927305 0.185740 0.430714 0.030 Uiso 1 1 calc R . . . .
C49 C 0.9420(9) 0.2123(4) 0.3494(4) 0.0198(19) Uani 1 1 d . . . . .
H49A H 1.051908 0.214260 0.350598 0.024 Uiso 1 1 calc R . . . .
H49B H 0.901832 0.194633 0.311948 0.024 Uiso 1 1 calc R . . . .
C50 C 0.9128(10) 0.3190(4) 0.3131(4) 0.0213(19) Uani 1 1 d . . . . .
H50A H 0.855556 0.299698 0.279046 0.026 Uiso 1 1 calc R . . . .
H50B H 1.019555 0.320762 0.306501 0.026 Uiso 1 1 calc R . . . .
C51 C 0.8634(10) 0.3887(4) 0.3253(4) 0.0215(19) Uani 1 1 d . . . . .
H51A H 0.916481 0.407274 0.360420 0.026 Uiso 1 1 calc R . . . .
H51B H 0.886243 0.418327 0.294707 0.026 Uiso 1 1 calc R . . . .
C52 C 0.6476(10) 0.4499(4) 0.3378(4) 0.0221(19) Uani 1 1 d . . . . .
H52A H 0.678086 0.479759 0.308416 0.027 Uiso 1 1 calc R . . . .
H52B H 0.686379 0.470023 0.374512 0.027 Uiso 1 1 calc R . . . .
C53 C 0.4823(11) 0.4424(4) 0.3346(4) 0.024(2) Uani 1 1 d . . . . .
H53A H 0.438742 0.487074 0.336574 0.029 Uiso 1 1 calc R . . . .
H53B H 0.443752 0.419537 0.298891 0.029 Uiso 1 1 calc R . . . .
C54 C 0.2840(10) 0.3947(5) 0.3797(4) 0.022(2) Uani 1 1 d . . . . .
H54A H 0.242641 0.373196 0.343769 0.027 Uiso 1 1 calc R . . . .
H54B H 0.238327 0.438557 0.384131 0.027 Uiso 1 1 calc R . . . .
C55 C 0.2509(10) 0.3511(4) 0.4269(4) 0.023(2) Uani 1 1 d . . . . .
H55A H 0.304989 0.369062 0.462062 0.028 Uiso 1 1 calc R . . . .
H55B H 0.143041 0.349943 0.431516 0.028 Uiso 1 1 calc R . . . .
C56 C 0.2703(10) 0.2389(5) 0.4565(4) 0.0220(19) Uani 1 1 d . . . . .
H56A H 0.164209 0.238593 0.464004 0.026 Uiso 1 1 calc R . . . .
H56B H 0.331255 0.252395 0.491523 0.026 Uiso 1 1 calc R . . . .
C57 C 0.3090(10) 0.1712(5) 0.4376(4) 0.023(2) Uani 1 1 d . . . . .
H57A H 0.278910 0.137647 0.464257 0.027 Uiso 1 1 calc R . . . .
H57B H 0.256136 0.159447 0.400580 0.027 Uiso 1 1 calc R . . . .
C58 C 0.5116(10) 0.1087(4) 0.4129(4) 0.022(2) Uani 1 1 d . . . . .
H58A H 0.477144 0.102458 0.372792 0.027 Uiso 1 1 calc R . . . .
H58B H 0.469426 0.071276 0.433207 0.027 Uiso 1 1 calc R . . . .
C59 C 0.6772(11) 0.1102(4) 0.4206(4) 0.026(2) Uani 1 1 d . . . . .
H59A H 0.711426 0.120007 0.460336 0.031 Uiso 1 1 calc R . . . .
H59B H 0.713765 0.066054 0.409576 0.031 Uiso 1 1 calc R . . . .
C60 C -0.2341(12) 0.1164(5) -0.1106(4) 0.033(2) Uani 1 1 d . . . . .
H60A H -0.288078 0.073590 -0.104408 0.039 Uiso 1 1 calc R . . . .
H60B H -0.280121 0.135422 -0.145143 0.039 Uiso 1 1 calc R . . . .
C61 C -0.2439(12) 0.1637(5) -0.0627(4) 0.036(3) Uani 1 1 d . . . . .
H61A H -0.349242 0.168667 -0.055589 0.043 Uiso 1 1 calc R . . . .
H61B H -0.190496 0.146354 -0.028852 0.043 Uiso 1 1 calc R . . . .
C62 C -0.0618(14) 0.0608(5) -0.1630(5) 0.041(3) Uani 1 1 d . . . . .
H62A H -0.103050 0.080407 -0.197969 0.049 Uiso 1 1 calc R . . . .
H62B H -0.114248 0.017071 -0.158907 0.049 Uiso 1 1 calc R . . . .
C63 C 0.1005(13) 0.0516(5) -0.1647(5) 0.039(3) Uani 1 1 d . . . . .
H63A H 0.143060 0.035276 -0.128585 0.046 Uiso 1 1 calc R . . . .
H63B H 0.117521 0.018058 -0.194397 0.046 Uiso 1 1 calc R . . . .
C64 C 0.3250(12) 0.1082(6) -0.1852(5) 0.038(3) Uani 1 1 d . . . . .
H64A H 0.333811 0.076214 -0.216883 0.046 Uiso 1 1 calc R . . . .
H64B H 0.380546 0.091236 -0.151660 0.046 Uiso 1 1 calc R . . . .
C65 C 0.3876(12) 0.1760(6) -0.1980(4) 0.037(3) Uani 1 1 d . . . . .
H65A H 0.489412 0.172233 -0.209743 0.044 Uiso 1 1 calc R . . . .
H65B H 0.324924 0.195276 -0.228826 0.044 Uiso 1 1 calc R . . . .
C66 C 0.4613(11) 0.2819(6) -0.1566(5) 0.037(3) Uani 1 1 d . . . . .
H66A H 0.413952 0.302545 -0.190067 0.045 Uiso 1 1 calc R . . . .
H66B H 0.567779 0.276505 -0.161834 0.045 Uiso 1 1 calc R . . . .
C67 C 0.4466(10) 0.3250(5) -0.1066(5) 0.037(3) Uani 1 1 d . . . . .
H67A H 0.484801 0.302223 -0.072679 0.045 Uiso 1 1 calc R . . . .
H67B H 0.505127 0.367595 -0.108779 0.045 Uiso 1 1 calc R . . . .
C68 C 0.2705(11) 0.3856(5) -0.0601(4) 0.029(2) Uani 1 1 d . . . . .
H68A H 0.326306 0.428258 -0.065163 0.035 Uiso 1 1 calc R . . . .
H68B H 0.305482 0.368060 -0.023513 0.035 Uiso 1 1 calc R . . . .
C69 C 0.1088(11) 0.3968(5) -0.0625(4) 0.026(2) Uani 1 1 d . . . . .
H69A H 0.088618 0.430831 -0.033655 0.031 Uiso 1 1 calc R . . . .
H69B H 0.073655 0.413258 -0.099490 0.031 Uiso 1 1 calc R . . . .
C70 C -0.1234(10) 0.3414(5) -0.0485(4) 0.024(2) Uani 1 1 d . . . . .
H70A H -0.174008 0.352852 -0.084850 0.029 Uiso 1 1 calc R . . . .
H70B H -0.139513 0.377324 -0.020644 0.029 Uiso 1 1 calc R . . . .
C71 C -0.1844(10) 0.2756(5) -0.0306(4) 0.024(2) Uani 1 1 d . . . . .
H71A H -0.124725 0.261269 0.003108 0.028 Uiso 1 1 calc R . . . .
H71B H -0.288410 0.279922 -0.021387 0.028 Uiso 1 1 calc R . . . .
C29 C 1.063(3) 0.1225(16) 0.5635(15) 0.043(8) Uani 0.5 1 d . U P A 1
H29A H 1.026809 0.103841 0.526426 0.064 Uiso 0.5 1 calc GR . P A 1
H29B H 1.163435 0.107235 0.573567 0.064 Uiso 0.5 1 calc GR . P A 1
H29C H 1.065773 0.171511 0.563033 0.064 Uiso 0.5 1 calc GR . P A 1
C32 C 1.034(3) 0.0683(14) 0.6795(9) 0.046(4) Uani 0.5 1 d . U P A 1
H32A H 1.106147 0.104342 0.692788 0.069 Uiso 0.5 1 calc GR . P A 1
H32B H 1.086051 0.027457 0.671770 0.069 Uiso 0.5 1 calc GR . P A 1
H32C H 0.965182 0.059912 0.708094 0.069 Uiso 0.5 1 calc GR . P A 1
C35 C 0.866(2) 0.0073(10) 0.5764(11) 0.039(5) Uani 0.5 1 d . U P A 1
H35A H 0.770276 -0.008703 0.588733 0.059 Uiso 0.5 1 calc GR . P A 1
H35B H 0.940038 -0.026428 0.583845 0.059 Uiso 0.5 1 calc GR . P A 1
H35C H 0.853523 0.014910 0.536257 0.059 Uiso 0.5 1 calc GR . P A 1
C30 C 1.000(4) 0.100(2) 0.5555(16) 0.065(11) Uani 0.5 1 d . U P A 2
H30A H 0.921806 0.088355 0.525683 0.097 Uiso 0.5 1 calc GR . P A 2
H30B H 1.082821 0.070332 0.552775 0.097 Uiso 0.5 1 calc GR . P A 2
H30C H 1.035785 0.146722 0.551718 0.097 Uiso 0.5 1 calc GR . P A 2
C31 C 1.093(3) 0.1209(14) 0.6768(9) 0.046(4) Uani 0.5 1 d . U P A 2
H31A H 1.119399 0.168500 0.673444 0.069 Uiso 0.5 1 calc GR . P A 2
H31B H 1.180344 0.094351 0.672442 0.069 Uiso 0.5 1 calc GR . P A 2
H31C H 1.057455 0.113687 0.713565 0.069 Uiso 0.5 1 calc GR . P A 2
C34 C 0.898(3) 0.0031(11) 0.6372(15) 0.064(9) Uani 0.5 1 d . U P A 2
H34A H 0.864383 0.002442 0.674781 0.096 Uiso 0.5 1 calc GR . P A 2
H34B H 0.990770 -0.020817 0.636577 0.096 Uiso 0.5 1 calc GR . P A 2
H34C H 0.821908 -0.018805 0.610550 0.096 Uiso 0.5 1 calc GR . P A 2
C15 C 0.357(4) 0.1347(12) -0.0144(10) 0.0370(19) Uani 0.45 1 d . U P B -2
H15 H 0.423050 0.164889 -0.030915 0.044 Uiso 0.45 1 calc R . P B -2
C16 C 0.368(3) 0.0689(11) -0.0264(9) 0.0370(19) Uani 0.45 1 d . U P B -2
H16 H 0.437216 0.054119 -0.051049 0.044 Uiso 0.45 1 calc R . P B -2
C17 C 0.274(4) 0.0224(13) -0.0023(10) 0.0370(19) Uani 0.45 1 d . U P B -2
H17 H 0.282471 -0.024229 -0.010056 0.044 Uiso 0.45 1 calc R . P B -2
C18 C 0.163(4) 0.0456(13) 0.0353(10) 0.0370(19) Uani 0.45 1 d . U P B -2
H18 H 0.098128 0.015501 0.052087 0.044 Uiso 0.45 1 calc R . P B -2
C19 C 0.162(4) 0.1139(13) 0.0438(9) 0.0370(19) Uani 0.45 1 d . U P B -2
H19 H 0.091671 0.130244 0.067422 0.044 Uiso 0.45 1 calc R . P B -2
C20 C 0.275(3) 0.2319(12) 0.0301(11) 0.036(2) Uani 0.45 1 d . . P B -2
H20A H 0.176308 0.251509 0.024393 0.043 Uiso 0.45 1 calc R . P B -2
H20B H 0.336106 0.249583 0.001145 0.043 Uiso 0.45 1 calc R . P B -2
C8 C 0.342(3) 0.2402(10) 0.0239(8) 0.0370(19) Uani 0.55 1 d . U P B -1
H8A H 0.277877 0.272479 0.003994 0.044 Uiso 0.55 1 calc R . P B -1
H8B H 0.437562 0.239033 0.006811 0.044 Uiso 0.55 1 calc R . P B -1
C10 C 0.121(3) 0.1395(10) 0.0471(8) 0.036(2) Uani 0.55 1 d . . P B -1
H10 H 0.063224 0.170425 0.065748 0.043 Uiso 0.55 1 calc R . P B -1
C11 C 0.082(3) 0.0708(9) 0.0435(8) 0.036(2) Uani 0.55 1 d . . P B -1
H11 H -0.002528 0.054201 0.060594 0.043 Uiso 0.55 1 calc R . P B -1
C12 C 0.167(3) 0.0271(10) 0.0146(9) 0.036(2) Uani 0.55 1 d . . P B -1
H12 H 0.139187 -0.019372 0.011466 0.043 Uiso 0.55 1 calc R . P B -1
C13 C 0.283(3) 0.0495(10) -0.0082(9) 0.036(2) Uani 0.55 1 d . . P B -1
H13 H 0.338428 0.017638 -0.027045 0.043 Uiso 0.55 1 calc R . P B -1
C14 C 0.332(3) 0.1129(9) -0.0073(9) 0.036(2) Uani 0.55 1 d . . P B -1
H14 H 0.417875 0.125065 -0.025613 0.043 Uiso 0.55 1 calc R . 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
Fe1 N1 1.973(7) . ?
