# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_crypt_1
_database_code_depnum_ccdc_archive 'CCDC 2130485'
loop_
_audit_author_name
_audit_author_address
'Gunnar Werncke'
;Philipps Univeristaet Marburg
Germany
;
_audit_update_record             
;
2021-12-22 deposited with the CCDC.	2022-06-09 downloaded from the CCDC.
;
_audit_creation_date             2021-12-22
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.06.29 svn.r12e2184c for OlexSys, GUI svn.r6372)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        K{crypt}[Fe(NMes)(N{Dipp}TMS)2]
_chemical_formula_moiety         'C39 H63 Fe N3 Si2, C18 H36 K N2 O6'
_chemical_formula_sum            'C57 H99 Fe K N5 O6 Si2'
_chemical_formula_weight         1101.54
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.9424(4)
_cell_length_b                   24.7899(9)
_cell_length_c                   22.9964(9)
_cell_angle_alpha                90
_cell_angle_beta                 95.9740(10)
_cell_angle_gamma                90
_cell_volume                     6771.1(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9842
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   0.954
_shelx_estimated_absorpt_T_min   0.927
_exptl_absorpt_coefficient_mu    0.365
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6604
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            'clear yellowish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.081
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2388
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            85806
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.308
_diffrn_reflns_theta_min         1.961
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13838
_reflns_number_total             16789
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     666
_refine_ls_number_reflns         16789
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0445
_refine_ls_restrained_S_all      1.047
_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)+(0.0402P)²+5.3159P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1018
_refine_ls_wR_factor_ref         0.1072
_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 Ternary CH refined with riding coordinates:
 C00M(H00M), C00S(H00S), C00Z(H00Z), C013(H013)
2.b Secondary CH2 refined with riding coordinates:
 C010(H6,H), C011(H7,HA), C014(H8,HB), C016(H9,HC), C017(H10,HD), C018(H11,HE),
  C019(H12,HF), C01B(H13,HG), C01C(H14,HH), C01D(H15,HI), C01E(H16,HJ),
 C01F(H17,HK), C01G(H18,HL), C01I(H19,HM), C01L(H20,HN), C01M(H21,HO), C01T(H22,
 HV), C01W(H23,H24)
2.c Aromatic/amide H refined with riding coordinates:
 C00N(H00N), C00Q(H00Q), C00R(H00R), C00T(H00T), C00W(H00W), C00X(H00X),
 C00Y(H00Y), C012(H012)
2.d Idealised Me refined as rotating group:
 C015(H01A,H01B,H01C), C01A(H01D,H01E,H01F), C01H(H01G,H01H,H01I), C01J(H01J,
 H01K,H01L), C01K(H01M,H01N,H01O), C01N(H01P,H01Q,H01R), C01O(H01S,H01T,H01U),
 C01P(H01V,H01W,H01X), C01Q(H01Y,HP,HQ), C01R(H01Z,HR,HS), C01S(H01,HT,HU),
 C01U(H1,HW,HX), C01V(H2,HY,HZ), C01X(H3,H25,H26), C01Y(H4,H27,H28), C01Z(H5,
 H29,H30), C020(H02A,H02B,H02C)
;
_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
Fe01 Fe 0.90927(2) 0.23323(2) 0.58977(2) 0.01496(6) Uani 1 1 d . . . . .
K002 K 0.63170(3) -0.02636(2) 0.77943(2) 0.01945(8) Uani 1 1 d . . . . .
Si03 Si 0.64840(4) 0.23148(2) 0.54099(2) 0.01756(10) Uani 1 1 d . . . . .
Si04 Si 1.16861(4) 0.24800(2) 0.63708(3) 0.02526(11) Uani 1 1 d . . . . .
O005 O 0.86188(10) -0.00196(5) 0.80016(5) 0.0231(3) Uani 1 1 d . . . . .
O006 O 0.50370(10) 0.01512(5) 0.68053(5) 0.0224(3) Uani 1 1 d . . . . .
O007 O 0.55221(11) 0.08254(5) 0.77943(6) 0.0243(3) Uani 1 1 d . . . . .
O008 O 0.78580(10) -0.08231(5) 0.71734(6) 0.0233(3) Uani 1 1 d . . . . .
O009 O 0.49572(11) -0.11352(5) 0.79982(6) 0.0264(3) Uani 1 1 d . . . . .
O00A O 0.59362(11) -0.05307(6) 0.89661(6) 0.0284(3) Uani 1 1 d . . . . .
N00B N 0.78005(11) 0.20235(5) 0.54192(6) 0.0153(3) Uani 1 1 d . . . . .
N00C N 1.05919(11) 0.20481(5) 0.61480(6) 0.0166(3) Uani 1 1 d . . . . .
N00D N 0.54964(12) -0.10180(6) 0.67910(7) 0.0220(3) Uani 1 1 d . . . . .
N00E N 0.88730(13) 0.29971(6) 0.61482(6) 0.0208(3) Uani 1 1 d . . . . .
N00F N 0.71121(13) 0.04889(7) 0.87889(7) 0.0248(3) Uani 1 1 d . . . . .
C00G C 1.07218(13) 0.14987(6) 0.63244(7) 0.0159(3) Uani 1 1 d . . . . .
C00H C 0.79617(13) 0.16433(6) 0.49719(7) 0.0156(3) Uani 1 1 d . . . . .
C00I C 1.03510(14) 0.13273(7) 0.68590(7) 0.0183(3) Uani 1 1 d . . . . .
C00J C 0.76723(14) 0.10922(7) 0.50328(7) 0.0167(3) Uani 1 1 d . . . . .
C00K C 0.83885(15) 0.18122(7) 0.44505(7) 0.0191(3) Uani 1 1 d . . . . .
C00L C 1.12475(14) 0.11183(7) 0.59827(7) 0.0180(3) Uani 1 1 d . . . . .
C00M C 0.72268(15) 0.08793(7) 0.55809(8) 0.0195(3) Uani 1 1 d . . . . .
H00M H 0.704052 0.119661 0.582154 0.023 Uiso 1 1 calc R U . . .
C00N C 0.78192(15) 0.41001(7) 0.70062(8) 0.0229(4) Uani 1 1 d . . . . .
H00N H 0.755325 0.415394 0.737711 0.027 Uiso 1 1 calc R U . . .
C00O C 0.86533(15) 0.39485(7) 0.59348(8) 0.0211(3) Uani 1 1 d . . . . .
C00P C 0.81959(14) 0.35920(7) 0.68685(8) 0.0196(3) Uani 1 1 d . . . . .
C00Q C 0.82575(15) 0.44482(7) 0.60923(8) 0.0235(4) Uani 1 1 d . . . . .
H00Q H 0.828960 0.474175 0.582902 0.028 Uiso 1 1 calc R U . . .
C00R C 0.82367(15) 0.09030(7) 0.40699(8) 0.0224(4) Uani 1 1 d . . . . .
H00R H 0.832610 0.065261 0.376538 0.027 Uiso 1 1 calc R U . . .
C00S C 0.97355(16) 0.17084(7) 0.72314(8) 0.0236(4) Uani 1 1 d . . . . .
H00S H 0.980761 0.208070 0.707199 0.028 Uiso 1 1 calc R U . . .
C00T C 0.78249(15) 0.07348(7) 0.45804(8) 0.0208(3) Uani 1 1 d . . . . .
H00T H 0.764108 0.036512 0.462369 0.025 Uiso 1 1 calc R U . . .
C00U C 0.85879(14) 0.34931(7) 0.63109(7) 0.0185(3) Uani 1 1 d . . . . .
C00V C 0.78144(15) 0.45366(7) 0.66217(9) 0.0249(4) Uani 1 1 d . . . . .
C00W C 0.85154(15) 0.14371(7) 0.40082(8) 0.0215(4) Uani 1 1 d . . . . .
H00W H 0.879954 0.155322 0.365825 0.026 Uiso 1 1 calc R U . . .
C00X C 1.05219(15) 0.07939(7) 0.70421(8) 0.0220(4) Uani 1 1 d . . . . .
H00X H 1.026887 0.068175 0.740120 0.026 Uiso 1 1 calc R U . . .
C00Y C 1.14009(15) 0.05906(7) 0.61851(8) 0.0215(4) Uani 1 1 d . . . . .
H00Y H 1.175568 0.033675 0.595484 0.026 Uiso 1 1 calc R U . . .
C00Z C 0.87133(17) 0.23954(7) 0.43570(8) 0.0257(4) Uani 1 1 d . . . . .
H00Z H 0.854086 0.260415 0.470891 0.031 Uiso 1 1 calc R U . . .
C010 C 0.64404(16) -0.13427(8) 0.66253(9) 0.0271(4) Uani 1 1 d . . . . .
H6 H 0.622545 -0.150424 0.623595 0.033 Uiso 1 1 calc R U . . .
H H 0.658230 -0.164157 0.690901 0.033 Uiso 1 1 calc R U . . .
C011 C 0.43306(16) -0.02187(7) 0.64619(8) 0.0249(4) Uani 1 1 d . . . . .
H7 H 0.397945 -0.003566 0.610599 0.030 Uiso 1 1 calc R U . . .
HA H 0.372276 -0.034706 0.668905 0.030 Uiso 1 1 calc R U . . .
C012 C 1.10508(15) 0.04264(7) 0.67122(8) 0.0231(4) Uani 1 1 d . . . . .
H012 H 1.117262 0.006615 0.684484 0.028 Uiso 1 1 calc R U . . .
C013 C 1.15943(15) 0.12615(7) 0.53841(8) 0.0232(4) Uani 1 1 d . . . . .
H013 H 1.146152 0.165650 0.532119 0.028 Uiso 1 1 calc R U . . .
C014 C 0.90101(16) 0.01692(8) 0.85710(8) 0.0280(4) Uani 1 1 d . . . . .
H8 H 0.980428 0.028643 0.858097 0.034 Uiso 1 1 calc R U . . .
HB H 0.896989 -0.012492 0.885935 0.034 Uiso 1 1 calc R U . . .
C015 C 0.64360(16) 0.30437(7) 0.52038(8) 0.0229(4) Uani 1 1 d . . . . .
H01A H 0.689465 0.325256 0.550208 0.034 Uiso 1 1 calc R U . . .
H01B H 0.565573 0.317155 0.517591 0.034 Uiso 1 1 calc R U . . .
H01C H 0.673243 0.308957 0.482518 0.034 Uiso 1 1 calc R U . . .
C016 C 0.44724(16) 0.06473(8) 0.68786(9) 0.0266(4) Uani 1 1 d . . . . .
H9 H 0.380538 0.058488 0.709174 0.032 Uiso 1 1 calc R U . . .