Fe1 N2 1.964(7) . ?
Fe1 C1 2.121(9) . ?
Fe2 N3 1.978(6) . ?
Fe2 N4 1.989(7) . ?
Fe2 C20 2.16(2) . ?
Fe2 C8 2.131(19) . ?
K1 O1 2.834(6) . ?
K1 O2 2.795(6) . ?
K1 O3 2.834(6) . ?
K1 O4 2.858(6) . ?
K1 O5 2.807(6) . ?
K1 O6 2.856(6) . ?
K1 C2 3.170(9) . ?
K1 C7 3.212(10) . ?
K2 O7 2.869(6) . ?
K2 O8 2.822(7) . ?
K2 O9 2.783(7) . ?
K2 O10 2.816(7) . ?
K2 O11 2.830(7) . ?
K2 O12 2.764(6) . ?
K2 C9 3.226(10) . ?
K2 C15 3.29(3) . ?
K2 C14 3.52(2) . ?
Si1 N1 1.713(8) . ?
Si1 C27 1.878(10) . ?
Si1 C28 1.886(10) . ?
Si1 C33 1.865(9) . ?
Si2 N1 1.685(8) . ?
Si2 C29 1.93(3) . ?
Si2 C32 1.77(2) . ?
Si2 C35 1.99(2) . ?
Si2 C30 1.67(4) . ?
Si2 C31 2.00(2) . ?
Si2 C34 1.88(2) . ?
Si3 N2 1.696(7) . ?
Si3 C21 1.859(10) . ?
Si3 C22 1.892(11) . ?
Si3 C23 1.896(10) . ?
Si4 N2 1.715(7) . ?
Si4 C24 1.892(9) . ?
Si4 C25 1.873(9) . ?
Si4 C26 1.858(9) . ?
Si5 N4 1.712(8) . ?
Si5 C45 1.883(9) . ?
Si5 C46 1.900(10) . ?
Si5 C47 1.867(10) . ?
Si6 N4 1.695(8) . ?
Si6 C42 1.886(11) . ?
Si6 C43 1.899(10) . ?
Si6 C44 1.853(10) . ?
Si8 N3 1.686(7) . ?
Si8 C37 1.859(11) . ?
Si8 C38 1.914(9) . ?
Si8 C40 1.890(11) . ?
Si9 N3 1.711(7) . ?
Si9 C36 1.866(10) . ?
Si9 C39 1.880(10) . ?
Si9 C41 1.890(10) . ?
O1 C49 1.429(10) . ?
O1 C50 1.424(10) . ?
O2 C51 1.429(10) . ?
O2 C52 1.435(10) . ?
O3 C53 1.429(10) . ?
O3 C54 1.432(10) . ?
O4 C55 1.425(10) . ?
O4 C56 1.426(10) . ?
O5 C57 1.418(10) . ?
O5 C58 1.424(10) . ?
O6 C48 1.424(11) . ?
O6 C59 1.433(11) . ?
O7 C67 1.418(12) . ?
O7 C68 1.435(12) . ?
O8 C65 1.424(12) . ?
O8 C66 1.424(13) . ?
O9 C63 1.429(13) . ?
O9 C64 1.443(13) . ?
O10 C60 1.422(13) . ?
O10 C62 1.434(12) . ?
O11 C61 1.427(11) . ?
O11 C71 1.431(11) . ?
O12 C69 1.425(11) . ?
O12 C70 1.434(11) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.490(13) . ?
C2 C3 1.386(14) . ?
C2 C7 1.416(14) . ?
C3 H3 0.9500 . ?
C3 C4 1.394(15) . ?
C4 H4 0.9500 . ?
C4 C5 1.403(18) . ?
C5 H5 0.9500 . ?
C5 C6 1.357(17) . ?
C6 H6 0.9500 . ?
C6 C7 1.375(14) . ?
C7 H7 0.9500 . ?
C9 C15 1.42(3) . ?
C9 C19 1.42(3) . ?
C9 C20 1.40(3) . ?
C9 C8 1.70(2) . ?
C9 C10 1.49(3) . ?
C9 C14 1.42(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.497(13) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.505(13) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.490(13) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.497(13) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.477(13) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.491(13) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.478(15) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.489(17) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.500(16) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C67 1.475(16) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.483(14) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C71 1.497(13) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C15 H15 0.9500 . ?
C15 C16 1.34(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.40(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.49(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.37(4) . ?
C19 H19 0.9500 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C10 H10 0.9500 . ?
C10 C11 1.40(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.39(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.30(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.32(3) . ?
C14 H14 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
N1 Fe1 C1 109.3(4) . . ?
N2 Fe1 N1 124.5(3) . . ?
N2 Fe1 C1 126.2(3) . . ?
N3 Fe2 N4 124.6(3) . . ?
N3 Fe2 C20 115.9(7) . . ?
N3 Fe2 C8 118.6(6) . . ?
N4 Fe2 C20 119.1(7) . . ?
N4 Fe2 C8 115.9(6) . . ?
O1 K1 O4 163.83(17) . . ?
O1 K1 O6 59.08(17) . . ?
O1 K1 C2 96.3(2) . . ?
O1 K1 C7 75.2(2) . . ?
O2 K1 O1 60.16(18) . . ?
O2 K1 O3 59.74(17) . . ?
O2 K1 O4 115.20(18) . . ?
O2 K1 O5 157.82(18) . . ?
O2 K1 O6 113.51(18) . . ?
O2 K1 C2 106.4(2) . . ?
O2 K1 C7 83.2(2) . . ?
O3 K1 O1 119.62(18) . . ?
O3 K1 O4 59.90(17) . . ?
O3 K1 O6 160.73(18) . . ?
O3 K1 C2 94.9(2) . . ?
O3 K1 C7 92.6(2) . . ?
O4 K1 C2 99.9(2) . . ?
O4 K1 C7 120.6(2) . . ?
O5 K1 O1 117.99(18) . . ?
O5 K1 O3 119.54(18) . . ?
O5 K1 O4 59.65(17) . . ?
O5 K1 O6 58.99(17) . . ?
O5 K1 C2 95.8(2) . . ?
O5 K1 C7 118.5(2) . . ?
O6 K1 O4 115.34(18) . . ?
O6 K1 C2 104.4(2) . . ?
O6 K1 C7 104.8(2) . . ?
C2 K1 C7 25.6(2) . . ?
O7 K2 C9 101.2(2) . . ?
O7 K2 C15 98.9(5) . . ?
O7 K2 C14 106.8(4) . . ?
O8 K2 O7 58.9(2) . . ?
O8 K2 O11 163.56(19) . . ?
O8 K2 C9 96.8(3) . . ?
O8 K2 C15 74.6(6) . . ?
O8 K2 C14 80.5(4) . . ?
O9 K2 O7 115.8(2) . . ?
O9 K2 O8 60.7(2) . . ?
O9 K2 O10 59.9(2) . . ?
O9 K2 O11 114.8(2) . . ?
O9 K2 C9 105.4(2) . . ?
O9 K2 C15 84.3(5) . . ?
O9 K2 C14 82.4(4) . . ?
O10 K2 O7 165.8(2) . . ?
O10 K2 O8 120.4(2) . . ?
O10 K2 O11 59.5(2) . . ?
O10 K2 C9 93.0(3) . . ?
O10 K2 C15 94.2(5) . . ?
O10 K2 C14 86.5(4) . . ?
O11 K2 O7 116.67(19) . . ?
O11 K2 C9 99.6(3) . . ?
O11 K2 C15 121.6(6) . . ?
O11 K2 C14 115.4(4) . . ?
O12 K2 O7 58.50(18) . . ?
O12 K2 O8 117.4(2) . . ?
O12 K2 O9 160.1(2) . . ?
O12 K2 O10 120.2(2) . . ?
O12 K2 O11 60.78(18) . . ?
O12 K2 C9 94.5(2) . . ?
O12 K2 C15 114.9(4) . . ?
O12 K2 C14 117.3(4) . . ?
C9 K2 C15 25.1(5) . . ?
C9 K2 C14 23.7(4) . . ?
N1 Si1 C27 111.9(4) . . ?
N1 Si1 C28 111.7(4) . . ?
N1 Si1 C33 113.2(4) . . ?
C27 Si1 C28 105.2(5) . . ?
C33 Si1 C27 106.4(5) . . ?
C33 Si1 C28 107.9(5) . . ?
N1 Si2 C29 114.0(10) . . ?
N1 Si2 C32 116.6(9) . . ?
N1 Si2 C35 111.8(7) . . ?
N1 Si2 C31 106.8(9) . . ?
N1 Si2 C34 114.7(9) . . ?
C29 Si2 C35 95.6(13) . . ?
C32 Si2 C29 111.2(13) . . ?
C32 Si2 C35 105.4(12) . . ?
C30 Si2 N1 112.4(14) . . ?
C30 Si2 C31 108.1(14) . . ?
C30 Si2 C34 114.1(19) . . ?
C34 Si2 C31 99.4(12) . . ?
N2 Si3 C21 111.1(4) . . ?
N2 Si3 C22 114.9(4) . . ?
N2 Si3 C23 111.8(4) . . ?
C21 Si3 C22 105.0(6) . . ?
C21 Si3 C23 109.8(5) . . ?
C22 Si3 C23 103.7(5) . . ?
N2 Si4 C24 113.6(4) . . ?
N2 Si4 C25 111.0(4) . . ?
N2 Si4 C26 111.3(4) . . ?
C25 Si4 C24 109.0(4) . . ?
C26 Si4 C24 103.5(4) . . ?
C26 Si4 C25 108.0(5) . . ?
N4 Si5 C45 111.3(4) . . ?
N4 Si5 C46 113.8(4) . . ?
N4 Si5 C47 111.8(4) . . ?
C45 Si5 C46 106.6(4) . . ?
C47 Si5 C45 108.9(5) . . ?
C47 Si5 C46 104.0(5) . . ?
N4 Si6 C42 113.0(5) . . ?
N4 Si6 C43 113.5(5) . . ?
N4 Si6 C44 113.0(4) . . ?
C42 Si6 C43 105.4(5) . . ?
C44 Si6 C42 106.8(5) . . ?
C44 Si6 C43 104.3(5) . . ?
N3 Si8 C37 113.3(5) . . ?
N3 Si8 C38 113.1(4) . . ?
N3 Si8 C40 110.8(4) . . ?
C37 Si8 C38 107.1(5) . . ?
C37 Si8 C40 107.0(6) . . ?
C40 Si8 C38 105.1(5) . . ?
N3 Si9 C36 114.1(4) . . ?
N3 Si9 C39 111.8(4) . . ?
N3 Si9 C41 112.1(4) . . ?
C36 Si9 C39 105.3(5) . . ?
C36 Si9 C41 105.5(5) . . ?
C39 Si9 C41 107.5(5) . . ?
C49 O1 K1 118.0(5) . . ?
C50 O1 K1 114.8(5) . . ?
C50 O1 C49 110.6(6) . . ?
C51 O2 K1 115.5(5) . . ?
C51 O2 C52 112.2(6) . . ?
C52 O2 K1 114.5(5) . . ?
C53 O3 K1 116.1(5) . . ?
C53 O3 C54 111.1(6) . . ?
C54 O3 K1 116.1(5) . . ?
C55 O4 K1 109.9(5) . . ?
C55 O4 C56 113.4(6) . . ?
C56 O4 K1 107.3(5) . . ?
C57 O5 K1 118.1(5) . . ?
C57 O5 C58 112.4(6) . . ?
C58 O5 K1 117.8(5) . . ?
C48 O6 K1 110.9(5) . . ?
C48 O6 C59 112.0(7) . . ?
C59 O6 K1 114.0(5) . . ?
C67 O7 K2 110.6(5) . . ?
C67 O7 C68 112.4(8) . . ?
C68 O7 K2 112.4(5) . . ?
C65 O8 K2 114.1(6) . . ?
C65 O8 C66 111.6(8) . . ?
C66 O8 K2 118.0(5) . . ?
C63 O9 K2 113.1(6) . . ?
C63 O9 C64 112.0(8) . . ?
C64 O9 K2 113.9(6) . . ?
C60 O10 K2 117.5(5) . . ?
C60 O10 C62 112.3(8) . . ?
C62 O10 K2 116.6(6) . . ?
C61 O11 K2 111.1(6) . . ?
C61 O11 C71 111.9(7) . . ?
C71 O11 K2 108.4(5) . . ?
C69 O12 K2 121.0(5) . . ?
C69 O12 C70 113.4(7) . . ?
C70 O12 K2 117.4(5) . . ?
Si1 N1 Fe1 116.5(4) . . ?
Si2 N1 Fe1 114.7(4) . . ?
Si2 N1 Si1 128.1(4) . . ?
Si3 N2 Fe1 116.6(4) . . ?
Si3 N2 Si4 123.9(4) . . ?
Si4 N2 Fe1 116.9(4) . . ?
Si8 N3 Fe2 120.4(4) . . ?
Si8 N3 Si9 124.5(4) . . ?
Si9 N3 Fe2 115.1(4) . . ?