HC H 0.421324 0.080345 0.649164 0.032 Uiso 1 1 calc R U . . .
C017 C 0.52644(17) 0.10295(7) 0.72159(9) 0.0269(4) Uani 1 1 d . . . . .
H10 H 0.596340 0.106550 0.702244 0.032 Uiso 1 1 calc R U . . .
HD H 0.491217 0.139014 0.723009 0.032 Uiso 1 1 calc R U . . .
C018 C 0.48991(18) -0.15773(8) 0.76017(9) 0.0308(4) Uani 1 1 d . . . . .
H11 H 0.431180 -0.183415 0.769908 0.037 Uiso 1 1 calc R U . . .
HE H 0.562965 -0.176948 0.763390 0.037 Uiso 1 1 calc R U . . .
C019 C 0.50208(16) -0.06908(8) 0.62922(8) 0.0253(4) Uani 1 1 d . . . . .
H12 H 0.454154 -0.092420 0.601981 0.030 Uiso 1 1 calc R U . . .
HF H 0.564431 -0.055459 0.608077 0.030 Uiso 1 1 calc R U . . .
C01A C 0.91704(18) 0.38736(8) 0.53725(8) 0.0298(4) Uani 1 1 d . . . . .
H01D H 0.870915 0.362314 0.511956 0.045 Uiso 1 1 calc R U . . .
H01E H 0.993172 0.372638 0.545613 0.045 Uiso 1 1 calc R U . . .
H01F H 0.920781 0.422229 0.517472 0.045 Uiso 1 1 calc R U . . .
C01B C 0.46229(16) -0.13716(8) 0.69884(9) 0.0282(4) Uani 1 1 d . . . . .
H13 H 0.451401 -0.168320 0.671921 0.034 Uiso 1 1 calc R U . . .
HG H 0.390371 -0.117034 0.696628 0.034 Uiso 1 1 calc R U . . .
C01C C 0.89619(15) -0.05976(8) 0.72088(9) 0.0271(4) Uani 1 1 d . . . . .
H14 H 0.896218 -0.027536 0.695452 0.033 Uiso 1 1 calc R U . . .
HH H 0.949390 -0.086456 0.707326 0.033 Uiso 1 1 calc R U . . .
C01D C 0.82869(16) 0.06360(8) 0.87242(8) 0.0271(4) Uani 1 1 d . . . . .
H15 H 0.862491 0.079829 0.909496 0.033 Uiso 1 1 calc R U . . .
HI H 0.829105 0.091402 0.841536 0.033 Uiso 1 1 calc R U . . .
C01E C 0.93222(16) -0.04442(8) 0.78273(9) 0.0300(4) Uani 1 1 d . . . . .
H16 H 0.926652 -0.076089 0.808500 0.036 Uiso 1 1 calc R U . . .
HJ H 1.011626 -0.032299 0.786428 0.036 Uiso 1 1 calc R U . . .
C01F C 0.64036(18) 0.09746(8) 0.87590(9) 0.0300(4) Uani 1 1 d . . . . .
H17 H 0.678031 0.125415 0.901734 0.036 Uiso 1 1 calc R U . . .
HK H 0.567911 0.088611 0.891008 0.036 Uiso 1 1 calc R U . . .
C01G C 0.75142(16) -0.10260(8) 0.66043(8) 0.0268(4) Uani 1 1 d . . . . .
H18 H 0.810852 -0.126155 0.647322 0.032 Uiso 1 1 calc R U . . .
HL H 0.738691 -0.072361 0.632402 0.032 Uiso 1 1 calc R U . . .
C01H C 0.81971(17) 0.31356(8) 0.72983(8) 0.0276(4) Uani 1 1 d . . . . .
H01G H 0.897378 0.302166 0.741500 0.041 Uiso 1 1 calc R U . . .
H01H H 0.776800 0.283175 0.711634 0.041 Uiso 1 1 calc R U . . .
H01I H 0.785022 0.325566 0.764391 0.041 Uiso 1 1 calc R U . . .
C01I C 0.49382(16) -0.08425(9) 0.89853(9) 0.0319(5) Uani 1 1 d . . . . .
H19 H 0.427024 -0.061691 0.886438 0.038 Uiso 1 1 calc R U . . .
HM H 0.488367 -0.096831 0.938997 0.038 Uiso 1 1 calc R U . . .
C01J C 0.80277(18) 0.26424(8) 0.38262(9) 0.0304(4) Uani 1 1 d . . . . .
H01J H 0.821869 0.302529 0.379757 0.046 Uiso 1 1 calc R U . . .
H01K H 0.722314 0.260605 0.386880 0.046 Uiso 1 1 calc R U . . .
H01L H 0.820068 0.245462 0.347140 0.046 Uiso 1 1 calc R U . . .
C01K C 0.81209(17) 0.05479(8) 0.59438(8) 0.0284(4) Uani 1 1 d . . . . .
H01M H 0.829438 0.022449 0.572516 0.043 Uiso 1 1 calc R U . . .
H01N H 0.783808 0.044147 0.631208 0.043 Uiso 1 1 calc R U . . .
H01O H 0.880463 0.076491 0.602741 0.043 Uiso 1 1 calc R U . . .
C01L C 0.61678(17) 0.12027(8) 0.81541(9) 0.0280(4) Uani 1 1 d . . . . .
H20 H 0.574781 0.154590 0.816874 0.034 Uiso 1 1 calc R U . . .
HN H 0.688526 0.127764 0.798925 0.034 Uiso 1 1 calc R U . . .
C01M C 0.49603(18) -0.13138(9) 0.85883(9) 0.0336(5) Uani 1 1 d . . . . .
H21 H 0.564384 -0.153159 0.870002 0.040 Uiso 1 1 calc R U . . .
HO H 0.429405 -0.154427 0.862450 0.040 Uiso 1 1 calc R U . . .
C01N C 0.84841(16) 0.15699(8) 0.71843(9) 0.0293(4) Uani 1 1 d . . . . .
H01P H 0.838899 0.119928 0.731902 0.044 Uiso 1 1 calc R U . . .
H01Q H 0.816189 0.160256 0.677615 0.044 Uiso 1 1 calc R U . . .
H01R H 0.809781 0.181896 0.742749 0.044 Uiso 1 1 calc R U . . .
C01O C 0.61530(17) 0.05399(9) 0.54567(9) 0.0333(5) Uani 1 1 d . . . . .
H01S H 0.557462 0.075296 0.522635 0.050 Uiso 1 1 calc R U . . .
H01T H 0.587842 0.043420 0.582722 0.050 Uiso 1 1 calc R U . . .
H01U H 0.632056 0.021606 0.523725 0.050 Uiso 1 1 calc R U . . .
C01P C 1.29320(16) 0.20908(8) 0.67058(10) 0.0330(5) Uani 1 1 d . . . . .
H01V H 1.272262 0.188841 0.704419 0.049 Uiso 1 1 calc R U . . .
H01W H 1.354507 0.234091 0.683195 0.049 Uiso 1 1 calc R U . . .
H01X H 1.318097 0.183924 0.641672 0.049 Uiso 1 1 calc R U . . .
C01Q C 0.59357(18) 0.22483(8) 0.61383(9) 0.0321(4) Uani 1 1 d . . . . .
H01Y H 0.586859 0.186537 0.623496 0.048 Uiso 1 1 calc R U . . .
HP H 0.519458 0.242018 0.612505 0.048 Uiso 1 1 calc R U . . .
HQ H 0.645646 0.242432 0.643714 0.048 Uiso 1 1 calc R U . . .
C01R C 0.54538(17) 0.19812(9) 0.48508(10) 0.0348(5) Uani 1 1 d . . . . .
H01Z H 0.571606 0.201833 0.446296 0.052 Uiso 1 1 calc R U . . .
HR H 0.471513 0.215333 0.485139 0.052 Uiso 1 1 calc R U . . .
HS H 0.539203 0.159777 0.494618 0.052 Uiso 1 1 calc R U . . .
C01S C 0.73580(19) 0.50800(8) 0.67769(10) 0.0371(5) Uani 1 1 d . . . . .
H01 H 0.674921 0.502980 0.702652 0.056 Uiso 1 1 calc R U . . .
HT H 0.706681 0.526911 0.641852 0.056 Uiso 1 1 calc R U . . .
HU H 0.796172 0.529371 0.698645 0.056 Uiso 1 1 calc R U . . .
C01T C 0.59508(19) -0.00938(10) 0.93688(9) 0.0368(5) Uani 1 1 d . . . . .
H22 H 0.589763 -0.023317 0.976845 0.044 Uiso 1 1 calc R U . . .
HV H 0.529899 0.014626 0.926255 0.044 Uiso 1 1 calc R U . . .
C01U C 1.0241(2) 0.17144(10) 0.78695(9) 0.0386(5) Uani 1 1 d . . . . .
H1 H 0.986179 0.198975 0.808397 0.058 Uiso 1 1 calc R U . . .
HW H 1.104607 0.179745 0.788881 0.058 Uiso 1 1 calc R U . . .
HX H 1.013855 0.135994 0.804503 0.058 Uiso 1 1 calc R U . . .
C01V C 0.99718(19) 0.24499(9) 0.43083(11) 0.0401(5) Uani 1 1 d . . . . .
H2 H 1.016720 0.225001 0.396534 0.060 Uiso 1 1 calc R U . . .
HY H 1.039475 0.230327 0.466114 0.060 Uiso 1 1 calc R U . . .
HZ H 1.016234 0.283159 0.426711 0.060 Uiso 1 1 calc R U . . .
C01W C 0.70328(19) 0.02167(9) 0.93515(8) 0.0345(5) Uani 1 1 d . . . . .
H23 H 0.709165 0.048983 0.966724 0.041 Uiso 1 1 calc R U . . .
H24 H 0.767580 -0.003448 0.942802 0.041 Uiso 1 1 calc R U . . .
C01X C 1.28391(17) 0.11489(10) 0.53221(9) 0.0334(5) Uani 1 1 d . . . . .
H3 H 1.298786 0.076191 0.537117 0.050 Uiso 1 1 calc R U . . .
H25 H 1.331053 0.135012 0.562193 0.050 Uiso 1 1 calc R U . . .
H26 H 1.301438 0.126266 0.493361 0.050 Uiso 1 1 calc R U . . .
C01Y C 1.08668(17) 0.09609(10) 0.49076(9) 0.0357(5) Uani 1 1 d . . . . .
H4 H 1.104420 0.108610 0.452351 0.054 Uiso 1 1 calc R U . . .
H27 H 1.007065 0.102978 0.494813 0.054 Uiso 1 1 calc R U . . .