Si5 N4 Fe2 114.8(4) . . ?
Si6 N4 Fe2 120.2(4) . . ?
Si6 N4 Si5 124.2(4) . . ?
Fe1 C1 H1A 107.9 . . ?
Fe1 C1 H1B 107.9 . . ?
H1A C1 H1B 107.2 . . ?
C2 C1 Fe1 117.5(6) . . ?
C2 C1 H1A 107.9 . . ?
C2 C1 H1B 107.9 . . ?
C1 C2 K1 84.9(5) . . ?
C3 C2 K1 107.9(6) . . ?
C3 C2 C1 123.9(9) . . ?
C3 C2 C7 115.9(9) . . ?
C7 C2 K1 78.8(5) . . ?
C7 C2 C1 120.2(9) . . ?
C2 C3 H3 119.2 . . ?
C2 C3 C4 121.7(10) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.5(10) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.5(10) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 120.5 . . ?
C5 C6 C7 119.1(11) . . ?
C7 C6 H6 120.5 . . ?
K1 C7 H7 82.6 . . ?
C2 C7 K1 75.5(5) . . ?
C2 C7 H7 118.4 . . ?
C6 C7 K1 111.8(6) . . ?
C6 C7 C2 123.3(10) . . ?
C6 C7 H7 118.4 . . ?
C15 C9 K2 80.1(11) . . ?
C15 C9 C19 113.9(16) . . ?
C19 C9 K2 113.7(12) . . ?
C20 C9 K2 78.9(11) . . ?
C20 C9 C15 114.0(19) . . ?
C20 C9 C19 131.9(19) . . ?
C8 C9 K2 80.8(7) . . ?
C10 C9 K2 102.9(9) . . ?
C10 C9 C8 128.8(13) . . ?
C14 C9 K2 89.8(9) . . ?
C14 C9 C8 114.2(15) . . ?
C14 C9 C10 116.8(14) . . ?
Si3 C21 H21A 109.5 . . ?
Si3 C21 H21B 109.5 . . ?
Si3 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si3 C22 H22A 109.5 . . ?
Si3 C22 H22B 109.5 . . ?
Si3 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si3 C23 H23A 109.5 . . ?
Si3 C23 H23B 109.5 . . ?
Si3 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si4 C24 H24A 109.5 . . ?
Si4 C24 H24B 109.5 . . ?
Si4 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si4 C25 H25A 109.5 . . ?
Si4 C25 H25B 109.5 . . ?
Si4 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si4 C26 H26A 109.5 . . ?
Si4 C26 H26B 109.5 . . ?
Si4 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si1 C27 H27A 109.5 . . ?
Si1 C27 H27B 109.5 . . ?
Si1 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si1 C28 H28A 109.5 . . ?
Si1 C28 H28B 109.5 . . ?
Si1 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si1 C33 H33A 109.5 . . ?
Si1 C33 H33B 109.5 . . ?
Si1 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si9 C36 H36A 109.5 . . ?
Si9 C36 H36B 109.5 . . ?
Si9 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si8 C37 H37A 109.5 . . ?
Si8 C37 H37B 109.5 . . ?
Si8 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si8 C38 H38A 109.5 . . ?
Si8 C38 H38B 109.5 . . ?
Si8 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si9 C39 H39A 109.5 . . ?
Si9 C39 H39B 109.5 . . ?
Si9 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si8 C40 H40A 109.5 . . ?
Si8 C40 H40B 109.5 . . ?
Si8 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Si9 C41 H41A 109.5 . . ?
Si9 C41 H41B 109.5 . . ?
Si9 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si6 C42 H42A 109.5 . . ?
Si6 C42 H42B 109.5 . . ?
Si6 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si6 C43 H43A 109.5 . . ?
Si6 C43 H43B 109.5 . . ?
Si6 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si6 C44 H44A 109.5 . . ?
Si6 C44 H44B 109.5 . . ?
Si6 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si5 C45 H45A 109.5 . . ?
Si5 C45 H45B 109.5 . . ?
Si5 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Si5 C46 H46A 109.5 . . ?
Si5 C46 H46B 109.5 . . ?
Si5 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Si5 C47 H47A 109.5 . . ?
Si5 C47 H47B 109.5 . . ?
Si5 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O6 C48 H48A 110.1 . . ?
O6 C48 H48B 110.1 . . ?
O6 C48 C49 107.8(7) . . ?
H48A C48 H48B 108.5 . . ?
C49 C48 H48A 110.1 . . ?
C49 C48 H48B 110.1 . . ?
O1 C49 C48 109.5(7) . . ?
O1 C49 H49A 109.8 . . ?
O1 C49 H49B 109.8 . . ?
C48 C49 H49A 109.8 . . ?
C48 C49 H49B 109.8 . . ?
H49A C49 H49B 108.2 . . ?
O1 C50 H50A 109.7 . . ?
O1 C50 H50B 109.7 . . ?
O1 C50 C51 109.7(7) . . ?
H50A C50 H50B 108.2 . . ?
C51 C50 H50A 109.7 . . ?
C51 C50 H50B 109.7 . . ?
O2 C51 C50 108.2(7) . . ?
O2 C51 H51A 110.1 . . ?
O2 C51 H51B 110.1 . . ?
C50 C51 H51A 110.1 . . ?
C50 C51 H51B 110.1 . . ?
H51A C51 H51B 108.4 . . ?
O2 C52 H52A 109.9 . . ?
O2 C52 H52B 109.9 . . ?
O2 C52 C53 108.7(7) . . ?
H52A C52 H52B 108.3 . . ?
C53 C52 H52A 109.9 . . ?
C53 C52 H52B 109.9 . . ?
O3 C53 C52 108.3(7) . . ?
O3 C53 H53A 110.0 . . ?
O3 C53 H53B 110.0 . . ?
C52 C53 H53A 110.0 . . ?
C52 C53 H53B 110.0 . . ?
H53A C53 H53B 108.4 . . ?
O3 C54 H54A 110.1 . . ?
O3 C54 H54B 110.1 . . ?
O3 C54 C55 108.1(7) . . ?
H54A C54 H54B 108.4 . . ?
C55 C54 H54A 110.1 . . ?
C55 C54 H54B 110.1 . . ?
O4 C55 C54 108.3(7) . . ?
O4 C55 H55A 110.0 . . ?
O4 C55 H55B 110.0 . . ?
C54 C55 H55A 110.0 . . ?
C54 C55 H55B 110.0 . . ?
H55A C55 H55B 108.4 . . ?
O4 C56 H56A 109.8 . . ?
O4 C56 H56B 109.8 . . ?
O4 C56 C57 109.3(7) . . ?
H56A C56 H56B 108.3 . . ?
C57 C56 H56A 109.8 . . ?
C57 C56 H56B 109.8 . . ?
O5 C57 C56 108.4(7) . . ?
O5 C57 H57A 110.0 . . ?
O5 C57 H57B 110.0 . . ?
C56 C57 H57A 110.0 . . ?
C56 C57 H57B 110.0 . . ?
H57A C57 H57B 108.4 . . ?
O5 C58 H58A 110.2 . . ?
O5 C58 H58B 110.2 . . ?
O5 C58 C59 107.5(7) . . ?
H58A C58 H58B 108.5 . . ?
C59 C58 H58A 110.2 . . ?
C59 C58 H58B 110.2 . . ?
O6 C59 C58 108.7(7) . . ?
O6 C59 H59A 110.0 . . ?
O6 C59 H59B 110.0 . . ?
C58 C59 H59A 110.0 . . ?
C58 C59 H59B 110.0 . . ?
H59A C59 H59B 108.3 . . ?
O10 C60 H60A 110.0 . . ?
O10 C60 H60B 110.0 . . ?
O10 C60 C61 108.6(8) . . ?
H60A C60 H60B 108.4 . . ?
C61 C60 H60A 110.0 . . ?
C61 C60 H60B 110.0 . . ?
O11 C61 C60 108.8(8) . . ?
O11 C61 H61A 109.9 . . ?
O11 C61 H61B 109.9 . . ?
C60 C61 H61A 109.9 . . ?
C60 C61 H61B 109.9 . . ?
H61A C61 H61B 108.3 . . ?
O10 C62 H62A 110.1 . . ?
O10 C62 H62B 110.1 . . ?
O10 C62 C63 108.0(9) . . ?
H62A C62 H62B 108.4 . . ?
C63 C62 H62A 110.1 . . ?
C63 C62 H62B 110.1 . . ?
O9 C63 C62 108.5(8) . . ?
O9 C63 H63A 110.0 . . ?
O9 C63 H63B 110.0 . . ?
C62 C63 H63A 110.0 . . ?
C62 C63 H63B 110.0 . . ?
H63A C63 H63B 108.4 . . ?
O9 C64 H64A 110.1 . . ?
O9 C64 H64B 110.1 . . ?
O9 C64 C65 108.2(8) . . ?
H64A C64 H64B 108.4 . . ?
C65 C64 H64A 110.1 . . ?
C65 C64 H64B 110.1 . . ?
O8 C65 C64 108.4(8) . . ?
O8 C65 H65A 110.0 . . ?
O8 C65 H65B 110.0 . . ?
C64 C65 H65A 110.0 . . ?
C64 C65 H65B 110.0 . . ?
H65A C65 H65B 108.4 . . ?
O8 C66 H66A 110.0 . . ?
O8 C66 H66B 110.0 . . ?
O8 C66 C67 108.5(8) . . ?
H66A C66 H66B 108.4 . . ?
C67 C66 H66A 110.0 . . ?
C67 C66 H66B 110.0 . . ?
O7 C67 C66 108.4(9) . . ?
O7 C67 H67A 110.0 . . ?
O7 C67 H67B 110.0 . . ?
C66 C67 H67A 110.0 . . ?
C66 C67 H67B 110.0 . . ?
H67A C67 H67B 108.4 . . ?
O7 C68 H68A 110.2 . . ?
O7 C68 H68B 110.2 . . ?
O7 C68 C69 107.7(8) . . ?
H68A C68 H68B 108.5 . . ?
C69 C68 H68A 110.2 . . ?
C69 C68 H68B 110.2 . . ?
O12 C69 C68 108.6(7) . . ?
O12 C69 H69A 110.0 . . ?
O12 C69 H69B 110.0 . . ?
C68 C69 H69A 110.0 . . ?
C68 C69 H69B 110.0 . . ?
H69A C69 H69B 108.4 . . ?
O12 C70 H70A 110.2 . . ?
O12 C70 H70B 110.2 . . ?
O12 C70 C71 107.6(7) . . ?
H70A C70 H70B 108.5 . . ?
C71 C70 H70A 110.2 . . ?
C71 C70 H70B 110.2 . . ?
O11 C71 C70 108.5(7) . . ?
O11 C71 H71A 110.0 . . ?
O11 C71 H71B 110.0 . . ?
C70 C71 H71A 110.0 . . ?
C70 C71 H71B 110.0 . . ?
H71A C71 H71B 108.4 . . ?
Si2 C29 H29A 109.5 . . ?
Si2 C29 H29B 109.5 . . ?
Si2 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si2 C32 H32A 109.5 . . ?
Si2 C32 H32B 109.5 . . ?
Si2 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si2 C35 H35A 109.5 . . ?
Si2 C35 H35B 109.5 . . ?
Si2 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si2 C30 H30A 109.5 . . ?
Si2 C30 H30B 109.5 . . ?
Si2 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si2 C31 H31A 109.5 . . ?
Si2 C31 H31B 109.5 . . ?
Si2 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si2 C34 H34A 109.5 . . ?
Si2 C34 H34B 109.5 . . ?
Si2 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
K2 C15 H15 78.8 . . ?
C9 C15 K2 74.8(11) . . ?
C9 C15 H15 117.5 . . ?
C16 C15 K2 116.2(17) . . ?
C16 C15 C9 125(3) . . ?
C16 C15 H15 117.5 . . ?
C15 C16 H16 120.3 . . ?
C15 C16 C17 119(3) . . ?
C17 C16 H16 120.3 . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120(2) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 122.6 . . ?
C19 C18 C17 115(3) . . ?
C19 C18 H18 122.6 . . ?
C9 C19 H19 116.8 . . ?
C18 C19 C9 126(3) . . ?
C18 C19 H19 116.8 . . ?
Fe2 C20 H20A 108.0 . . ?
Fe2 C20 H20B 108.0 . . ?
C9 C20 Fe2 117.1(15) . . ?
C9 C20 H20A 108.0 . . ?
C9 C20 H20B 108.0 . . ?
H20A C20 H20B 107.3 . . ?
Fe2 C8 H8A 110.7 . . ?
Fe2 C8 H8B 110.7 . . ?
C9 C8 Fe2 105.3(10) . . ?
C9 C8 H8A 110.7 . . ?
C9 C8 H8B 110.7 . . ?
H8A C8 H8B 108.8 . . ?
C9 C10 H10 121.1 . . ?
C11 C10 C9 118(2) . . ?
C11 C10 H10 121.1 . . ?
C10 C11 H11 120.2 . . ?
C12 C11 C10 120(2) . . ?
C12 C11 H11 120.2 . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120(2) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 117.2 . . ?
C12 C13 C14 126(3) . . ?
C14 C13 H13 117.2 . . ?
K2 C14 H14 89.0 . . ?