H28 H 1.101687 0.057306 0.494419 0.054 Uiso 1 1 calc R U . . .
C01Z C 1.1381(2) 0.29755(10) 0.69507(14) 0.0561(8) Uani 1 1 d . . . . .
H5 H 1.070658 0.318407 0.681524 0.084 Uiso 1 1 calc R U . . .
H29 H 1.202237 0.322048 0.703087 0.084 Uiso 1 1 calc R U . . .
H30 H 1.125396 0.278080 0.730891 0.084 Uiso 1 1 calc R U . . .
C020 C 1.2082(2) 0.28665(13) 0.57308(13) 0.0686(10) Uani 1 1 d . . . . .
H02A H 1.243917 0.262384 0.546890 0.103 Uiso 1 1 calc R U . . .
H02B H 1.260917 0.315406 0.586523 0.103 Uiso 1 1 calc R U . . .
H02C H 1.140487 0.302533 0.552063 0.103 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe01 N00B 1.9557(14) . ?
Fe01 N00C 1.9541(14) . ?
Fe01 N00E 1.7744(15) . ?
K002 O005 2.8065(13) . ?
K002 O006 2.8004(13) . ?
K002 O007 2.8616(13) . ?
K002 O008 2.8099(13) . ?
K002 O009 2.7721(13) . ?
K002 O00A 2.8570(14) . ?
K002 N00D 3.0513(16) . ?
K002 N00F 3.0268(16) . ?
Si03 N00B 1.7281(14) . ?
Si03 C015 1.8676(18) . ?
Si03 C01Q 1.868(2) . ?
Si03 C01R 1.876(2) . ?
Si04 N00C 1.7254(14) . ?
Si04 C01P 1.871(2) . ?
Si04 C01Z 1.877(3) . ?
Si04 C020 1.858(3) . ?
O005 C014 1.423(2) . ?
O005 C01E 1.430(2) . ?
O006 C011 1.427(2) . ?
O006 C016 1.421(2) . ?
O007 C017 1.426(2) . ?
O007 C01L 1.422(2) . ?
O008 C01C 1.426(2) . ?
O008 C01G 1.422(2) . ?
O009 C018 1.423(2) . ?
O009 C01M 1.427(2) . ?
O00A C01I 1.425(2) . ?
O00A C01T 1.424(3) . ?
N00B C00H 1.423(2) . ?
N00C C00G 1.425(2) . ?
N00D C010 1.467(2) . ?
N00D C019 1.470(2) . ?
N00D C01B 1.470(2) . ?
N00E C00U 1.339(2) . ?
N00F C01D 1.472(2) . ?
N00F C01F 1.469(3) . ?
N00F C01W 1.471(2) . ?
C00G C00I 1.415(2) . ?
C00G C00L 1.415(2) . ?
C00H C00J 1.420(2) . ?
C00H C00K 1.414(2) . ?
C00I C00S 1.516(2) . ?
C00I C00X 1.396(2) . ?
C00J C00M 1.513(2) . ?
C00J C00T 1.393(2) . ?
C00K C00W 1.398(2) . ?
C00K C00Z 1.518(2) . ?
C00L C00Y 1.394(2) . ?
C00L C013 1.520(2) . ?
C00M H00M 1.0000 . ?
C00M C01K 1.525(3) . ?
C00M C01O 1.535(3) . ?
C00N H00N 0.9500 . ?
C00N C00P 1.385(2) . ?
C00N C00V 1.397(3) . ?
C00O C00Q 1.387(2) . ?
C00O C00U 1.429(2) . ?
C00O C01A 1.501(3) . ?
C00P C00U 1.431(2) . ?
C00P C01H 1.502(3) . ?
C00Q H00Q 0.9500 . ?
C00Q C00V 1.394(3) . ?
C00R H00R 0.9500 . ?
C00R C00T 1.384(3) . ?
C00R C00W 1.376(3) . ?
C00S H00S 1.0000 . ?
C00S C01N 1.526(3) . ?
C00S C01U 1.527(3) . ?
C00T H00T 0.9500 . ?
C00V C01S 1.510(3) . ?
C00W H00W 0.9500 . ?
C00X H00X 0.9500 . ?
C00X C012 1.380(2) . ?
C00Y H00Y 0.9500 . ?
C00Y C012 1.384(3) . ?
C00Z H00Z 1.0000 . ?
C00Z C01J 1.526(3) . ?
C00Z C01V 1.525(3) . ?
C010 H6 0.9900 . ?
C010 H 0.9900 . ?
C010 C01G 1.509(3) . ?
C011 H7 0.9900 . ?
C011 HA 0.9900 . ?
C011 C019 1.506(3) . ?
C012 H012 0.9500 . ?
C013 H013 1.0000 . ?
C013 C01X 1.534(3) . ?
C013 C01Y 1.521(3) . ?
C014 H8 0.9900 . ?
C014 HB 0.9900 . ?
C014 C01D 1.508(3) . ?
C015 H01A 0.9800 . ?
C015 H01B 0.9800 . ?
C015 H01C 0.9800 . ?
C016 H9 0.9900 . ?
C016 HC 0.9900 . ?
C016 C017 1.497(3) . ?
C017 H10 0.9900 . ?
C017 HD 0.9900 . ?
C018 H11 0.9900 . ?
C018 HE 0.9900 . ?
C018 C01B 1.504(3) . ?
C019 H12 0.9900 . ?
C019 HF 0.9900 . ?
C01A H01D 0.9800 . ?
C01A H01E 0.9800 . ?
C01A H01F 0.9800 . ?
C01B H13 0.9900 . ?
C01B HG 0.9900 . ?
C01C H14 0.9900 . ?
C01C HH 0.9900 . ?
C01C C01E 1.492(3) . ?
C01D H15 0.9900 . ?
C01D HI 0.9900 . ?
C01E H16 0.9900 . ?
C01E HJ 0.9900 . ?
C01F H17 0.9900 . ?
C01F HK 0.9900 . ?
C01F C01L 1.501(3) . ?
C01G H18 0.9900 . ?
C01G HL 0.9900 . ?
C01H H01G 0.9800 . ?
C01H H01H 0.9800 . ?
C01H H01I 0.9800 . ?
C01I H19 0.9900 . ?
C01I HM 0.9900 . ?
C01I C01M 1.485(3) . ?
C01J H01J 0.9800 . ?
C01J H01K 0.9800 . ?
C01J H01L 0.9800 . ?
C01K H01M 0.9800 . ?
C01K H01N 0.9800 . ?
C01K H01O 0.9800 . ?
C01L H20 0.9900 . ?
C01L HN 0.9900 . ?
C01M H21 0.9900 . ?
C01M HO 0.9900 . ?
C01N H01P 0.9800 . ?
C01N H01Q 0.9800 . ?
C01N H01R 0.9800 . ?
C01O H01S 0.9800 . ?
C01O H01T 0.9800 . ?
C01O H01U 0.9800 . ?
C01P H01V 0.9800 . ?
C01P H01W 0.9800 . ?
C01P H01X 0.9800 . ?
C01Q H01Y 0.9800 . ?
C01Q HP 0.9800 . ?
C01Q HQ 0.9800 . ?
C01R H01Z 0.9800 . ?
C01R HR 0.9800 . ?
C01R HS 0.9800 . ?
C01S H01 0.9800 . ?
C01S HT 0.9800 . ?
C01S HU 0.9800 . ?
C01T H22 0.9900 . ?
C01T HV 0.9900 . ?
C01T C01W 1.508(3) . ?
C01U H1 0.9800 . ?
C01U HW 0.9800 . ?
C01U HX 0.9800 . ?
C01V H2 0.9800 . ?
C01V HY 0.9800 . ?
C01V HZ 0.9800 . ?
C01W H23 0.9900 . ?
C01W H24 0.9900 . ?
C01X H3 0.9800 . ?
C01X H25 0.9800 . ?
C01X H26 0.9800 . ?
C01Y H4 0.9800 . ?
C01Y H27 0.9800 . ?
C01Y H28 0.9800 . ?
C01Z H5 0.9800 . ?
C01Z H29 0.9800 . ?
C01Z H30 0.9800 . ?
C020 H02A 0.9800 . ?
C020 H02B 0.9800 . ?
C020 H02C 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
N00C Fe01 N00B 132.04(6) . . ?
N00E Fe01 N00B 114.30(6) . . ?
N00E Fe01 N00C 113.65(6) . . ?
O005 K002 O007 96.65(4) . . ?
O005 K002 O008 60.73(4) . . ?
O005 K002 O00A 97.98(4) . . ?
O005 K002 N00D 119.50(4) . . ?
O005 K002 N00F 60.93(4) . . ?
O006 K002 O005 120.07(4) . . ?
O006 K002 O007 60.04(4) . . ?
O006 K002 O008 95.72(4) . . ?
O006 K002 O00A 136.39(4) . . ?
O006 K002 N00D 60.38(4) . . ?
O006 K002 N00F 119.29(4) . . ?
O007 K002 N00D 119.85(4) . . ?
O007 K002 N00F 59.77(4) . . ?
O008 K002 O007 134.47(4) . . ?
O008 K002 O00A 122.80(4) . . ?
O008 K002 N00D 59.28(4) . . ?
O008 K002 N00F 121.17(4) . . ?
O009 K002 O005 136.05(4) . . ?
O009 K002 O006 98.26(4) . . ?
O009 K002 O007 122.35(4) . . ?
O009 K002 O008 97.32(4) . . ?
O009 K002 O00A 60.41(4) . . ?
O009 K002 N00D 60.16(4) . . ?
O009 K002 N00F 119.72(4) . . ?
O00A K002 O007 97.66(4) . . ?
O00A K002 N00D 120.06(4) . . ?
O00A K002 N00F 59.88(4) . . ?
N00F K002 N00D 179.53(5) . . ?
N00B Si03 C015 114.28(8) . . ?
N00B Si03 C01Q 110.81(8) . . ?
N00B Si03 C01R 110.81(8) . . ?
C015 Si03 C01Q 107.98(9) . . ?
C015 Si03 C01R 104.59(9) . . ?
C01Q Si03 C01R 108.03(11) . . ?
N00C Si04 C01P 110.34(8) . . ?
N00C Si04 C01Z 114.84(10) . . ?
N00C Si04 C020 109.38(10) . . ?
C01P Si04 C01Z 104.47(11) . . ?
C020 Si04 C01P 109.59(13) . . ?
C020 Si04 C01Z 108.04(16) . . ?
C014 O005 K002 116.70(10) . . ?
C014 O005 C01E 110.73(14) . . ?
C01E O005 K002 112.79(10) . . ?
C011 O006 K002 117.05(10) . . ?
C016 O006 K002 116.56(10) . . ?