C9 C14 K2 66.5(8) . . ?
C9 C14 H14 120.2 . . ?
C13 C14 K2 114.6(15) . . ?
C13 C14 C9 120(2) . . ?
C13 C14 H14 120.2 . . ?

_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_k(18c6)_fef(1c)
_database_code_depnum_ccdc_archive 'CCDC 1858775'
_audit_update_record             
;
2018-11-08 deposited with the CCDC.
2019-01-14 downloaded from the CCDC.
;
_audit_creation_date             2018-11-07
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H180 F3 Fe3 K3 N6 O18 Si12'
_chemical_formula_sum            'C72 H180 F3 Fe3 K3 N6 O18 Si12'
_chemical_formula_weight         2097.14
_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'
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                   19.1913(5)
_cell_length_b                   12.5055(3)
_cell_length_c                   47.8877(13)
_cell_angle_alpha                90
_cell_angle_beta                 92.6170(10)
_cell_angle_gamma                90
_cell_volume                     11480.9(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    237019
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.75
_shelx_estimated_absorpt_T_max   0.927
_shelx_estimated_absorpt_T_min   0.805
_exptl_absorpt_coefficient_mu    0.667
_exptl_absorpt_correction_T_max  0.7460
_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 0.1145 before and 0.0606 after correction. The Ratio of minimum to maximum transmission is 0.9135. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear brownish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4512
_exptl_crystal_size_max          0.341
_exptl_crystal_size_mid          0.276
_exptl_crystal_size_min          0.115
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0753
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            237019
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.253
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18253
_reflns_number_total             20179
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1101
_refine_ls_number_reflns         20179
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0317
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0274P)²+7.8065P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0772
_refine_ls_wR_factor_ref         0.0790
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,
 H41B), C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B),
 C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B), C49(H49A,H49B), C50(H50A,H50B),
  C51(H51A,H51B), C52(H52A,H52B), C53(H53A,H53B), C54(H54A,H54B), C55(H55A,
 H55B), C56(H56A,H56B), C57(H57A,H57B), C58(H58A,H58B), C59(H59A,H59B),
 C60(H60A,H60B), C61(H61A,H61B), C62(H62A,H62B), C63(H63A,H63B), C64(H64A,H64B),
  C65(H65A,H65B), C66(H66A,H66B), C67(H67A,H67B), C68(H68A,H68B), C69(H69A,
 H69B), C70(H70A,H70B), C71(H71A,H71B), C72(H72A,H72B)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,
 H5B,H5C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,
 H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,
 H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C),
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,
 H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C),
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,
 H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,
 H36B,H36C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 0.74325(2) 0.49571(2) 0.57474(2) 0.01259(6) Uani 1 1 d . . . . .
Fe2 Fe 0.74686(2) 0.00141(2) 0.40697(2) 0.01324(6) Uani 1 1 d . . . . .
Fe3 Fe 0.74316(2) 0.51031(2) 0.24242(2) 0.01187(6) Uani 1 1 d . . . . .
K1 K 0.74201(2) 0.26844(3) 0.50957(2) 0.01599(8) Uani 1 1 d . . . . .
K2 K 0.74583(2) 0.23985(3) 0.34270(2) 0.01575(8) Uani 1 1 d . . . . .
K3 K 0.74542(2) 0.28526(3) 0.17567(2) 0.01618(8) Uani 1 1 d . . . . .
Si1 Si 0.87696(2) 0.50146(4) 0.61525(2) 0.01819(10) Uani 1 1 d . . . . .
Si2 Si 0.86172(2) 0.66060(4) 0.56707(2) 0.01699(10) Uani 1 1 d . . . . .
Si3 Si 0.59964(2) 0.51686(4) 0.54430(2) 0.01903(10) Uani 1 1 d . . . . .
Si4 Si 0.62427(2) 0.64727(4) 0.59744(2) 0.01606(10) Uani 1 1 d . . . . .
Si5 Si 0.87604(2) 0.00647(4) 0.45071(2) 0.01613(10) Uani 1 1 d . . . . .
Si6 Si 0.87290(2) -0.15143(4) 0.40242(2) 0.01791(10) Uani 1 1 d . . . . .
Si7 Si 0.63291(2) -0.15957(4) 0.42927(2) 0.01899(10) Uani 1 1 d . . . . .
Si8 Si 0.60621(3) -0.04267(5) 0.37472(2) 0.02561(12) Uani 1 1 d . . . . .
Si9 Si 0.88063(2) 0.50779(4) 0.28203(2) 0.01478(10) Uani 1 1 d . . . . .
Si11 Si 0.64040(2) 0.67939(4) 0.26865(2) 0.01526(10) Uani 1 1 d . . . . .
Si12 Si 0.86370(2) 0.67201(4) 0.23536(2) 0.01516(10) Uani 1 1 d . . . . .
Si13 Si 0.59076(2) 0.55885(4) 0.21759(2) 0.02191(11) Uani 1 1 d . . . . .
F1 F 0.74332(5) 0.35805(7) 0.55882(2) 0.0197(2) Uani 1 1 d . . . . .
F2 F 0.74320(5) 0.13845(7) 0.39063(2) 0.0208(2) Uani 1 1 d . . . . .
F3 F 0.74538(5) 0.37379(7) 0.22600(2) 0.0210(2) Uani 1 1 d . . . . .
O1 O 0.86402(6) 0.18834(10) 0.53855(3) 0.0254(3) Uani 1 1 d . . . . .
O2 O 0.87022(6) 0.37893(10) 0.50626(3) 0.0259(3) Uani 1 1 d . . . . .
O3 O 0.77616(7) 0.39133(10) 0.46008(3) 0.0267(3) Uani 1 1 d . . . . .
O4 O 0.64890(7) 0.28251(10) 0.46036(2) 0.0255(3) Uani 1 1 d . . . . .
O5 O 0.64099(6) 0.10366(10) 0.49568(3) 0.0240(3) Uani 1 1 d . . . . .
O6 O 0.73365(7) 0.07891(10) 0.54147(3) 0.0248(3) Uani 1 1 d . . . . .
O7 O 0.85067(6) 0.09516(10) 0.32776(2) 0.0204(3) Uani 1 1 d . . . . .
O8 O 0.74340(6) 0.13972(10) 0.28872(2) 0.0235(3) Uani 1 1 d . . . . .
O9 O 0.63199(6) 0.27420(10) 0.30112(2) 0.0219(3) Uani 1 1 d . . . . .
O10 O 0.66871(6) 0.43392(10) 0.33967(2) 0.0204(3) Uani 1 1 d . . . . .
O11 O 0.78047(6) 0.41618(9) 0.37779(2) 0.0201(3) Uani 1 1 d . . . . .
O12 O 0.88474(6) 0.26118(9) 0.36602(2) 0.0194(3) Uani 1 1 d . . . . .
O13 O 0.88287(6) 0.25795(10) 0.19598(3) 0.0249(3) Uani 1 1 d . . . . .
O14 O 0.84433(7) 0.44237(10) 0.16403(3) 0.0273(3) Uani 1 1 d . . . . .
O15 O 0.73774(7) 0.41458(10) 0.12451(3) 0.0281(3) Uani 1 1 d . . . . .
O16 O 0.63559(6) 0.25826(10) 0.13331(2) 0.0224(3) Uani 1 1 d . . . . .
O17 O 0.66836(6) 0.08963(10) 0.16981(2) 0.0242(3) Uani 1 1 d . . . . .
O18 O 0.77874(7) 0.10300(10) 0.20875(3) 0.0265(3) Uani 1 1 d . . . . .
N1 N 0.64923(7) 0.55849(11) 0.57288(3) 0.0161(3) Uani 1 1 d . . . . .
N2 N 0.83360(7) 0.55676(11) 0.58685(3) 0.0162(3) Uani 1 1 d . . . . .
N3 N 0.83922(7) -0.04810(11) 0.42077(3) 0.0149(3) Uani 1 1 d . . . . .
N4 N 0.65775(7) -0.07600(12) 0.40348(3) 0.0184(3) Uani 1 1 d . . . . .
N5 N 0.83633(7) 0.56523(10) 0.25413(3) 0.0135(3) Uani 1 1 d . . . . .
N6 N 0.65223(7) 0.58326(11) 0.24386(3) 0.0157(3) Uani 1 1 d . . . . .
C1 C 0.65067(10) 0.51879(16) 0.51188(4) 0.0266(4) Uani 1 1 d . . . . .
H1A H 0.696873 0.487590 0.515933 0.040 Uiso 1 1 calc GR . . . .
H1B H 0.655856 0.592751 0.505538 0.040 Uiso 1 1 calc GR . . . .
H1C H 0.625980 0.477034 0.497208 0.040 Uiso 1 1 calc GR . . . .
C2 C 0.56706(11) 0.37690(17) 0.54842(4) 0.0344(5) Uani 1 1 d . . . . .
H2A H 0.606709 0.328698 0.552043 0.052 Uiso 1 1 calc GR . . . .
H2B H 0.541264 0.354805 0.531253 0.052 Uiso 1 1 calc GR . . . .
H2C H 0.536145 0.373931 0.564139 0.052 Uiso 1 1 calc GR . . . .
C3 C 0.52171(12) 0.6023(2) 0.53593(5) 0.0546(7) Uani 1 1 d . . . . .
H3A H 0.488030 0.593940 0.550554 0.082 Uiso 1 1 calc GR . . . .
H3B H 0.500064 0.580587 0.517889 0.082 Uiso 1 1 calc GR . . . .
H3C H 0.536126 0.677381 0.534964 0.082 Uiso 1 1 calc GR . . . .
C4 C 0.53489(9) 0.61977(16) 0.61050(4) 0.0276(4) Uani 1 1 d . . . . .
H4A H 0.499357 0.645144 0.596710 0.041 Uiso 1 1 calc GR . . . .
H4B H 0.529574 0.657163 0.628256 0.041 Uiso 1 1 calc GR . . . .
H4C H 0.529240 0.542688 0.613313 0.041 Uiso 1 1 calc GR . . . .
C5 C 0.68746(10) 0.64775(15) 0.62837(4) 0.0251(4) Uani 1 1 d . . . . .
H5A H 0.690073 0.575964 0.636555 0.038 Uiso 1 1 calc GR . . . .
H5B H 0.671733 0.698601 0.642321 0.038 Uiso 1 1 calc GR . . . .
H5C H 0.733657 0.668940 0.622425 0.038 Uiso 1 1 calc GR . . . .
C6 C 0.62141(11) 0.78952(14) 0.58473(4) 0.0300(4) Uani 1 1 d . . . . .
H6A H 0.668480 0.812502 0.580337 0.045 Uiso 1 1 calc GR . . . .
H6B H 0.603700 0.835759 0.599335 0.045 Uiso 1 1 calc GR . . . .
H6C H 0.590545 0.794461 0.567905 0.045 Uiso 1 1 calc GR . . . .
C7 C 0.82773(10) 0.38451(16) 0.62865(4) 0.0251(4) Uani 1 1 d . . . . .
H7A H 0.7840(12) 0.4059(17) 0.6355(5) 0.038(6) Uiso 1 1 d . . . . .
H7B H 0.8204(11) 0.3314(18) 0.6142(5) 0.039(6) Uiso 1 1 d . . . . .
H7C H 0.8548(12) 0.3517(18) 0.6444(5) 0.042(6) Uiso 1 1 d . . . . .
C8 C 0.96686(9) 0.45250(17) 0.60781(4) 0.0315(5) Uani 1 1 d . . . . .
H8A H 0.963710 0.399667 0.592691 0.047 Uiso 1 1 calc GR . . . .
H8B H 0.988155 0.419389 0.624674 0.047 Uiso 1 1 calc GR . . . .
H8C H 0.995576 0.512908 0.602193 0.047 Uiso 1 1 calc GR . . . .
C9 C 0.89139(11) 0.59761(17) 0.64514(4) 0.0321(5) Uani 1 1 d . . . . .
H9A H 0.924044 0.653535 0.639847 0.048 Uiso 1 1 calc GR . . . .
H9B H 0.910813 0.559122 0.661533 0.048 Uiso 1 1 calc GR . . . .
H9C H 0.846848 0.630286 0.649607 0.048 Uiso 1 1 calc GR . . . .
C10 C 0.88517(11) 0.78119(15) 0.58873(4) 0.0334(5) Uani 1 1 d . . . . .
H10A H 0.897124 0.840451 0.576439 0.050 Uiso 1 1 calc GR . . . .
H10B H 0.925268 0.764537 0.601384 0.050 Uiso 1 1 calc GR . . . .
H10C H 0.845385 0.801663 0.599682 0.050 Uiso 1 1 calc GR . . . .
C11 C 0.93962(10) 0.62655(16) 0.54680(4) 0.0332(5) Uani 1 1 d . . . . .
H11A H 0.978439 0.606383 0.559736 0.050 Uiso 1 1 calc GR . . . .
H11B H 0.952998 0.688777 0.535816 0.050 Uiso 1 1 calc GR . . . .
H11C H 0.928270 0.566630 0.534208 0.050 Uiso 1 1 calc GR . . . .
C12 C 0.79371(10) 0.70541(16) 0.54032(4) 0.0319(5) Uani 1 1 d . . . . .
H12A H 0.784599 0.647993 0.526713 0.048 Uiso 1 1 calc GR . . . .
H12B H 0.810338 0.768989 0.530681 0.048 Uiso 1 1 calc GR . . . .
H12C H 0.750614 0.722709 0.549564 0.048 Uiso 1 1 calc GR . . . .
C13 C 0.69532(11) -0.15418(17) 0.46031(4) 0.0315(5) Uani 1 1 d . . . . .
H13A H 0.741928 -0.174828 0.454713 0.047 Uiso 1 1 calc GR . . . .
H13B H 0.679953 -0.203581 0.474670 0.047 Uiso 1 1 calc GR . . . .
H13C H 0.696837 -0.081287 0.467824 0.047 Uiso 1 1 calc GR . . . .
C14 C 0.54469(10) -0.12461(16) 0.44227(4) 0.0328(5) Uani 1 1 d . . . . .
H14A H 0.544135 -0.049118 0.447751 0.049 Uiso 1 1 calc GR . . . .
H14B H 0.535090 -0.169337 0.458452 0.049 Uiso 1 1 calc GR . . . .
H14C H 0.508900 -0.137152 0.427375 0.049 Uiso 1 1 calc GR . . . .
C15 C 0.62841(11) -0.30380(15) 0.41841(5) 0.0332(5) Uani 1 1 d . . . . .
H15A H 0.594086 -0.312029 0.402771 0.050 Uiso 1 1 calc GR . . . .
H15B H 0.614482 -0.347552 0.434194 0.050 Uiso 1 1 calc GR . . . .
H15C H 0.674306 -0.327085 0.412603 0.050 Uiso 1 1 calc GR . . . .
C16 C 0.54182(12) -0.1500(2) 0.36373(5) 0.0505(7) Uani 1 1 d . . . . .
H16A H 0.566888 -0.216323 0.359971 0.076 Uiso 1 1 calc GR . . . .
H16B H 0.515370 -0.127237 0.346772 0.076 Uiso 1 1 calc GR . . . .
H16C H 0.509681 -0.162194 0.378735 0.076 Uiso 1 1 calc GR . . . .
C17 C 0.65876(11) -0.02319(17) 0.34320(4) 0.0325(5) Uani 1 1 d . . . . .
H17A H 0.700168 0.019726 0.348258 0.049 Uiso 1 1 calc GR . . . .
H17B H 0.630456 0.013889 0.328663 0.049 Uiso 1 1 calc GR . . . .
H17C H 0.673222 -0.092955 0.336165 0.049 Uiso 1 1 calc GR . . . .
C18 C 0.55719(14) 0.0842(2) 0.38007(5) 0.0603(8) Uani 1 1 d . . . . .
H18A H 0.529587 0.101822 0.362967 0.091 Uiso 1 1 calc GR . . . .
H18B H 0.590223 0.142157 0.384487 0.091 Uiso 1 1 calc GR . . . .
H18C H 0.526057 0.075045 0.395550 0.091 Uiso 1 1 calc GR . . . .
C19 C 0.86927(11) -0.28267(14) 0.42131(4) 0.0304(4) Uani 1 1 d . . . . .
H19A H 0.895264 -0.277039 0.439349 0.046 Uiso 1 1 calc GR . . . .
H19B H 0.890091 -0.338597 0.410030 0.046 Uiso 1 1 calc GR . . . .
H19C H 0.820574 -0.300908 0.424423 0.046 Uiso 1 1 calc GR . . . .
C20 C 0.82471(11) -0.17092(17) 0.36795(4) 0.0347(5) Uani 1 1 d . . . . .
H20A H 0.846375 -0.229112 0.357737 0.052 Uiso 1 1 calc GR . . . .
H20B H 0.826529 -0.104819 0.357018 0.052 Uiso 1 1 calc GR . . . .
H20C H 0.775984 -0.189038 0.371048 0.052 Uiso 1 1 calc GR . . . .
C21 C 0.96701(9) -0.13040(16) 0.39469(4) 0.0301(4) Uani 1 1 d . . . . .
H21A H 0.971895 -0.063094 0.384480 0.045 Uiso 1 1 calc GR . . . .
H21B H 0.983057 -0.189801 0.383279 0.045 Uiso 1 1 calc GR . . . .
H21C H 0.995161 -0.127350 0.412264 0.045 Uiso 1 1 calc GR . . . .
C22 C 0.95951(10) 0.08107(17) 0.44554(4) 0.0302(4) Uani 1 1 d . . . . .
H22A H 0.950721 0.139415 0.432175 0.045 Uiso 1 1 calc GR . . . .
H22B H 0.994199 0.032081 0.438281 0.045 Uiso 1 1 calc GR . . . .
H22C H 0.977114 0.110593 0.463456 0.045 Uiso 1 1 calc GR . . . .
C23 C 0.81651(9) 0.10636(15) 0.46624(4) 0.0245(4) Uani 1 1 d . . . . .
H23A H 0.838961 0.136318 0.483286 0.037 Uiso 1 1 calc GR . . . .
H23B H 0.772844 0.071195 0.470809 0.037 Uiso 1 1 calc GR . . . .
H23C H 0.806532 0.163916 0.452754 0.037 Uiso 1 1 calc GR . . . .
C24 C 0.89888(11) -0.09488(16) 0.47864(4) 0.0313(4) Uani 1 1 d . . . . .
H24A H 0.857493 -0.137436 0.482429 0.047 Uiso 1 1 calc GR . . . .
H24B H 0.915326 -0.057997 0.495751 0.047 Uiso 1 1 calc GR . . . .
H24C H 0.935744 -0.142046 0.472287 0.047 Uiso 1 1 calc GR . . . .
C25 C 0.70353(9) 0.66350(14) 0.29924(4) 0.0219(4) Uani 1 1 d . . . . .
H25A H 0.699136 0.591535 0.307063 0.033 Uiso 1 1 calc GR . . . .
H25B H 0.693435 0.716705 0.313526 0.033 Uiso 1 1 calc GR . . . .
H25C H 0.751139 0.673939 0.293172 0.033 Uiso 1 1 calc GR . . . .
C26 C 0.65345(10) 0.81923(14) 0.25552(4) 0.0265(4) Uani 1 1 d . . . . .
H26A H 0.649046 0.869988 0.270927 0.040 Uiso 1 1 calc GR . . . .
H26B H 0.618102 0.835168 0.240685 0.040 Uiso 1 1 calc GR . . . .
H26C H 0.700021 0.825469 0.248086 0.040 Uiso 1 1 calc GR . . . .
C27 C 0.55040(9) 0.67755(15) 0.28289(4) 0.0254(4) Uani 1 1 d . . . . .
H27A H 0.516035 0.698464 0.268125 0.038 Uiso 1 1 calc GR . . . .
H27B H 0.548592 0.727900 0.298517 0.038 Uiso 1 1 calc GR . . . .
H27C H 0.539808 0.605337 0.289412 0.038 Uiso 1 1 calc GR . . . .
C28 C 0.51171(11) 0.48606(19) 0.22972(5) 0.0418(5) Uani 1 1 d . . . . .
H28A H 0.526111 0.417801 0.238221 0.063 Uiso 1 1 calc GR . . . .
H28B H 0.479256 0.472671 0.213707 0.063 Uiso 1 1 calc GR . . . .
H28C H 0.488652 0.529827 0.243541 0.063 Uiso 1 1 calc GR . . . .
C29 C 0.55717(13) 0.68423(19) 0.20054(5) 0.0486(6) Uani 1 1 d . . . . .
H29A H 0.537425 0.730705 0.214637 0.073 Uiso 1 1 calc GR . . . .
H29B H 0.520945 0.666303 0.186221 0.073 Uiso 1 1 calc GR . . . .
H29C H 0.595532 0.721419 0.191830 0.073 Uiso 1 1 calc GR . . . .
C30 C 0.62467(11) 0.4716(2) 0.18980(5) 0.0497(7) Uani 1 1 d . . . . .
H30A H 0.635218 0.400622 0.197551 0.075 Uiso 1 1 calc GR . . . .
H30B H 0.667229 0.503163 0.182790 0.075 Uiso 1 1 calc GR . . . .
H30C H 0.589420 0.465179 0.174433 0.075 Uiso 1 1 calc GR . . . .
C31 C 0.96424(9) 0.44011(15) 0.27307(4) 0.0259(4) Uani 1 1 d . . . . .
H31A H 0.953707 0.378929 0.260809 0.039 Uiso 1 1 calc GR . . . .
H31B H 0.988761 0.415223 0.290260 0.039 Uiso 1 1 calc GR . . . .
H31C H 0.993802 0.490925 0.263484 0.039 Uiso 1 1 calc GR . . . .
C32 C 0.82655(9) 0.40218(14) 0.29840(4) 0.0229(4) Uani 1 1 d . . . . .
H32A H 0.853342 0.369519 0.314093 0.034 Uiso 1 1 calc GR . . . .
H32B H 0.814008 0.347212 0.284479 0.034 Uiso 1 1 calc GR . . . .
H32C H 0.784022 0.434560 0.305199 0.034 Uiso 1 1 calc GR . . . .
C33 C 0.90790(10) 0.60546(15) 0.31026(4) 0.0264(4) Uani 1 1 d . . . . .
H33A H 0.944118 0.652855 0.303481 0.040 Uiso 1 1 calc GR . . . .
H33B H 0.926300 0.566384 0.326734 0.040 Uiso 1 1 calc GR . . . .
H33C H 0.867509 0.648104 0.315295 0.040 Uiso 1 1 calc GR . . . .
C34 C 0.86843(10) 0.79934(14) 0.25621(4) 0.0254(4) Uani 1 1 d . . . . .
H34A H 0.822782 0.814162 0.263730 0.038 Uiso 1 1 calc GR . . . .
H34B H 0.881588 0.858518 0.244109 0.038 Uiso 1 1 calc GR . . . .
H34C H 0.903375 0.791734 0.271647 0.038 Uiso 1 1 calc GR . . . .
C35 C 0.95309(9) 0.65403(15) 0.22162(4) 0.0275(4) Uani 1 1 d . . . . .
H35A H 0.987892 0.654369 0.237245 0.041 Uiso 1 1 calc GR . . . .
H35B H 0.962815 0.712626 0.208777 0.041 Uiso 1 1 calc GR . . . .
H35C H 0.955206 0.585717 0.211664 0.041 Uiso 1 1 calc GR . . . .
C36 C 0.80395(10) 0.69660(15) 0.20405(4) 0.0261(4) Uani 1 1 d . . . . .
H36A H 0.802711 0.633030 0.192069 0.039 Uiso 1 1 calc GR . . . .
H36B H 0.820943 0.757834 0.193552 0.039 Uiso 1 1 calc GR . . . .
H36C H 0.756894 0.711818 0.210126 0.039 Uiso 1 1 calc GR . . . .
C37 C 0.90634(10) 0.27791(16) 0.54598(4) 0.0317(5) Uani 1 1 d . . . . .
H37A H 0.947516 0.254633 0.557628 0.038 Uiso 1 1 calc R . . . .
H37B H 0.879522 0.329563 0.556900 0.038 Uiso 1 1 calc R . . . .
C38 C 0.92911(9) 0.32915(16) 0.51994(5) 0.0332(5) Uani 1 1 d . . . . .
H38A H 0.965620 0.383142 0.524483 0.040 Uiso 1 1 calc R . . . .
H38B H 0.948827 0.274693 0.507537 0.040 Uiso 1 1 calc R . . . .
C39 C 0.88717(11) 0.42898(17) 0.48089(4) 0.0342(5) Uani 1 1 d . . . . .
H39A H 0.906836 0.375857 0.468097 0.041 Uiso 1 1 calc R . . . .
H39B H 0.922390 0.485659 0.484619 0.041 Uiso 1 1 calc R . . . .
C40 C 0.82215(12) 0.47622(15) 0.46789(4) 0.0343(5) Uani 1 1 d . . . . .
H40A H 0.800001 0.524007 0.481383 0.041 Uiso 1 1 calc R . . . .
H40B H 0.833223 0.518766 0.451235 0.041 Uiso 1 1 calc R . . . .
C41 C 0.71632(11) 0.42626(16) 0.44405(4) 0.0335(5) Uani 1 1 d . . . . .
H41A H 0.730663 0.464827 0.427200 0.040 Uiso 1 1 calc R . . . .
H41B H 0.688470 0.475593 0.455254 0.040 Uiso 1 1 calc R . . . .
C42 C 0.67385(10) 0.33077(18) 0.43575(4) 0.0320(5) Uani 1 1 d . . . . .
H42A H 0.634055 0.352387 0.423118 0.038 Uiso 1 1 calc R . . . .
H42B H 0.702722 0.279085 0.425708 0.038 Uiso 1 1 calc R . . . .
C43 C 0.60585(10) 0.19276(17) 0.45409(4) 0.0306(5) Uani 1 1 d . . . . .
H43A H 0.632370 0.138081 0.444045 0.037 Uiso 1 1 calc R . . . .
H43B H 0.565147 0.214604 0.441972 0.037 Uiso 1 1 calc R . . . .
C44 C 0.58197(9) 0.14783(16) 0.48084(4) 0.0309(5) Uani 1 1 d . . . . .
H44A H 0.560927 0.204856 0.492059 0.037 Uiso 1 1 calc R . . . .