C016 O006 C011 111.17(13) . . ?
C017 O007 K002 111.97(10) . . ?
C01L O007 K002 117.44(11) . . ?
C01L O007 C017 111.14(14) . . ?
C01C O008 K002 115.33(10) . . ?
C01G O008 K002 120.04(10) . . ?
C01G O008 C01C 111.57(14) . . ?
C018 O009 K002 118.84(11) . . ?
C018 O009 C01M 111.44(15) . . ?
C01M O009 K002 117.33(11) . . ?
C01I O00A K002 111.76(11) . . ?
C01T O00A K002 116.41(11) . . ?
C01T O00A C01I 110.24(15) . . ?
Si03 N00B Fe01 120.47(7) . . ?
C00H N00B Fe01 120.51(10) . . ?
C00H N00B Si03 117.33(11) . . ?
Si04 N00C Fe01 120.40(8) . . ?
C00G N00C Fe01 119.85(10) . . ?
C00G N00C Si04 116.87(11) . . ?
C010 N00D K002 109.73(10) . . ?
C010 N00D C019 110.18(15) . . ?
C010 N00D C01B 110.01(15) . . ?
C019 N00D K002 108.63(10) . . ?
C019 N00D C01B 109.94(14) . . ?
C01B N00D K002 108.32(11) . . ?
C00U N00E Fe01 173.60(13) . . ?
C01D N00F K002 107.67(10) . . ?
C01F N00F K002 109.62(11) . . ?
C01F N00F C01D 110.03(15) . . ?
C01F N00F C01W 109.13(16) . . ?
C01W N00F K002 109.76(11) . . ?
C01W N00F C01D 110.60(15) . . ?
C00I C00G N00C 119.99(14) . . ?
C00I C00G C00L 118.65(15) . . ?
C00L C00G N00C 121.34(15) . . ?
C00J C00H N00B 120.90(14) . . ?
C00K C00H N00B 120.31(14) . . ?
C00K C00H C00J 118.77(15) . . ?
C00G C00I C00S 121.19(15) . . ?
C00X C00I C00G 119.83(15) . . ?
C00X C00I C00S 118.95(16) . . ?
C00H C00J C00M 121.87(15) . . ?
C00T C00J C00H 119.11(15) . . ?
C00T C00J C00M 119.01(15) . . ?
C00H C00K C00Z 121.47(15) . . ?
C00W C00K C00H 119.73(15) . . ?
C00W C00K C00Z 118.80(15) . . ?
C00G C00L C013 121.70(15) . . ?
C00Y C00L C00G 119.36(15) . . ?
C00Y C00L C013 118.86(15) . . ?
C00J C00M H00M 107.7 . . ?
C00J C00M C01K 110.91(15) . . ?
C00J C00M C01O 113.29(15) . . ?
C01K C00M H00M 107.7 . . ?
C01K C00M C01O 109.29(15) . . ?
C01O C00M H00M 107.7 . . ?
C00P C00N H00N 118.7 . . ?
C00P C00N C00V 122.66(17) . . ?
C00V C00N H00N 118.7 . . ?
C00Q C00O C00U 120.38(17) . . ?
C00Q C00O C01A 121.14(17) . . ?
C00U C00O C01A 118.48(16) . . ?
C00N C00P C00U 120.32(16) . . ?
C00N C00P C01H 120.84(16) . . ?
C00U C00P C01H 118.84(15) . . ?
C00O C00Q H00Q 118.7 . . ?
C00O C00Q C00V 122.61(17) . . ?
C00V C00Q H00Q 118.7 . . ?
C00T C00R H00R 120.4 . . ?
C00W C00R H00R 120.4 . . ?
C00W C00R C00T 119.24(16) . . ?
C00I C00S H00S 107.6 . . ?
C00I C00S C01N 110.39(15) . . ?
C00I C00S C01U 112.49(16) . . ?
C01N C00S H00S 107.6 . . ?
C01N C00S C01U 110.88(16) . . ?
C01U C00S H00S 107.6 . . ?
C00J C00T H00T 119.1 . . ?
C00R C00T C00J 121.85(16) . . ?
C00R C00T H00T 119.1 . . ?
N00E C00U C00O 121.63(16) . . ?
N00E C00U C00P 121.59(16) . . ?
C00O C00U C00P 116.77(15) . . ?
C00N C00V C01S 121.28(18) . . ?
C00Q C00V C00N 116.99(16) . . ?
C00Q C00V C01S 121.72(18) . . ?
C00K C00W H00W 119.4 . . ?
C00R C00W C00K 121.29(16) . . ?
C00R C00W H00W 119.4 . . ?
C00I C00X H00X 119.3 . . ?
C012 C00X C00I 121.35(16) . . ?
C012 C00X H00X 119.3 . . ?
C00L C00Y H00Y 119.1 . . ?
C012 C00Y C00L 121.81(16) . . ?
C012 C00Y H00Y 119.1 . . ?
C00K C00Z H00Z 107.5 . . ?
C00K C00Z C01J 111.83(16) . . ?
C00K C00Z C01V 111.30(17) . . ?
C01J C00Z H00Z 107.5 . . ?
C01V C00Z H00Z 107.5 . . ?
C01V C00Z C01J 110.90(16) . . ?
N00D C010 H6 108.8 . . ?
N00D C010 H 108.8 . . ?
N00D C010 C01G 113.66(15) . . ?
H6 C010 H 107.7 . . ?
C01G C010 H6 108.8 . . ?
C01G C010 H 108.8 . . ?
O006 C011 H7 109.8 . . ?
O006 C011 HA 109.8 . . ?
O006 C011 C019 109.55(15) . . ?
H7 C011 HA 108.2 . . ?
C019 C011 H7 109.8 . . ?
C019 C011 HA 109.8 . . ?
C00X C012 C00Y 118.99(16) . . ?
C00X C012 H012 120.5 . . ?
C00Y C012 H012 120.5 . . ?
C00L C013 H013 107.8 . . ?
C00L C013 C01X 113.56(15) . . ?
C00L C013 C01Y 110.42(16) . . ?
C01X C013 H013 107.8 . . ?
C01Y C013 H013 107.8 . . ?
C01Y C013 C01X 109.30(16) . . ?
O005 C014 H8 109.9 . . ?
O005 C014 HB 109.9 . . ?
O005 C014 C01D 109.04(15) . . ?
H8 C014 HB 108.3 . . ?
C01D C014 H8 109.9 . . ?
C01D C014 HB 109.9 . . ?
Si03 C015 H01A 109.5 . . ?
Si03 C015 H01B 109.5 . . ?
Si03 C015 H01C 109.5 . . ?
H01A C015 H01B 109.5 . . ?
H01A C015 H01C 109.5 . . ?
H01B C015 H01C 109.5 . . ?
O006 C016 H9 109.9 . . ?
O006 C016 HC 109.9 . . ?
O006 C016 C017 109.10(15) . . ?
H9 C016 HC 108.3 . . ?
C017 C016 H9 109.9 . . ?
C017 C016 HC 109.9 . . ?
O007 C017 C016 108.78(15) . . ?
O007 C017 H10 109.9 . . ?
O007 C017 HD 109.9 . . ?
C016 C017 H10 109.9 . . ?
C016 C017 HD 109.9 . . ?
H10 C017 HD 108.3 . . ?
O009 C018 H11 109.8 . . ?
O009 C018 HE 109.8 . . ?
O009 C018 C01B 109.33(15) . . ?
H11 C018 HE 108.3 . . ?
C01B C018 H11 109.8 . . ?
C01B C018 HE 109.8 . . ?
N00D C019 C011 113.83(15) . . ?
N00D C019 H12 108.8 . . ?
N00D C019 HF 108.8 . . ?
C011 C019 H12 108.8 . . ?
C011 C019 HF 108.8 . . ?
H12 C019 HF 107.7 . . ?
C00O C01A H01D 109.5 . . ?
C00O C01A H01E 109.5 . . ?
C00O C01A H01F 109.5 . . ?
H01D C01A H01E 109.5 . . ?
H01D C01A H01F 109.5 . . ?
H01E C01A H01F 109.5 . . ?
N00D C01B C018 113.48(15) . . ?
N00D C01B H13 108.9 . . ?
N00D C01B HG 108.9 . . ?
C018 C01B H13 108.9 . . ?
C018 C01B HG 108.9 . . ?
H13 C01B HG 107.7 . . ?
O008 C01C H14 109.9 . . ?
O008 C01C HH 109.9 . . ?
O008 C01C C01E 109.11(16) . . ?
H14 C01C HH 108.3 . . ?
C01E C01C H14 109.9 . . ?
C01E C01C HH 109.9 . . ?
N00F C01D C014 114.12(16) . . ?
N00F C01D H15 108.7 . . ?
N00F C01D HI 108.7 . . ?
C014 C01D H15 108.7 . . ?
C014 C01D HI 108.7 . . ?
H15 C01D HI 107.6 . . ?
O005 C01E C01C 109.60(15) . . ?
O005 C01E H16 109.8 . . ?
O005 C01E HJ 109.8 . . ?
C01C C01E H16 109.8 . . ?
C01C C01E HJ 109.8 . . ?
H16 C01E HJ 108.2 . . ?
N00F C01F H17 108.8 . . ?
N00F C01F HK 108.8 . . ?
N00F C01F C01L 113.82(16) . . ?
H17 C01F HK 107.7 . . ?
C01L C01F H17 108.8 . . ?
C01L C01F HK 108.8 . . ?
O008 C01G C010 108.63(15) . . ?
O008 C01G H18 110.0 . . ?
O008 C01G HL 110.0 . . ?
C010 C01G H18 110.0 . . ?
C010 C01G HL 110.0 . . ?
H18 C01G HL 108.3 . . ?
C00P C01H H01G 109.5 . . ?
C00P C01H H01H 109.5 . . ?
C00P C01H H01I 109.5 . . ?
H01G C01H H01H 109.5 . . ?
H01G C01H H01I 109.5 . . ?
H01H C01H H01I 109.5 . . ?
O00A C01I H19 109.7 . . ?
O00A C01I HM 109.7 . . ?
O00A C01I C01M 109.83(17) . . ?
H19 C01I HM 108.2 . . ?
C01M C01I H19 109.7 . . ?
C01M C01I HM 109.7 . . ?
C00Z C01J H01J 109.5 . . ?
C00Z C01J H01K 109.5 . . ?
C00Z C01J H01L 109.5 . . ?
H01J C01J H01K 109.5 . . ?
H01J C01J H01L 109.5 . . ?
H01K C01J H01L 109.5 . . ?
C00M C01K H01M 109.5 . . ?
C00M C01K H01N 109.5 . . ?