H44B H 0.546412 0.091731 0.477002 0.037 Uiso 1 1 calc R . . . .
C45 C 0.68944(12) -0.00551(15) 0.53141(4) 0.0344(5) Uani 1 1 d . . . . .
H45A H 0.678858 -0.054339 0.546925 0.041 Uiso 1 1 calc R . . . .
H45B H 0.712931 -0.047112 0.516974 0.041 Uiso 1 1 calc R . . . .
C46 C 0.62382(11) 0.04237(17) 0.51926(4) 0.0342(5) Uani 1 1 d . . . . .
H46A H 0.590297 -0.014682 0.513616 0.041 Uiso 1 1 calc R . . . .
H46B H 0.602128 0.088511 0.533242 0.041 Uiso 1 1 calc R . . . .
C47 C 0.79851(11) 0.03967(17) 0.55275(4) 0.0355(5) Uani 1 1 d . . . . .
H47A H 0.822804 -0.000644 0.538300 0.043 Uiso 1 1 calc R . . . .
H47B H 0.790648 -0.009080 0.568592 0.043 Uiso 1 1 calc R . . . .
C48 C 0.84170(11) 0.13230(18) 0.56248(4) 0.0350(5) Uani 1 1 d . . . . .
H48A H 0.813984 0.180317 0.574097 0.042 Uiso 1 1 calc R . . . .
H48B H 0.882674 0.107044 0.573945 0.042 Uiso 1 1 calc R . . . .
C49 C 0.91867(9) 0.11058(15) 0.34020(4) 0.0245(4) Uani 1 1 d . . . . .
H49A H 0.945399 0.160326 0.328680 0.029 Uiso 1 1 calc R . . . .
H49B H 0.943857 0.041508 0.341309 0.029 Uiso 1 1 calc R . . . .
C50 C 0.91228(9) 0.15576(14) 0.36888(4) 0.0209(4) Uani 1 1 d . . . . .
H50A H 0.880796 0.110728 0.379714 0.025 Uiso 1 1 calc R . . . .
H50B H 0.958569 0.157737 0.378875 0.025 Uiso 1 1 calc R . . . .
C51 C 0.87927(9) 0.31278(14) 0.39225(4) 0.0218(4) Uani 1 1 d . . . . .
H51A H 0.925570 0.315946 0.402215 0.026 Uiso 1 1 calc R . . . .
H51B H 0.847116 0.272568 0.403965 0.026 Uiso 1 1 calc R . . . .
C52 C 0.85198(9) 0.42362(14) 0.38695(4) 0.0229(4) Uani 1 1 d . . . . .
H52A H 0.856606 0.466576 0.404300 0.028 Uiso 1 1 calc R . . . .
H52B H 0.879034 0.459072 0.372465 0.028 Uiso 1 1 calc R . . . .
C53 C 0.75209(10) 0.51764(14) 0.37000(4) 0.0223(4) Uani 1 1 d . . . . .
H53A H 0.775517 0.545858 0.353545 0.027 Uiso 1 1 calc R . . . .
H53B H 0.759203 0.569090 0.385583 0.027 Uiso 1 1 calc R . . . .
C54 C 0.67579(10) 0.50313(14) 0.36315(4) 0.0246(4) Uani 1 1 d . . . . .
H54A H 0.652748 0.471536 0.379285 0.030 Uiso 1 1 calc R . . . .
H54B H 0.653713 0.573028 0.358738 0.030 Uiso 1 1 calc R . . . .
C55 C 0.59814(9) 0.41642(15) 0.33037(4) 0.0267(4) Uani 1 1 d . . . . .
H55A H 0.571521 0.484124 0.330992 0.032 Uiso 1 1 calc R . . . .
H55B H 0.576063 0.363688 0.342596 0.032 Uiso 1 1 calc R . . . .
C56 C 0.59804(9) 0.37537(15) 0.30111(4) 0.0260(4) Uani 1 1 d . . . . .
H56A H 0.549476 0.367978 0.293459 0.031 Uiso 1 1 calc R . . . .
H56B H 0.622736 0.426246 0.289183 0.031 Uiso 1 1 calc R . . . .
C57 C 0.64423(10) 0.24053(16) 0.27340(4) 0.0274(4) Uani 1 1 d . . . . .
H57A H 0.675357 0.292137 0.264455 0.033 Uiso 1 1 calc R . . . .
H57B H 0.599583 0.237737 0.262217 0.033 Uiso 1 1 calc R . . . .
C58 C 0.67721(10) 0.13248(16) 0.27431(4) 0.0274(4) Uani 1 1 d . . . . .
H58A H 0.647125 0.081581 0.284031 0.033 Uiso 1 1 calc R . . . .
H58B H 0.682867 0.105999 0.255058 0.033 Uiso 1 1 calc R . . . .
C59 C 0.85324(10) 0.06085(16) 0.29957(4) 0.0283(4) Uani 1 1 d . . . . .
H59A H 0.880904 -0.005750 0.298578 0.034 Uiso 1 1 calc R . . . .
H59B H 0.875739 0.116303 0.288294 0.034 Uiso 1 1 calc R . . . .
C60 C 0.78029(10) 0.04149(15) 0.28835(4) 0.0278(4) Uani 1 1 d . . . . .
H60A H 0.780878 0.013736 0.268998 0.033 Uiso 1 1 calc R . . . .
H60B H 0.757201 -0.012088 0.300013 0.033 Uiso 1 1 calc R . . . .
C61 C 0.91398(10) 0.41523(18) 0.17186(4) 0.0335(5) Uani 1 1 d . . . . .
H61A H 0.943046 0.480603 0.173130 0.040 Uiso 1 1 calc R . . . .
H61B H 0.933242 0.367344 0.157665 0.040 Uiso 1 1 calc R . . . .
C62 C 0.91497(10) 0.36026(16) 0.19955(4) 0.0286(4) Uani 1 1 d . . . . .
H62A H 0.963648 0.351732 0.206971 0.034 Uiso 1 1 calc R . . . .
H62B H 0.889262 0.403402 0.213031 0.034 Uiso 1 1 calc R . . . .
C63 C 0.76454(12) 0.51844(16) 0.13059(4) 0.0362(5) Uani 1 1 d . . . . .
H63A H 0.738932 0.551661 0.145836 0.043 Uiso 1 1 calc R . . . .
H63B H 0.759495 0.564741 0.113848 0.043 Uiso 1 1 calc R . . . .
C64 C 0.83962(12) 0.50537(17) 0.13925(4) 0.0382(5) Uani 1 1 d . . . . .
H64A H 0.864644 0.469647 0.124212 0.046 Uiso 1 1 calc R . . . .
H64B H 0.861254 0.576231 0.142795 0.046 Uiso 1 1 calc R . . . .
C65 C 0.66966(10) 0.41785(15) 0.11130(4) 0.0287(4) Uani 1 1 d . . . . .
H65A H 0.670961 0.455675 0.093167 0.034 Uiso 1 1 calc R . . . .
H65B H 0.637308 0.456516 0.123264 0.034 Uiso 1 1 calc R . . . .
C66 C 0.64540(10) 0.30556(15) 0.10680(4) 0.0258(4) Uani 1 1 d . . . . .
H66A H 0.600997 0.304915 0.095433 0.031 Uiso 1 1 calc R . . . .
H66B H 0.680519 0.264634 0.096701 0.031 Uiso 1 1 calc R . . . .
C67 C 0.60322(9) 0.15608(15) 0.13064(4) 0.0265(4) Uani 1 1 d . . . . .
H67A H 0.630697 0.109168 0.118642 0.032 Uiso 1 1 calc R . . . .
H67B H 0.555735 0.163609 0.121890 0.032 Uiso 1 1 calc R . . . .
C68 C 0.59939(10) 0.10811(16) 0.15916(4) 0.0306(4) Uani 1 1 d . . . . .
H68A H 0.575096 0.157532 0.171613 0.037 Uiso 1 1 calc R . . . .
H68B H 0.573138 0.039982 0.158088 0.037 Uiso 1 1 calc R . . . .
C69 C 0.67265(12) 0.02215(16) 0.19383(4) 0.0330(5) Uani 1 1 d . . . . .
H69A H 0.648867 -0.046664 0.189690 0.040 Uiso 1 1 calc R . . . .
H69B H 0.649695 0.056821 0.209567 0.040 Uiso 1 1 calc R . . . .
C70 C 0.74773(12) 0.00331(15) 0.20140(4) 0.0317(5) Uani 1 1 d . . . . .
H70A H 0.752523 -0.046929 0.217347 0.038 Uiso 1 1 calc R . . . .
H70B H 0.771151 -0.028292 0.185356 0.038 Uiso 1 1 calc R . . . .
C71 C 0.85154(10) 0.09344(16) 0.21595(4) 0.0313(4) Uani 1 1 d . . . . .
H71A H 0.875686 0.059604 0.200391 0.038 Uiso 1 1 calc R . . . .
H71B H 0.858611 0.047898 0.232747 0.038 Uiso 1 1 calc R . . . .
C72 C 0.88085(10) 0.20214(16) 0.22159(4) 0.0294(4) Uani 1 1 d . . . . .
H72A H 0.851325 0.241189 0.234606 0.035 Uiso 1 1 calc R . . . .
H72B H 0.928466 0.196233 0.230319 0.035 Uiso 1 1 calc R . . . .


_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 F1 1.8827(9) . ?
Fe1 N1 1.9661(13) . ?
Fe1 N2 1.9580(13) . ?
Fe2 F2 1.8839(10) . ?
Fe2 N3 1.9632(13) . ?
Fe2 N4 1.9657(14) . ?
Fe3 F3 1.8808(9) . ?
Fe3 N5 1.9728(13) . ?
Fe3 N6 1.9731(13) . ?
K1 F1 2.6102(10) . ?
K1 O1 2.8488(13) . ?
K1 O2 2.8328(13) . ?
K1 O3 2.9242(13) . ?
K1 O4 2.8970(13) . ?
K1 O5 2.8862(13) . ?
K1 O6 2.8284(12) . ?
K2 F2 2.6247(10) . ?
K2 O7 2.8224(12) . ?
K2 O8 2.8708(12) . ?
K2 O9 2.9200(12) . ?
K2 O10 2.8429(12) . ?
K2 O11 2.8328(12) . ?
K2 O12 2.8554(12) . ?
K3 F3 2.6524(10) . ?
K3 O13 2.7904(13) . ?
K3 O14 2.8054(12) . ?
K3 O15 2.9338(13) . ?
K3 O16 2.8778(12) . ?
K3 O17 2.8658(12) . ?
K3 O18 2.8320(13) . ?
Si1 N2 1.7079(15) . ?
Si1 C7 1.871(2) . ?
Si1 C8 1.8800(19) . ?
Si1 C9 1.8801(19) . ?
Si2 N2 1.7092(14) . ?
Si2 C10 1.8733(19) . ?
Si2 C11 1.8685(18) . ?
Si2 C12 1.872(2) . ?
Si3 N1 1.7121(14) . ?
Si3 C1 1.8730(19) . ?
Si3 C2 1.872(2) . ?
Si3 C3 1.867(2) . ?
Si4 N1 1.7020(14) . ?
Si4 C4 1.8841(18) . ?
Si4 C5 1.8709(19) . ?
Si4 C6 1.8801(19) . ?
Si5 N3 1.7114(14) . ?
Si5 C22 1.8798(19) . ?
Si5 C23 1.8697(18) . ?
Si5 C24 1.8797(19) . ?
Si6 N3 1.7062(14) . ?
Si6 C19 1.8769(19) . ?
Si6 C20 1.871(2) . ?
Si6 C21 1.8786(18) . ?
Si7 N4 1.7027(15) . ?
Si7 C13 1.867(2) . ?
Si7 C14 1.8819(18) . ?
Si7 C15 1.8780(19) . ?
Si8 N4 1.7100(15) . ?
Si8 C16 1.883(2) . ?
Si8 C17 1.869(2) . ?
Si8 C18 1.868(2) . ?
Si9 N5 1.7090(14) . ?
Si9 C31 1.8808(18) . ?
Si9 C32 1.8735(18) . ?
Si9 C33 1.8784(18) . ?
Si11 N6 1.7121(14) . ?
Si11 C25 1.8685(18) . ?
Si11 C26 1.8790(18) . ?
Si11 C27 1.8857(17) . ?
Si12 N5 1.7059(13) . ?
Si12 C34 1.8794(18) . ?
Si12 C35 1.8787(18) . ?
Si12 C36 1.8710(19) . ?
Si13 N6 1.7123(14) . ?
Si13 C28 1.884(2) . ?
Si13 C29 1.869(2) . ?
Si13 C30 1.861(2) . ?
O1 C37 1.419(2) . ?
O1 C48 1.425(2) . ?
O2 C38 1.423(2) . ?
O2 C39 1.418(2) . ?
O3 C40 1.420(2) . ?
O3 C41 1.421(2) . ?
O4 C42 1.426(2) . ?
O4 C43 1.418(2) . ?
O5 C44 1.421(2) . ?
O5 C46 1.416(2) . ?
O6 C45 1.425(2) . ?
O6 C47 1.421(2) . ?
O7 C49 1.423(2) . ?
O7 C59 1.420(2) . ?
O8 C58 1.421(2) . ?
O8 C60 1.418(2) . ?
O9 C56 1.423(2) . ?
O9 C57 1.422(2) . ?
O10 C54 1.420(2) . ?
O10 C55 1.423(2) . ?
O11 C52 1.425(2) . ?
O11 C53 1.424(2) . ?
O12 C50 1.425(2) . ?
O12 C51 1.420(2) . ?
O13 C62 1.427(2) . ?
O13 C72 1.413(2) . ?
O14 C61 1.413(2) . ?
O14 C64 1.424(2) . ?
O15 C63 1.422(2) . ?
O15 C65 1.426(2) . ?
O16 C66 1.421(2) . ?
O16 C67 1.424(2) . ?
O17 C68 1.416(2) . ?
O17 C69 1.426(2) . ?
O18 C70 1.419(2) . ?
O18 C71 1.429(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.95(2) . ?
C7 H7B 0.97(2) . ?
C7 H7C 0.99(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.486(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.491(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.490(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.490(3) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.489(3) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.487(3) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.495(2) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.499(2) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.497(3) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.492(3) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.492(3) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.496(3) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.493(3) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.490(3) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.492(3) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.497(3) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.488(3) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.491(3) . ?
C72 H72A 0.9900 . ?
C72 H72B 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
F1 Fe1 N1 111.37(5) . . ?
F1 Fe1 N2 117.35(5) . . ?
N2 Fe1 N1 131.01(6) . . ?
F2 Fe2 N3 116.28(5) . . ?
F2 Fe2 N4 113.38(5) . . ?
N3 Fe2 N4 129.94(6) . . ?
F3 Fe3 N5 113.41(5) . . ?
F3 Fe3 N6 118.12(5) . . ?
N5 Fe3 N6 128.36(6) . . ?
F1 K1 O1 74.75(3) . . ?
F1 K1 O2 82.45(3) . . ?
F1 K1 O3 120.89(4) . . ?
F1 K1 O4 133.55(3) . . ?
F1 K1 O5 119.57(3) . . ?
F1 K1 O6 82.54(3) . . ?
O1 K1 O3 111.71(4) . . ?
O1 K1 O4 151.69(4) . . ?
O1 K1 O5 112.94(4) . . ?
O2 K1 O1 60.14(4) . . ?
O2 K1 O3 58.05(4) . . ?
O2 K1 O4 115.46(4) . . ?
O2 K1 O5 155.70(4) . . ?
O4 K1 O3 57.42(4) . . ?
O5 K1 O3 111.19(4) . . ?
O5 K1 O4 58.19(4) . . ?
O6 K1 O1 60.52(4) . . ?
O6 K1 O2 120.65(4) . . ?
O6 K1 O3 153.97(4) . . ?
O6 K1 O4 116.24(4) . . ?
O6 K1 O5 58.14(4) . . ?
F2 K2 O7 87.39(3) . . ?
F2 K2 O8 125.21(4) . . ?
F2 K2 O9 128.59(3) . . ?
F2 K2 O10 115.23(3) . . ?
F2 K2 O11 82.58(3) . . ?
F2 K2 O12 76.00(3) . . ?
O7 K2 O8 58.30(3) . . ?
O7 K2 O9 116.18(4) . . ?
O7 K2 O10 155.48(4) . . ?
O7 K2 O11 119.91(4) . . ?
O7 K2 O12 59.69(3) . . ?
O8 K2 O9 57.94(4) . . ?
O10 K2 O8 109.84(4) . . ?
O10 K2 O9 57.86(3) . . ?
O10 K2 O12 114.51(4) . . ?
O11 K2 O8 150.14(4) . . ?
O11 K2 O9 115.98(4) . . ?
O11 K2 O10 58.22(3) . . ?
O11 K2 O12 60.38(3) . . ?
O12 K2 O8 111.68(4) . . ?
O12 K2 O9 155.38(4) . . ?
F3 K3 O13 76.93(3) . . ?
F3 K3 O14 85.21(3) . . ?
F3 K3 O15 121.78(3) . . ?
F3 K3 O16 131.22(3) . . ?
F3 K3 O17 115.07(3) . . ?
F3 K3 O18 80.62(3) . . ?
O13 K3 O14 61.15(4) . . ?
O13 K3 O15 111.66(4) . . ?
O13 K3 O16 151.84(4) . . ?
O13 K3 O17 113.89(4) . . ?
O13 K3 O18 61.37(4) . . ?
O14 K3 O15 57.09(4) . . ?
O14 K3 O16 115.00(4) . . ?
O14 K3 O17 158.31(4) . . ?
O14 K3 O18 122.49(4) . . ?
O16 K3 O15 57.91(4) . . ?
O17 K3 O15 112.51(4) . . ?
O17 K3 O16 58.18(4) . . ?
O18 K3 O15 155.81(4) . . ?
O18 K3 O16 116.06(4) . . ?
O18 K3 O17 58.00(4) . . ?
N2 Si1 C7 110.76(8) . . ?
N2 Si1 C8 113.52(8) . . ?
N2 Si1 C9 113.37(8) . . ?
C7 Si1 C8 107.01(10) . . ?
C7 Si1 C9 107.34(9) . . ?
C8 Si1 C9 104.35(9) . . ?
N2 Si2 C10 112.26(8) . . ?
N2 Si2 C11 113.28(8) . . ?
N2 Si2 C12 112.25(8) . . ?
C11 Si2 C10 107.06(10) . . ?
C11 Si2 C12 105.18(10) . . ?
C12 Si2 C10 106.27(10) . . ?
N1 Si3 C1 111.47(8) . . ?
N1 Si3 C2 112.09(8) . . ?
N1 Si3 C3 114.08(9) . . ?
C2 Si3 C1 106.82(9) . . ?
C3 Si3 C1 105.00(11) . . ?
C3 Si3 C2 106.85(12) . . ?
N1 Si4 C4 113.55(8) . . ?
N1 Si4 C5 110.89(8) . . ?
N1 Si4 C6 113.49(8) . . ?
C5 Si4 C4 107.75(9) . . ?
C5 Si4 C6 105.16(9) . . ?
C6 Si4 C4 105.46(9) . . ?
N3 Si5 C22 114.15(8) . . ?
N3 Si5 C23 111.29(7) . . ?
N3 Si5 C24 113.65(8) . . ?
C22 Si5 C24 104.83(9) . . ?
C23 Si5 C22 105.11(9) . . ?
C23 Si5 C24 107.13(9) . . ?
N3 Si6 C19 113.01(8) . . ?
N3 Si6 C20 111.67(8) . . ?
N3 Si6 C21 112.69(8) . . ?
C19 Si6 C21 105.94(9) . . ?
C20 Si6 C19 106.47(10) . . ?
C20 Si6 C21 106.57(10) . . ?
N4 Si7 C13 111.39(8) . . ?
N4 Si7 C14 112.53(9) . . ?
N4 Si7 C15 113.54(8) . . ?
C13 Si7 C14 106.41(10) . . ?
C13 Si7 C15 105.96(10) . . ?
C15 Si7 C14 106.50(9) . . ?
N4 Si8 C16 113.54(10) . . ?
N4 Si8 C17 111.62(8) . . ?
N4 Si8 C18 111.90(9) . . ?
C17 Si8 C16 103.82(10) . . ?
C18 Si8 C16 108.38(13) . . ?
C18 Si8 C17 107.08(12) . . ?
N5 Si9 C31 114.20(8) . . ?
N5 Si9 C32 110.98(7) . . ?
N5 Si9 C33 113.68(8) . . ?
C32 Si9 C31 105.83(9) . . ?
C32 Si9 C33 107.38(9) . . ?
C33 Si9 C31 104.14(9) . . ?
N6 Si11 C25 111.54(7) . . ?
N6 Si11 C26 113.42(8) . . ?
N6 Si11 C27 113.26(8) . . ?
C25 Si11 C26 105.65(9) . . ?
C25 Si11 C27 106.68(8) . . ?
C26 Si11 C27 105.71(8) . . ?
N5 Si12 C34 113.07(8) . . ?
N5 Si12 C35 113.52(8) . . ?
N5 Si12 C36 111.02(8) . . ?
C35 Si12 C34 105.35(8) . . ?
C36 Si12 C34 107.42(9) . . ?
C36 Si12 C35 105.97(9) . . ?
N6 Si13 C28 113.40(9) . . ?
N6 Si13 C29 112.56(9) . . ?
N6 Si13 C30 112.22(8) . . ?
C29 Si13 C28 105.88(11) . . ?
C30 Si13 C28 104.49(11) . . ?
C30 Si13 C29 107.72(12) . . ?
Fe1 F1 K1 139.31(5) . . ?
Fe2 F2 K2 143.21(5) . . ?
Fe3 F3 K3 139.43(5) . . ?
C37 O1 K1 107.02(10) . . ?
C37 O1 C48 112.09(15) . . ?
C48 O1 K1 107.09(10) . . ?
C38 O2 K1 115.74(11) . . ?
C39 O2 K1 119.82(11) . . ?
C39 O2 C38 112.27(15) . . ?
C40 O3 K1 109.81(10) . . ?
C40 O3 C41 112.96(15) . . ?
C41 O3 K1 113.19(11) . . ?
C42 O4 K1 118.69(11) . . ?
C43 O4 K1 117.14(10) . . ?
C43 O4 C42 111.97(14) . . ?
C44 O5 K1 110.45(10) . . ?
C46 O5 K1 112.39(10) . . ?
C46 O5 C44 113.57(15) . . ?
C45 O6 K1 119.06(10) . . ?
C47 O6 K1 115.10(11) . . ?
C47 O6 C45 111.75(15) . . ?
C49 O7 K2 117.25(10) . . ?
C59 O7 K2 119.41(10) . . ?
C59 O7 C49 111.60(13) . . ?
C58 O8 K2 116.28(10) . . ?
C60 O8 K2 113.68(10) . . ?
C60 O8 C58 111.99(14) . . ?
C56 O9 K2 117.34(10) . . ?
C57 O9 K2 116.27(10) . . ?
C57 O9 C56 110.98(14) . . ?
C54 O10 K2 116.68(10) . . ?
C54 O10 C55 113.38(13) . . ?
C55 O10 K2 111.75(10) . . ?
C52 O11 K2 115.48(9) . . ?
C53 O11 K2 117.50(9) . . ?
C53 O11 C52 111.96(13) . . ?
C50 O12 K2 106.66(9) . . ?
C51 O12 K2 106.44(9) . . ?
C51 O12 C50 112.18(13) . . ?
C62 O13 K3 109.16(10) . . ?
C72 O13 K3 107.46(10) . . ?
C72 O13 C62 111.56(14) . . ?
C61 O14 K3 114.81(11) . . ?
C61 O14 C64 112.16(15) . . ?
C64 O14 K3 122.37(11) . . ?
C63 O15 K3 109.18(10) . . ?
C63 O15 C65 112.34(15) . . ?
C65 O15 K3 113.35(10) . . ?
C66 O16 K3 117.28(10) . . ?
C66 O16 C67 111.63(14) . . ?
C67 O16 K3 118.10(10) . . ?
C68 O17 K3 111.45(10) . . ?
C68 O17 C69 113.94(14) . . ?
C69 O17 K3 114.56(10) . . ?
C70 O18 K3 119.14(11) . . ?
C70 O18 C71 112.38(15) . . ?
C71 O18 K3 113.31(10) . . ?
Si3 N1 Fe1 112.97(7) . . ?
Si4 N1 Fe1 121.05(8) . . ?
Si4 N1 Si3 125.95(8) . . ?
Si1 N2 Fe1 118.08(7) . . ?
Si1 N2 Si2 126.45(8) . . ?
Si2 N2 Fe1 115.46(8) . . ?
Si5 N3 Fe2 119.22(7) . . ?
Si6 N3 Fe2 115.02(7) . . ?
Si6 N3 Si5 125.57(8) . . ?
Si7 N4 Fe2 120.78(8) . . ?
Si7 N4 Si8 124.27(8) . . ?
Si8 N4 Fe2 114.68(8) . . ?
Si9 N5 Fe3 119.21(7) . . ?
Si12 N5 Fe3 114.81(7) . . ?
Si12 N5 Si9 125.93(8) . . ?
Si11 N6 Fe3 119.63(7) . . ?
Si11 N6 Si13 121.73(8) . . ?
Si13 N6 Fe3 118.21(7) . . ?
Si3 C1 H1A 109.5 . . ?
Si3 C1 H1B 109.5 . . ?
Si3 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si3 C2 H2A 109.5 . . ?
Si3 C2 H2B 109.5 . . ?
Si3 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si3 C3 H3A 109.5 . . ?
Si3 C3 H3B 109.5 . . ?
Si3 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si4 C4 H4A 109.5 . . ?
Si4 C4 H4B 109.5 . . ?
Si4 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si4 C5 H5A 109.5 . . ?
Si4 C5 H5B 109.5 . . ?
Si4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si4 C6 H6A 109.5 . . ?
Si4 C6 H6B 109.5 . . ?
Si4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
K3 C7 H7A 61.5(13) 4_566 . ?
K3 C7 H7B 89.4(13) 4_566 . ?
K3 C7 H7C 59.7(13) 4_566 . ?
Si1 C7 K3 159.93(10) . 4_566 ?
Si1 C7 H7A 111.4(13) . . ?