C00M C01K H01O 109.5 . . ?
H01M C01K H01N 109.5 . . ?
H01M C01K H01O 109.5 . . ?
H01N C01K H01O 109.5 . . ?
O007 C01L C01F 109.25(16) . . ?
O007 C01L H20 109.8 . . ?
O007 C01L HN 109.8 . . ?
C01F C01L H20 109.8 . . ?
C01F C01L HN 109.8 . . ?
H20 C01L HN 108.3 . . ?
O009 C01M C01I 110.00(16) . . ?
O009 C01M H21 109.7 . . ?
O009 C01M HO 109.7 . . ?
C01I C01M H21 109.7 . . ?
C01I C01M HO 109.7 . . ?
H21 C01M HO 108.2 . . ?
C00S C01N H01P 109.5 . . ?
C00S C01N H01Q 109.5 . . ?
C00S C01N H01R 109.5 . . ?
H01P C01N H01Q 109.5 . . ?
H01P C01N H01R 109.5 . . ?
H01Q C01N H01R 109.5 . . ?
C00M C01O H01S 109.5 . . ?
C00M C01O H01T 109.5 . . ?
C00M C01O H01U 109.5 . . ?
H01S C01O H01T 109.5 . . ?
H01S C01O H01U 109.5 . . ?
H01T C01O H01U 109.5 . . ?
Si04 C01P H01V 109.5 . . ?
Si04 C01P H01W 109.5 . . ?
Si04 C01P H01X 109.5 . . ?
H01V C01P H01W 109.5 . . ?
H01V C01P H01X 109.5 . . ?
H01W C01P H01X 109.5 . . ?
Si03 C01Q H01Y 109.5 . . ?
Si03 C01Q HP 109.5 . . ?
Si03 C01Q HQ 109.5 . . ?
H01Y C01Q HP 109.5 . . ?
H01Y C01Q HQ 109.5 . . ?
HP C01Q HQ 109.5 . . ?
Si03 C01R H01Z 109.5 . . ?
Si03 C01R HR 109.5 . . ?
Si03 C01R HS 109.5 . . ?
H01Z C01R HR 109.5 . . ?
H01Z C01R HS 109.5 . . ?
HR C01R HS 109.5 . . ?
C00V C01S H01 109.5 . . ?
C00V C01S HT 109.5 . . ?
C00V C01S HU 109.5 . . ?
H01 C01S HT 109.5 . . ?
H01 C01S HU 109.5 . . ?
HT C01S HU 109.5 . . ?
O00A C01T H22 109.9 . . ?
O00A C01T HV 109.9 . . ?
O00A C01T C01W 108.87(17) . . ?
H22 C01T HV 108.3 . . ?
C01W C01T H22 109.9 . . ?
C01W C01T HV 109.9 . . ?
C00S C01U H1 109.5 . . ?
C00S C01U HW 109.5 . . ?
C00S C01U HX 109.5 . . ?
H1 C01U HW 109.5 . . ?
H1 C01U HX 109.5 . . ?
HW C01U HX 109.5 . . ?
C00Z C01V H2 109.5 . . ?
C00Z C01V HY 109.5 . . ?
C00Z C01V HZ 109.5 . . ?
H2 C01V HY 109.5 . . ?
H2 C01V HZ 109.5 . . ?
HY C01V HZ 109.5 . . ?
N00F C01W C01T 113.03(17) . . ?
N00F C01W H23 109.0 . . ?
N00F C01W H24 109.0 . . ?
C01T C01W H23 109.0 . . ?
C01T C01W H24 109.0 . . ?
H23 C01W H24 107.8 . . ?
C013 C01X H3 109.5 . . ?
C013 C01X H25 109.5 . . ?
C013 C01X H26 109.5 . . ?
H3 C01X H25 109.5 . . ?
H3 C01X H26 109.5 . . ?
H25 C01X H26 109.5 . . ?
C013 C01Y H4 109.5 . . ?
C013 C01Y H27 109.5 . . ?
C013 C01Y H28 109.5 . . ?
H4 C01Y H27 109.5 . . ?
H4 C01Y H28 109.5 . . ?
H27 C01Y H28 109.5 . . ?
Si04 C01Z H5 109.5 . . ?
Si04 C01Z H29 109.5 . . ?
Si04 C01Z H30 109.5 . . ?
H5 C01Z H29 109.5 . . ?
H5 C01Z H30 109.5 . . ?
H29 C01Z H30 109.5 . . ?
Si04 C020 H02A 109.5 . . ?
Si04 C020 H02B 109.5 . . ?
Si04 C020 H02C 109.5 . . ?
H02A C020 H02B 109.5 . . ?
H02A C020 H02C 109.5 . . ?
H02B C020 H02C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe01 N00B C00H C00J 109.47(15) . . . . ?
Fe01 N00B C00H C00K -72.15(18) . . . . ?
Fe01 N00C C00G C00I -71.00(18) . . . . ?
Fe01 N00C C00G C00L 110.84(15) . . . . ?
K002 O005 C014 C01D -52.31(17) . . . . ?
K002 O005 C01E C01C 52.64(18) . . . . ?
K002 O006 C011 C019 -53.92(17) . . . . ?
K002 O006 C016 C017 45.09(18) . . . . ?
K002 O007 C017 C016 53.21(17) . . . . ?
K002 O007 C01L C01F -50.09(18) . . . . ?
K002 O008 C01C C01E 44.31(18) . . . . ?
K002 O008 C01G C010 -50.38(18) . . . . ?
K002 O009 C018 C01B -52.11(18) . . . . ?
K002 O009 C01M C01I 42.2(2) . . . . ?
K002 O00A C01I C01M 51.99(18) . . . . ?
K002 O00A C01T C01W -53.2(2) . . . . ?
K002 N00D C010 C01G -42.32(18) . . . . ?
K002 N00D C019 C011 -40.43(17) . . . . ?
K002 N00D C01B C018 -41.87(18) . . . . ?
K002 N00F C01D C014 -43.44(17) . . . . ?
K002 N00F C01F C01L -44.20(18) . . . . ?
K002 N00F C01W C01T -43.4(2) . . . . ?
Si03 N00B C00H C00J -85.26(17) . . . . ?
Si03 N00B C00H C00K 93.12(17) . . . . ?
Si04 N00C C00G C00I 89.87(17) . . . . ?
Si04 N00C C00G C00L -88.29(17) . . . . ?
O005 C014 C01D N00F 66.3(2) . . . . ?
O006 C011 C019 N00D 64.5(2) . . . . ?
O006 C016 C017 O007 -66.2(2) . . . . ?
O008 C01C C01E O005 -65.3(2) . . . . ?
O009 C018 C01B N00D 63.8(2) . . . . ?
O00A C01I C01M O009 -63.5(2) . . . . ?
O00A C01T C01W N00F 66.2(2) . . . . ?
N00B C00H C00J C00M -2.5(2) . . . . ?
N00B C00H C00J C00T 178.89(15) . . . . ?
N00B C00H C00K C00W -178.35(15) . . . . ?
N00B C00H C00K C00Z 1.5(2) . . . . ?
N00C C00G C00I C00S 4.6(2) . . . . ?
N00C C00G C00I C00X -177.34(15) . . . . ?
N00C C00G C00L C00Y 177.18(15) . . . . ?
N00C C00G C00L C013 -6.2(2) . . . . ?
N00D C010 C01G O008 62.2(2) . . . . ?
N00F C01F C01L O007 64.6(2) . . . . ?
C00G C00I C00S C01N 105.79(19) . . . . ?
C00G C00I C00S C01U -129.78(18) . . . . ?
C00G C00I C00X C012 0.1(3) . . . . ?
C00G C00L C00Y C012 0.1(3) . . . . ?
C00G C00L C013 C01X 125.51(18) . . . . ?
C00G C00L C013 C01Y -111.33(19) . . . . ?
C00H C00J C00M C01K -106.11(18) . . . . ?
C00H C00J C00M C01O 130.57(17) . . . . ?
C00H C00J C00T C00R -0.9(3) . . . . ?
C00H C00K C00W C00R -0.3(3) . . . . ?
C00H C00K C00Z C01J -119.70(18) . . . . ?
C00H C00K C00Z C01V 115.64(19) . . . . ?
C00I C00G C00L C00Y -1.0(2) . . . . ?
C00I C00G C00L C013 175.66(16) . . . . ?
C00I C00X C012 C00Y -1.0(3) . . . . ?
C00J C00H C00K C00W 0.1(2) . . . . ?
C00J C00H C00K C00Z 179.95(16) . . . . ?
C00K C00H C00J C00M 179.10(15) . . . . ?
C00K C00H C00J C00T 0.5(2) . . . . ?
C00L C00G C00I C00S -177.22(16) . . . . ?
C00L C00G C00I C00X 0.9(2) . . . . ?
C00L C00Y C012 C00X 0.9(3) . . . . ?
C00M C00J C00T C00R -179.53(16) . . . . ?
C00N C00P C00U N00E -174.66(16) . . . . ?
C00N C00P C00U C00O 4.9(2) . . . . ?
C00O C00Q C00V C00N 2.3(3) . . . . ?
C00O C00Q C00V C01S -178.23(17) . . . . ?
C00P C00N C00V C00Q -2.8(3) . . . . ?
C00P C00N C00V C01S 177.71(17) . . . . ?
C00Q C00O C00U N00E 174.16(16) . . . . ?
C00Q C00O C00U C00P -5.4(2) . . . . ?
C00S C00I C00X C012 178.28(17) . . . . ?
C00T C00J C00M C01K 72.5(2) . . . . ?
C00T C00J C00M C01O -50.8(2) . . . . ?
C00T C00R C00W C00K -0.1(3) . . . . ?
C00U C00O C00Q C00V 1.9(3) . . . . ?
C00V C00N C00P C00U -0.9(3) . . . . ?
C00V C00N C00P C01H 179.35(17) . . . . ?
C00W C00K C00Z C01J 60.2(2) . . . . ?
C00W C00K C00Z C01V -64.5(2) . . . . ?
C00W C00R C00T C00J 0.7(3) . . . . ?
C00X C00I C00S C01N -72.3(2) . . . . ?
C00X C00I C00S C01U 52.1(2) . . . . ?
C00Y C00L C013 C01X -57.8(2) . . . . ?
C00Y C00L C013 C01Y 65.4(2) . . . . ?
C00Z C00K C00W C00R 179.85(17) . . . . ?
C010 N00D C019 C011 -160.65(15) . . . . ?
C010 N00D C01B C018 78.1(2) . . . . ?
C011 O006 C016 C017 -177.29(15) . . . . ?
C013 C00L C00Y C012 -176.62(17) . . . . ?