Si1 C7 H7B 110.5(13) . . ?
Si1 C7 H7C 109.3(13) . . ?
H7A C7 H7B 109.7(18) . . ?
H7A C7 H7C 107.3(18) . . ?
H7B C7 H7C 108.5(18) . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si1 C9 H9A 109.5 . . ?
Si1 C9 H9B 109.5 . . ?
Si1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si2 C11 H11A 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
Si2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si2 C12 H12A 109.5 . . ?
Si2 C12 H12B 109.5 . . ?
Si2 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si7 C13 H13A 109.5 . . ?
Si7 C13 H13B 109.5 . . ?
Si7 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si7 C14 H14A 109.5 . . ?
Si7 C14 H14B 109.5 . . ?
Si7 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si7 C15 H15A 109.5 . . ?
Si7 C15 H15B 109.5 . . ?
Si7 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si8 C16 H16A 109.5 . . ?
Si8 C16 H16B 109.5 . . ?
Si8 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si8 C17 H17A 109.5 . . ?
Si8 C17 H17B 109.5 . . ?
Si8 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si8 C18 H18A 109.5 . . ?
Si8 C18 H18B 109.5 . . ?
Si8 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si6 C19 H19A 109.5 . . ?
Si6 C19 H19B 109.5 . . ?
Si6 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si6 C20 H20A 109.5 . . ?
Si6 C20 H20B 109.5 . . ?
Si6 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si6 C21 H21A 109.5 . . ?
Si6 C21 H21B 109.5 . . ?
Si6 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si5 C22 H22A 109.5 . . ?
Si5 C22 H22B 109.5 . . ?
Si5 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si5 C23 H23A 109.5 . . ?
Si5 C23 H23B 109.5 . . ?
Si5 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si5 C24 H24A 109.5 . . ?
Si5 C24 H24B 109.5 . . ?
Si5 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si11 C25 H25A 109.5 . . ?
Si11 C25 H25B 109.5 . . ?
Si11 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si11 C26 H26A 109.5 . . ?
Si11 C26 H26B 109.5 . . ?
Si11 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si11 C27 H27A 109.5 . . ?
Si11 C27 H27B 109.5 . . ?
Si11 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si13 C28 H28A 109.5 . . ?
Si13 C28 H28B 109.5 . . ?
Si13 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si13 C29 H29A 109.5 . . ?
Si13 C29 H29B 109.5 . . ?
Si13 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si13 C30 H30A 109.5 . . ?
Si13 C30 H30B 109.5 . . ?
Si13 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si9 C31 H31A 109.5 . . ?
Si9 C31 H31B 109.5 . . ?
Si9 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si9 C32 H32A 109.5 . . ?
Si9 C32 H32B 109.5 . . ?
Si9 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si9 C33 H33A 109.5 . . ?
Si9 C33 H33B 109.5 . . ?
Si9 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si12 C34 H34A 109.5 . . ?
Si12 C34 H34B 109.5 . . ?
Si12 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si12 C35 H35A 109.5 . . ?
Si12 C35 H35B 109.5 . . ?
Si12 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si12 C36 H36A 109.5 . . ?
Si12 C36 H36B 109.5 . . ?
Si12 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O1 C37 H37A 110.0 . . ?
O1 C37 H37B 110.0 . . ?
O1 C37 C38 108.48(16) . . ?
H37A C37 H37B 108.4 . . ?
C38 C37 H37A 110.0 . . ?
C38 C37 H37B 110.0 . . ?
O2 C38 C37 108.49(15) . . ?
O2 C38 H38A 110.0 . . ?
O2 C38 H38B 110.0 . . ?
C37 C38 H38A 110.0 . . ?
C37 C38 H38B 110.0 . . ?
H38A C38 H38B 108.4 . . ?
O2 C39 H39A 110.1 . . ?
O2 C39 H39B 110.1 . . ?
O2 C39 C40 108.19(15) . . ?
H39A C39 H39B 108.4 . . ?
C40 C39 H39A 110.1 . . ?
C40 C39 H39B 110.1 . . ?
O3 C40 C39 108.19(16) . . ?
O3 C40 H40A 110.1 . . ?
O3 C40 H40B 110.1 . . ?
C39 C40 H40A 110.1 . . ?
C39 C40 H40B 110.1 . . ?
H40A C40 H40B 108.4 . . ?
O3 C41 H41A 110.0 . . ?
O3 C41 H41B 110.0 . . ?
O3 C41 C42 108.46(15) . . ?
H41A C41 H41B 108.4 . . ?
C42 C41 H41A 110.0 . . ?
C42 C41 H41B 110.0 . . ?
O4 C42 C41 108.59(15) . . ?
O4 C42 H42A 110.0 . . ?
O4 C42 H42B 110.0 . . ?
C41 C42 H42A 110.0 . . ?
C41 C42 H42B 110.0 . . ?
H42A C42 H42B 108.4 . . ?
O4 C43 H43A 110.0 . . ?
O4 C43 H43B 110.0 . . ?
O4 C43 C44 108.38(15) . . ?
H43A C43 H43B 108.4 . . ?
C44 C43 H43A 110.0 . . ?
C44 C43 H43B 110.0 . . ?
O5 C44 C43 107.87(15) . . ?
O5 C44 H44A 110.1 . . ?
O5 C44 H44B 110.1 . . ?
C43 C44 H44A 110.1 . . ?
C43 C44 H44B 110.1 . . ?
H44A C44 H44B 108.4 . . ?
O6 C45 H45A 110.0 . . ?
O6 C45 H45B 110.0 . . ?
O6 C45 C46 108.32(16) . . ?
H45A C45 H45B 108.4 . . ?
C46 C45 H45A 110.0 . . ?
C46 C45 H45B 110.0 . . ?
O5 C46 C45 107.81(15) . . ?
O5 C46 H46A 110.1 . . ?
O5 C46 H46B 110.1 . . ?
C45 C46 H46A 110.1 . . ?
C45 C46 H46B 110.1 . . ?
H46A C46 H46B 108.5 . . ?
O6 C47 H47A 110.0 . . ?
O6 C47 H47B 110.0 . . ?
O6 C47 C48 108.42(16) . . ?
H47A C47 H47B 108.4 . . ?
C48 C47 H47A 110.0 . . ?
C48 C47 H47B 110.0 . . ?
O1 C48 C47 108.36(16) . . ?
O1 C48 H48A 110.0 . . ?
O1 C48 H48B 110.0 . . ?
C47 C48 H48A 110.0 . . ?
C47 C48 H48B 110.0 . . ?
H48A C48 H48B 108.4 . . ?
O7 C49 H49A 109.9 . . ?
O7 C49 H49B 109.9 . . ?
O7 C49 C50 108.88(14) . . ?
H49A C49 H49B 108.3 . . ?
C50 C49 H49A 109.9 . . ?
C50 C49 H49B 109.9 . . ?
O12 C50 C49 107.88(14) . . ?
O12 C50 H50A 110.1 . . ?
O12 C50 H50B 110.1 . . ?
C49 C50 H50A 110.1 . . ?
C49 C50 H50B 110.1 . . ?
H50A C50 H50B 108.4 . . ?
O12 C51 H51A 110.1 . . ?
O12 C51 H51B 110.1 . . ?
O12 C51 C52 108.04(14) . . ?
H51A C51 H51B 108.4 . . ?
C52 C51 H51A 110.1 . . ?
C52 C51 H51B 110.1 . . ?
O11 C52 C51 108.41(14) . . ?
O11 C52 H52A 110.0 . . ?
O11 C52 H52B 110.0 . . ?
C51 C52 H52A 110.0 . . ?
C51 C52 H52B 110.0 . . ?
H52A C52 H52B 108.4 . . ?
O11 C53 H53A 110.1 . . ?
O11 C53 H53B 110.1 . . ?
O11 C53 C54 107.94(14) . . ?
H53A C53 H53B 108.4 . . ?
C54 C53 H53A 110.1 . . ?
C54 C53 H53B 110.1 . . ?
O10 C54 C53 107.75(14) . . ?
O10 C54 H54A 110.2 . . ?
O10 C54 H54B 110.2 . . ?
C53 C54 H54A 110.2 . . ?
C53 C54 H54B 110.2 . . ?
H54A C54 H54B 108.5 . . ?
O10 C55 H55A 110.1 . . ?
O10 C55 H55B 110.1 . . ?
O10 C55 C56 107.90(14) . . ?
H55A C55 H55B 108.4 . . ?
C56 C55 H55A 110.1 . . ?
C56 C55 H55B 110.1 . . ?
O9 C56 C55 108.94(15) . . ?
O9 C56 H56A 109.9 . . ?
O9 C56 H56B 109.9 . . ?
C55 C56 H56A 109.9 . . ?
C55 C56 H56B 109.9 . . ?
H56A C56 H56B 108.3 . . ?
O9 C57 H57A 109.8 . . ?
O9 C57 H57B 109.8 . . ?
O9 C57 C58 109.20(15) . . ?
H57A C57 H57B 108.3 . . ?
C58 C57 H57A 109.8 . . ?
C58 C57 H57B 109.8 . . ?
O8 C58 C57 108.98(15) . . ?
O8 C58 H58A 109.9 . . ?
O8 C58 H58B 109.9 . . ?
C57 C58 H58A 109.9 . . ?
C57 C58 H58B 109.9 . . ?
H58A C58 H58B 108.3 . . ?
O7 C59 H59A 110.0 . . ?
O7 C59 H59B 110.0 . . ?
O7 C59 C60 108.54(14) . . ?
H59A C59 H59B 108.4 . . ?
C60 C59 H59A 110.0 . . ?
C60 C59 H59B 110.0 . . ?
O8 C60 C59 108.35(15) . . ?
O8 C60 H60A 110.0 . . ?
O8 C60 H60B 110.0 . . ?
C59 C60 H60A 110.0 . . ?
C59 C60 H60B 110.0 . . ?
H60A C60 H60B 108.4 . . ?
O14 C61 H61A 110.0 . . ?
O14 C61 H61B 110.0 . . ?
O14 C61 C62 108.64(15) . . ?
H61A C61 H61B 108.3 . . ?
C62 C61 H61A 110.0 . . ?
C62 C61 H61B 110.0 . . ?
O13 C62 C61 108.57(15) . . ?
O13 C62 H62A 110.0 . . ?
O13 C62 H62B 110.0 . . ?
C61 C62 H62A 110.0 . . ?
C61 C62 H62B 110.0 . . ?
H62A C62 H62B 108.4 . . ?
O15 C63 H63A 110.3 . . ?
O15 C63 H63B 110.3 . . ?
O15 C63 C64 107.03(17) . . ?
H63A C63 H63B 108.6 . . ?
C64 C63 H63A 110.3 . . ?
C64 C63 H63B 110.3 . . ?
O14 C64 C63 108.44(16) . . ?
O14 C64 H64A 110.0 . . ?
O14 C64 H64B 110.0 . . ?
C63 C64 H64A 110.0 . . ?
C63 C64 H64B 110.0 . . ?
H64A C64 H64B 108.4 . . ?
O15 C65 H65A 110.1 . . ?
O15 C65 H65B 110.1 . . ?
O15 C65 C66 108.09(15) . . ?
H65A C65 H65B 108.4 . . ?
C66 C65 H65A 110.1 . . ?
C66 C65 H65B 110.1 . . ?
O16 C66 C65 108.43(14) . . ?
O16 C66 H66A 110.0 . . ?
O16 C66 H66B 110.0 . . ?
C65 C66 H66A 110.0 . . ?
C65 C66 H66B 110.0 . . ?
H66A C66 H66B 108.4 . . ?
O16 C67 H67A 110.0 . . ?
O16 C67 H67B 110.0 . . ?
O16 C67 C68 108.49(15) . . ?
H67A C67 H67B 108.4 . . ?
C68 C67 H67A 110.0 . . ?
C68 C67 H67B 110.0 . . ?
O17 C68 C67 108.07(14) . . ?
O17 C68 H68A 110.1 . . ?
O17 C68 H68B 110.1 . . ?
C67 C68 H68A 110.1 . . ?
C67 C68 H68B 110.1 . . ?
H68A C68 H68B 108.4 . . ?
O17 C69 H69A 110.1 . . ?
O17 C69 H69B 110.1 . . ?
O17 C69 C70 108.04(15) . . ?
H69A C69 H69B 108.4 . . ?
C70 C69 H69A 110.1 . . ?
C70 C69 H69B 110.1 . . ?
O18 C70 C69 108.17(16) . . ?
O18 C70 H70A 110.1 . . ?
O18 C70 H70B 110.1 . . ?
C69 C70 H70A 110.1 . . ?
C69 C70 H70B 110.1 . . ?
H70A C70 H70B 108.4 . . ?
O18 C71 H71A 109.9 . . ?
O18 C71 H71B 109.9 . . ?
O18 C71 C72 108.91(15) . . ?
H71A C71 H71B 108.3 . . ?
C72 C71 H71A 109.9 . . ?
C72 C71 H71B 109.9 . . ?
O13 C72 C71 108.53(15) . . ?
O13 C72 H72A 110.0 . . ?
O13 C72 H72B 110.0 . . ?
C71 C72 H72A 110.0 . . ?
C71 C72 H72B 110.0 . . ?
H72A C72 H72B 108.4 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