C014 O005 C01E C01C -174.51(16) . . . . ?
C015 Si03 N00B Fe01 55.69(11) . . . . ?
C015 Si03 N00B C00H -109.59(13) . . . . ?
C016 O006 C011 C019 168.68(15) . . . . ?
C017 O007 C01L C01F 179.17(15) . . . . ?
C018 O009 C01M C01I -175.94(16) . . . . ?
C019 N00D C010 C01G 77.23(19) . . . . ?
C019 N00D C01B C018 -160.43(17) . . . . ?
C01A C00O C00Q C00V -177.34(17) . . . . ?
C01A C00O C00U N00E -6.6(3) . . . . ?
C01A C00O C00U C00P 173.84(16) . . . . ?
C01B N00D C010 C01G -161.40(16) . . . . ?
C01B N00D C019 C011 77.95(19) . . . . ?
C01C O008 C01G C010 170.15(15) . . . . ?
C01D N00F C01F C01L 74.0(2) . . . . ?
C01D N00F C01W C01T -162.09(18) . . . . ?
C01E O005 C014 C01D 176.85(15) . . . . ?
C01F N00F C01D C014 -162.86(16) . . . . ?
C01F N00F C01W C01T 76.7(2) . . . . ?
C01G O008 C01C C01E -174.19(15) . . . . ?
C01H C00P C00U N00E 5.1(2) . . . . ?
C01H C00P C00U C00O -175.28(16) . . . . ?
C01I O00A C01T C01W 178.20(17) . . . . ?
C01L O007 C017 C016 -173.26(15) . . . . ?
C01M O009 C018 C01B 166.69(16) . . . . ?
C01P Si04 N00C Fe01 169.99(10) . . . . ?
C01P Si04 N00C C00G 9.23(15) . . . . ?
C01Q Si03 N00B Fe01 -66.56(11) . . . . ?
C01Q Si03 N00B C00H 128.15(13) . . . . ?
C01R Si03 N00B Fe01 173.53(10) . . . . ?
C01R Si03 N00B C00H 8.25(15) . . . . ?
C01T O00A C01I C01M -176.90(17) . . . . ?
C01W N00F C01D C014 76.5(2) . . . . ?
C01W N00F C01F C01L -164.44(16) . . . . ?
C01Z Si04 N00C Fe01 52.26(14) . . . . ?
C01Z Si04 N00C C00G -108.50(16) . . . . ?
C020 Si04 N00C Fe01 -69.38(16) . . . . ?
C020 Si04 N00C C00G 129.86(17) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 617.9 71.1 ?
2 0.000 0.500 0.500 617.9 71.1 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_fenmes_1
_database_code_depnum_ccdc_archive 'CCDC 2130488'
loop_
_audit_author_name
_audit_author_address
'Gunnar Werncke'
;Philipps Univeristaet Marburg
Germany
;
_audit_update_record             
;
2021-12-22 deposited with the CCDC.	2022-06-09 downloaded from the CCDC.
;
_audit_creation_date             2021-12-22
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.06.29 svn.r12e2184c for OlexSys, GUI svn.r6372)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        '[Fe(NMes)(N{Dipp}TMS)2]'
_chemical_formula_moiety         'C39 H63 Fe N3 Si2'
_chemical_formula_sum            'C39 H63 Fe N3 Si2'
_chemical_formula_weight         685.95
_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'
Fe Fe 0.3463 0.8444 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   19.2646(7)
_cell_length_b                   16.7587(7)
_cell_length_c                   24.9520(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8055.7(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9282
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      26.61
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   0.950
_shelx_estimated_absorpt_T_min   0.904
_exptl_absorpt_coefficient_mu    0.462
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.131
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2976
_exptl_crystal_size_max          0.222
_exptl_crystal_size_mid          0.144
_exptl_crystal_size_min          0.111
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1078
_diffrn_reflns_av_unetI/netI     0.0499
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            76439
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         1.945
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5627
_reflns_number_total             7090
_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 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.249
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         7090
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0464
_refine_ls_restrained_S_all      1.042
_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)+(0.0260P)²+8.7490P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.0953
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C32(H32), C34(H34), C5(H5), C23(H23)
2.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C20(H20), C26(H26), C28(H28), C36(H36), C39(H39), C13(H13), C27(H27)
2.c Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C38(H38A,H38B,H38C), C21(H21A,H21B,H21C), C11(H11A,H11B,
 H11C), C3(H3A,H3B,H3C), C25(H25A,H25B,H25C), C7(H7A,H7B,H7C), C29(H29A,H29B,
 H29C), C15(H15A,H15B,H15C), C31(H31A,H31B,H31C), C2(H2A,H2B,H2C), C33(H33A,
 H33B,H33C), C17(H17A,H17B,H17C), C35(H35A,H35B,H35C), C9(H9A,H9B,H9C),
 C37(H37A,H37B,H37C), 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 0.55164(2) 0.27380(2) 0.38343(2) 0.01461(10) Uani 1 1 d . . . . .
Si1 Si 0.59906(4) 0.29400(4) 0.26204(3) 0.01671(16) Uani 1 1 d . . . . .
Si2 Si 0.49723(4) 0.26778(4) 0.50473(3) 0.01690(16) Uani 1 1 d . . . . .
N3 N 0.56325(10) 0.25229(12) 0.45740(8) 0.0146(5) Uani 1 1 d . . . . .
N2 N 0.60402(10) 0.24133(12) 0.32244(8) 0.0138(4) Uani 1 1 d . . . . .
N1 N 0.48007(11) 0.33351(13) 0.36901(8) 0.0233(5) Uani 1 1 d . . . . .
C10 C 0.63015(13) 0.16124(14) 0.31972(9) 0.0152(5) Uani 1 1 d . . . . .
C4 C 0.63076(12) 0.23683(14) 0.47887(9) 0.0147(5) Uani 1 1 d . . . . .
C6 C 0.58432(13) 0.09757(15) 0.30818(10) 0.0171(6) Uani 1 1 d . . . . .
C8 C 0.70183(13) 0.14581(16) 0.32581(10) 0.0192(6) Uani 1 1 d . . . . .
C1 C 0.42586(13) 0.38141(16) 0.35973(10) 0.0199(6) Uani 1 1 d . . . . .
C12 C 0.43347(13) 0.46616(16) 0.36329(10) 0.0212(6) Uani 1 1 d . . . . .
C14 C 0.37631(14) 0.51352(16) 0.35438(10) 0.0245(6) Uani 1 1 d . . . . .
H14 H 0.381490 0.569838 0.356105 0.029 Uiso 1 1 calc R U . . .
C16 C 0.67741(13) 0.30106(15) 0.48620(11) 0.0208(6) Uani 1 1 d . . . . .
C18 C 0.35903(14) 0.34820(16) 0.34743(10) 0.0220(6) Uani 1 1 d . . . . .
C20 C 0.61110(14) 0.02118(15) 0.30066(11) 0.0234(6) Uani 1 1 d . . . . .
H20 H 0.580398 -0.021582 0.292727 0.028 Uiso 1 1 calc R U . . .
C22 C 0.64916(13) 0.15959(15) 0.49636(10) 0.0185(6) Uani 1 1 d . . . . .
C24 C 0.31088(14) 0.48183(16) 0.34288(10) 0.0239(6) Uani 1 1 d . . . . .
C26 C 0.30382(14) 0.39920(16) 0.33979(11) 0.0243(6) Uani 1 1 d . . . . .
H26 H 0.259426 0.377296 0.332166 0.029 Uiso 1 1 calc R U . . .
C28 C 0.71319(14) 0.14856(16) 0.52124(11) 0.0249(6) Uani 1 1 d . . . . .
H28 H 0.725863 0.096721 0.533140 0.030 Uiso 1 1 calc R U . . .
C30 C 0.45477(14) 0.36773(16) 0.49871(11) 0.0242(6) Uani 1 1 d . . . . .
H30A H 0.490000 0.409676 0.501727 0.036 Uiso 1 1 calc R U . . .
H30B H 0.420455 0.374065 0.527386 0.036 Uiso 1 1 calc R U . . .
H30C H 0.431602 0.371839 0.463848 0.036 Uiso 1 1 calc R U . . .
C32 C 0.60188(14) 0.08835(15) 0.48789(11) 0.0220(6) Uani 1 1 d . . . . .
H32 H 0.556910 0.108808 0.473329 0.026 Uiso 1 1 calc R U . . .
C34 C 0.50611(13) 0.10984(15) 0.30499(11) 0.0207(6) Uani 1 1 d . . . . .
H34 H 0.496988 0.168396 0.308165 0.025 Uiso 1 1 calc R U . . .
C36 C 0.72581(14) 0.06787(17) 0.31736(11) 0.0255(6) Uani 1 1 d . . . . .
H36 H 0.774047 0.057104 0.320582 0.031 Uiso 1 1 calc R U . . .
C38 C 0.63949(14) 0.23448(17) 0.20704(10) 0.0248(6) Uani 1 1 d . . . . .
H38A H 0.686510 0.218609 0.217576 0.037 Uiso 1 1 calc R U . . .
H38B H 0.641694 0.266868 0.174383 0.037 Uiso 1 1 calc R U . . .
H38C H 0.611485 0.186705 0.200280 0.037 Uiso 1 1 calc R U . . .
C39 C 0.68130(15) 0.00647(16) 0.30450(11) 0.0280(7) Uani 1 1 d . . . . .
H39 H 0.698887 -0.045689 0.298327 0.034 Uiso 1 1 calc R U . . .
C5 C 0.65957(14) 0.38524(15) 0.46846(12) 0.0277(7) Uani 1 1 d . . . . .
H5 H 0.608495 0.386600 0.461359 0.033 Uiso 1 1 calc R U . . .
C21 C 0.42870(14) 0.19015(16) 0.49801(12) 0.0272(7) Uani 1 1 d . . . . .
H21A H 0.412528 0.188266 0.460790 0.041 Uiso 1 1 calc R U . . .
H21B H 0.389686 0.203237 0.521629 0.041 Uiso 1 1 calc R U . . .
H21C H 0.447797 0.138056 0.508064 0.041 Uiso 1 1 calc R U . . .
C11 C 0.50863(14) 0.31598(17) 0.23896(11) 0.0268(7) Uani 1 1 d . . . . .
H11A H 0.482246 0.266109 0.236609 0.040 Uiso 1 1 calc R U . . .
H11B H 0.510232 0.341406 0.203608 0.040 Uiso 1 1 calc R U . . .
H11C H 0.486069 0.351942 0.264562 0.040 Uiso 1 1 calc R U . . .
C23 C 0.75294(14) 0.21018(17) 0.34214(11) 0.0266(6) Uani 1 1 d . . . . .
H23 H 0.725272 0.257433 0.354088 0.032 Uiso 1 1 calc R U . . .
C3 C 0.50267(14) 0.50090(17) 0.37831(11) 0.0274(6) Uani 1 1 d . . . . .
H3A H 0.515781 0.482328 0.414149 0.041 Uiso 1 1 calc R U . . .
H3B H 0.499608 0.559275 0.378278 0.041 Uiso 1 1 calc R U . . .
H3C H 0.537752 0.483772 0.352304 0.041 Uiso 1 1 calc R U . . .
C25 C 0.63178(15) 0.03066(16) 0.44681(11) 0.0280(7) Uani 1 1 d . . . . .
H25A H 0.639695 0.058841 0.412945 0.042 Uiso 1 1 calc R U . . .
H25B H 0.599032 -0.013229 0.440960 0.042 Uiso 1 1 calc R U . . .
H25C H 0.675880 0.009221 0.460087 0.042 Uiso 1 1 calc R U . . .
C13 C 0.74050(14) 0.28657(17) 0.51133(12) 0.0289(7) Uani 1 1 d . . . . .
H13 H 0.772029 0.329459 0.516548 0.035 Uiso 1 1 calc R U . . .
C27 C 0.75845(14) 0.21089(18) 0.52898(11) 0.0299(7) Uani 1 1 d . . . . .
H27 H 0.801711 0.202185 0.546296 0.036 Uiso 1 1 calc R U . . .
C7 C 0.35085(15) 0.25962(16) 0.34349(12) 0.0290(7) Uani 1 1 d . . . . .
H7A H 0.375523 0.240095 0.311751 0.043 Uiso 1 1 calc R U . . .
H7B H 0.301465 0.246299 0.340505 0.043 Uiso 1 1 calc R U . . .
H7C H 0.370192 0.234445 0.375642 0.043 Uiso 1 1 calc R U . . .
C29 C 0.53425(14) 0.26416(19) 0.57408(11) 0.0305(7) Uani 1 1 d . . . . .
H29A H 0.555821 0.211975 0.580153 0.046 Uiso 1 1 calc R U . . .
H29B H 0.497045 0.272437 0.600280 0.046 Uiso 1 1 calc R U . . .
H29C H 0.569257 0.306160 0.578097 0.046 Uiso 1 1 calc R U . . .
C15 C 0.46982(15) 0.06875(18) 0.35170(12) 0.0327(7) Uani 1 1 d . . . . .
H15A H 0.419965 0.080166 0.350254 0.049 Uiso 1 1 calc R U . . .
H15B H 0.488924 0.088655 0.385558 0.049 Uiso 1 1 calc R U . . .
H15C H 0.477236 0.011008 0.349331 0.049 Uiso 1 1 calc R U . . .
C31 C 0.64408(15) 0.39200(16) 0.26859(11) 0.0273(7) Uani 1 1 d . . . . .
H31A H 0.624107 0.421792 0.298661 0.041 Uiso 1 1 calc R U . . .
H31B H 0.638145 0.422636 0.235449 0.041 Uiso 1 1 calc R U . . .
H31C H 0.693641 0.383079 0.275095 0.041 Uiso 1 1 calc R U . . .
C2 C 0.24947(15) 0.53614(18) 0.33522(12) 0.0346(7) Uani 1 1 d . . . . .
H2A H 0.247918 0.554386 0.297924 0.052 Uiso 1 1 calc R U . . .
H2B H 0.253808 0.582307 0.359089 0.052 Uiso 1 1 calc R U . . .
H2C H 0.206696 0.507087 0.343656 0.052 Uiso 1 1 calc R U . . .
C33 C 0.47604(15) 0.08198(18) 0.25147(12) 0.0328(7) Uani 1 1 d . . . . .
H33A H 0.483038 0.024339 0.247681 0.049 Uiso 1 1 calc R U . . .
H33B H 0.499548 0.109812 0.222080 0.049 Uiso 1 1 calc R U . . .
H33C H 0.426270 0.093942 0.250347 0.049 Uiso 1 1 calc R U . . .
C17 C 0.69576(19) 0.40692(17) 0.41655(12) 0.0411(9) Uani 1 1 d . . . . .
H17A H 0.683337 0.461560 0.406362 0.062 Uiso 1 1 calc R U . . .
H17B H 0.681224 0.369993 0.388235 0.062 Uiso 1 1 calc R U . . .
H17C H 0.746128 0.403224 0.421466 0.062 Uiso 1 1 calc R U . . .
C35 C 0.5859(2) 0.04428(19) 0.54003(13) 0.0477(10) Uani 1 1 d . . . . .
H35A H 0.628867 0.021567 0.554563 0.072 Uiso 1 1 calc R U . . .
H35B H 0.552661 0.001321 0.532955 0.072 Uiso 1 1 calc R U . . .
H35C H 0.566050 0.081675 0.566031 0.072 Uiso 1 1 calc R U . . .
C9 C 0.79802(16) 0.1847(2) 0.38914(12) 0.0480(9) Uani 1 1 d . . . . .
H9A H 0.768401 0.165373 0.418330 0.072 Uiso 1 1 calc R U . . .
H9B H 0.825367 0.230297 0.401666 0.072 Uiso 1 1 calc R U . . .
H9C H 0.829344 0.141832 0.377714 0.072 Uiso 1 1 calc R U . . .
C37 C 0.79933(16) 0.2377(2) 0.29618(13) 0.0432(8) Uani 1 1 d . . . . .
H37A H 0.825959 0.192162 0.282527 0.065 Uiso 1 1 calc R U . . .
H37B H 0.831314 0.278842 0.309118 0.065 Uiso 1 1 calc R U . . .
H37C H 0.770525 0.259603 0.267360 0.065 Uiso 1 1 calc R U . . .
C19 C 0.6745(2) 0.44747(18) 0.51110(13) 0.0496(10) Uani 1 1 d . . . . .
H19A H 0.724528 0.448936 0.518348 0.074 Uiso 1 1 calc R U . . .
H19B H 0.649581 0.433725 0.544056 0.074 Uiso 1 1 calc R U . . .
H19C H 0.659202 0.499944 0.498446 0.074 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N3 1.894(2) . ?
Fe1 N2 1.905(2) . ?
Fe1 N1 1.741(2) . ?
Si1 N2 1.749(2) . ?
Si1 C38 1.867(3) . ?
Si1 C11 1.871(3) . ?
Si1 C31 1.864(3) . ?
Si2 N3 1.755(2) . ?
Si2 C30 1.870(3) . ?
Si2 C21 1.861(3) . ?
Si2 C29 1.873(3) . ?
N3 C4 1.430(3) . ?
N2 C10 1.435(3) . ?
N1 C1 1.337(3) . ?
C10 C6 1.414(3) . ?
C10 C8 1.413(3) . ?
C4 C16 1.414(3) . ?
C4 C22 1.411(3) . ?
C6 C20 1.393(3) . ?
C6 C34 1.523(3) . ?
C8 C36 1.401(4) . ?
C8 C23 1.516(4) . ?
C1 C12 1.431(4) . ?
C1 C18 1.436(4) . ?
C12 C14 1.376(4) . ?
C12 C3 1.502(4) . ?
C14 H14 0.9500 . ?
C14 C24 1.398(4) . ?
C16 C5 1.518(4) . ?
C16 C13 1.389(4) . ?
C18 C26 1.378(4) . ?
C18 C7 1.496(4) . ?
C20 H20 0.9500 . ?
C20 C39 1.378(4) . ?
C22 C28 1.393(4) . ?
C22 C32 1.516(4) . ?
C24 C26 1.394(4) . ?
C24 C2 1.505(4) . ?
C26 H26 0.9500 . ?
C28 H28 0.9500 . ?
C28 C27 1.374(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C32 H32 1.0000 . ?
C32 C25 1.522(4) . ?
C32 C35 1.527(4) . ?
C34 H34 1.0000 . ?
C34 C15 1.524(4) . ?
C34 C33 1.529(4) . ?
C36 H36 0.9500 . ?
C36 C39 1.377(4) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39 0.9500 . ?
C5 H5 1.0000 . ?
C5 C17 1.515(4) . ?
C5 C19 1.518(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C23 H23 1.0000 . ?
C23 C9 1.521(4) . ?
C23 C37 1.525(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C13 H13 0.9500 . ?
C13 C27 1.386(4) . ?
C27 H27 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 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
N3 Fe1 N2 131.42(8) . . ?
N1 Fe1 N3 113.85(9) . . ?
N1 Fe1 N2 114.73(9) . . ?
N2 Si1 C38 109.94(11) . . ?
N2 Si1 C11 114.54(11) . . ?
N2 Si1 C31 110.09(11) . . ?
C38 Si1 C11 105.50(13) . . ?
C31 Si1 C38 109.94(13) . . ?
C31 Si1 C11 106.65(13) . . ?
N3 Si2 C30 113.29(11) . . ?
N3 Si2 C21 110.49(11) . . ?
N3 Si2 C29 109.94(11) . . ?
C30 Si2 C29 105.65(13) . . ?
C21 Si2 C30 107.98(13) . . ?
C21 Si2 C29 109.31(14) . . ?
Si2 N3 Fe1 122.83(11) . . ?
C4 N3 Fe1 120.45(15) . . ?
C4 N3 Si2 115.71(16) . . ?
Si1 N2 Fe1 121.02(11) . . ?
C10 N2 Fe1 119.37(15) . . ?
C10 N2 Si1 116.77(15) . . ?
C1 N1 Fe1 177.5(2) . . ?
C6 C10 N2 119.7(2) . . ?
C8 C10 N2 120.6(2) . . ?
C8 C10 C6 119.6(2) . . ?
C16 C4 N3 119.3(2) . . ?
C22 C4 N3 120.7(2) . . ?
C22 C4 C16 119.9(2) . . ?
C10 C6 C34 121.8(2) . . ?
C20 C6 C10 119.3(2) . . ?
C20 C6 C34 118.9(2) . . ?
C10 C8 C23 122.2(2) . . ?
C36 C8 C10 118.5(2) . . ?
C36 C8 C23 119.3(2) . . ?
N1 C1 C12 120.3(2) . . ?
N1 C1 C18 120.3(2) . . ?
C12 C1 C18 119.3(2) . . ?
C1 C12 C3 119.4(2) . . ?
C14 C12 C1 118.7(2) . . ?
C14 C12 C3 121.8(2) . . ?
C12 C14 H14 118.8 . . ?
C12 C14 C24 122.4(3) . . ?
C24 C14 H14 118.8 . . ?
C4 C16 C5 121.7(2) . . ?
C13 C16 C4 118.8(2) . . ?
C13 C16 C5 119.5(2) . . ?
C1 C18 C7 119.5(2) . . ?
C26 C18 C1 118.8(2) . . ?
C26 C18 C7 121.7(3) . . ?
C6 C20 H20 119.4 . . ?
C39 C20 C6 121.2(3) . . ?
C39 C20 H20 119.4 . . ?
C4 C22 C32 121.9(2) . . ?
C28 C22 C4 118.8(2) . . ?
C28 C22 C32 119.3(2) . . ?
C14 C24 C2 120.3(3) . . ?
C26 C24 C14 118.5(2) . . ?
C26 C24 C2 121.1(3) . . ?
C18 C26 C24 122.2(3) . . ?
C18 C26 H26 118.9 . . ?
C24 C26 H26 118.9 . . ?
C22 C28 H28 119.2 . . ?
C27 C28 C22 121.6(2) . . ?
C27 C28 H28 119.2 . . ?
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 . . ?
C22 C32 H32 107.5 . . ?
C22 C32 C25 111.5(2) . . ?
C22 C32 C35 112.5(2) . . ?
C25 C32 H32 107.5 . . ?
C25 C32 C35 110.0(2) . . ?
C35 C32 H32 107.5 . . ?
C6 C34 H34 107.6 . . ?
C6 C34 C15 110.7(2) . . ?
C6 C34 C33 112.3(2) . . ?
C15 C34 H34 107.6 . . ?
C15 C34 C33 110.9(2) . . ?
C33 C34 H34 107.6 . . ?
C8 C36 H36 119.1 . . ?
C39 C36 C8 121.7(3) . . ?
C39 C36 H36 119.1 . . ?
Si1 C38 H38A 109.5 . . ?
Si1 C38 H38B 109.5 . . ?
Si1 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C20 C39 H39 120.2 . . ?
C36 C39 C20 119.6(2) . . ?
C36 C39 H39 120.2 . . ?
C16 C5 H5 107.2 . . ?
C17 C5 C16 111.6(2) . . ?
C17 C5 H5 107.2 . . ?
C17 C5 C19 110.3(2) . . ?
C19 C5 C16 113.0(3) . . ?
C19 C5 H5 107.2 . . ?
Si2 C21 H21A 109.5 . . ?
Si2 C21 H21B 109.5 . . ?
Si2 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C23 H23 107.3 . . ?
C8 C23 C9 112.2(2) . . ?
C8 C23 C37 113.1(2) . . ?
C9 C23 H23 107.3 . . ?
C9 C23 C37 109.3(2) . . ?
C37 C23 H23 107.3 . . ?
C12 C3 H3A 109.5 . . ?
C12 C3 H3B 109.5 . . ?
C12 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C32 C25 H25A 109.5 . . ?
C32 C25 H25B 109.5 . . ?
C32 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C16 C13 H13 119.3 . . ?
C27 C13 C16 121.4(3) . . ?
C27 C13 H13 119.3 . . ?
C28 C27 C13 119.5(2) . . ?
C28 C27 H27 120.3 . . ?
C13 C27 H27 120.2 . . ?
C18 C7 H7A 109.5 . . ?
C18 C7 H7B 109.5 . . ?
C18 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
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 . . ?
C34 C15 H15A 109.5 . . ?
C34 C15 H15B 109.5 . . ?
C34 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si1 C31 H31A 109.5 . . ?
Si1 C31 H31B 109.5 . . ?
Si1 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C24 C2 H2A 109.5 . . ?
C24 C2 H2B 109.5 . . ?
C24 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C5 C17 H17A 109.5 . . ?
C5 C17 H17B 109.5 . . ?
C5 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C23 C9 H9A 109.5 . . ?
C23 C9 H9B 109.5 . . ?
C23 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C23 C37 H37A 109.5 . . ?
C23 C37 H37B 109.5 . . ?
C23 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C5 C19 H19A 109.5 . . ?
C5 C19 H19B 109.5 . . ?
C5 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N3 C4 C16 75.3(3) . . . . ?
Fe1 N3 C4 C22 -109.5(2) . . . . ?
Fe1 N2 C10 C6 75.0(3) . . . . ?
Fe1 N2 C10 C8 -108.2(2) . . . . ?
Si1 N2 C10 C6 -86.1(2) . . . . ?
Si1 N2 C10 C8 90.7(2) . . . . ?
Si2 N3 C4 C16 -93.6(2) . . . . ?
Si2 N3 C4 C22 81.7(3) . . . . ?
N3 C4 C16 C5 -4.1(4) . . . . ?
N3 C4 C16 C13 174.5(2) . . . . ?
N3 C4 C22 C28 -174.5(2) . . . . ?
N3 C4 C22 C32 6.6(4) . . . . ?
N2 Fe1 N3 Si2 -163.74(11) . . . . ?
N2 Fe1 N3 C4 28.2(2) . . . . ?
N2 C10 C6 C20 174.0(2) . . . . ?
N2 C10 C6 C34 -7.4(4) . . . . ?
N2 C10 C8 C36 -173.5(2) . . . . ?
N2 C10 C8 C23 7.7(4) . . . . ?
N1 Fe1 N3 Si2 15.95(17) . . . . ?
N1 Fe1 N3 C4 -152.07(17) . . . . ?
N1 C1 C12 C14 -178.9(2) . . . . ?
N1 C1 C12 C3 -0.8(4) . . . . ?
N1 C1 C18 C26 177.9(2) . . . . ?
N1 C1 C18 C7 -1.8(4) . . . . ?
C10 C6 C20 C39 0.3(4) . . . . ?
C10 C6 C34 C15 -111.1(3) . . . . ?
C10 C6 C34 C33 124.5(3) . . . . ?
C10 C8 C36 C39 -1.4(4) . . . . ?
C10 C8 C23 C9 128.8(3) . . . . ?
C10 C8 C23 C37 -107.0(3) . . . . ?
C4 C16 C5 C17 -102.5(3) . . . . ?
C4 C16 C5 C19 132.5(3) . . . . ?
C4 C16 C13 C27 0.3(4) . . . . ?
C4 C22 C28 C27 -0.1(4) . . . . ?
C4 C22 C32 C25 110.4(3) . . . . ?
C4 C22 C32 C35 -125.4(3) . . . . ?
C6 C10 C8 C36 3.3(4) . . . . ?
C6 C10 C8 C23 -175.5(2) . . . . ?
C6 C20 C39 C36 1.7(4) . . . . ?
C8 C10 C6 C20 -2.8(4) . . . . ?
C8 C10 C6 C34 175.7(2) . . . . ?
C8 C36 C39 C20 -1.1(4) . . . . ?
C1 C12 C14 C24 1.1(4) . . . . ?
C1 C18 C26 C24 0.9(4) . . . . ?
C12 C1 C18 C26 -0.5(4) . . . . ?
C12 C1 C18 C7 179.8(2) . . . . ?
C12 C14 C24 C26 -0.7(4) . . . . ?
C12 C14 C24 C2 178.0(3) . . . . ?
C14 C24 C26 C18 -0.3(4) . . . . ?
C16 C4 C22 C28 0.7(4) . . . . ?
C16 C4 C22 C32 -178.1(2) . . . . ?
C16 C13 C27 C28 0.4(4) . . . . ?
C18 C1 C12 C14 -0.5(4) . . . . ?
C18 C1 C12 C3 177.6(2) . . . . ?
C20 C6 C34 C15 67.5(3) . . . . ?
C20 C6 C34 C33 -57.0(3) . . . . ?
C22 C4 C16 C5 -179.5(2) . . . . ?
C22 C4 C16 C13 -0.8(4) . . . . ?
C22 C28 C27 C13 -0.5(4) . . . . ?
C28 C22 C32 C25 -68.4(3) . . . . ?
C28 C22 C32 C35 55.8(3) . . . . ?
C30 Si2 N3 Fe1 -48.17(17) . . . . ?
C30 Si2 N3 C4 120.37(18) . . . . ?
C32 C22 C28 C27 178.8(2) . . . . ?
C34 C6 C20 C39 -178.3(2) . . . . ?
C36 C8 C23 C9 -49.9(3) . . . . ?
C36 C8 C23 C37 74.3(3) . . . . ?
C38 Si1 N2 Fe1 -166.99(13) . . . . ?
C38 Si1 N2 C10 -6.2(2) . . . . ?
C5 C16 C13 C27 178.9(3) . . . . ?
C21 Si2 N3 Fe1 73.14(16) . . . . ?
C21 Si2 N3 C4 -118.32(19) . . . . ?
C11 Si1 N2 Fe1 -48.42(17) . . . . ?
C11 Si1 N2 C10 112.36(19) . . . . ?
C23 C8 C36 C39 177.4(2) . . . . ?
C3 C12 C14 C24 -176.9(2) . . . . ?
C13 C16 C5 C17 78.9(3) . . . . ?
C13 C16 C5 C19 -46.1(4) . . . . ?
C7 C18 C26 C24 -179.4(3) . . . . ?
C29 Si2 N3 Fe1 -166.12(14) . . . . ?
C29 Si2 N3 C4 2.4(2) . . . . ?
C31 Si1 N2 Fe1 71.74(16) . . . . ?
C31 Si1 N2 C10 -127.48(18) . . . . ?
C2 C24 C26 C18 -179.0(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).
# 
# 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_crypt_fendipptms
_database_code_depnum_ccdc_archive 'CCDC 2130486'
loop_
_audit_author_name
_audit_author_address
'Gunnar Werncke'
;Philipps Univeristaet Marburg
Germany
;
_audit_update_record             
;
2021-12-22 deposited with the CCDC.	2022-06-09 downloaded from the CCDC.
;
_audit_creation_date             2021-12-22
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.06.29 svn.r12e2184c for OlexSys, GUI svn.r6372)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        K{crypt}[Fe(N{Dipp}TMS)2]
_chemical_formula_moiety         'C30 H52 Fe N2 Si2, C18 H36 K N2 O6'
_chemical_formula_sum            'C48 H88 Fe K N4 O6 Si2'
_chemical_formula_weight         968.35
_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                   18.2810(8)
_cell_length_b                   14.0555(6)
_cell_length_c                   22.1239(9)
_cell_angle_alpha                90
_cell_angle_beta                 106.2980(10)
_cell_angle_gamma                90
_cell_volume                     5456.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9738
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.79
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   0.911
_shelx_estimated_absorpt_T_min   0.809
_exptl_absorpt_coefficient_mu    0.443
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1478 before and 0.0527 after correction. The Ratio of minimum to maximum transmission is 0.9254. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2100
_exptl_crystal_size_max          0.499
_exptl_crystal_size_mid          0.411
_exptl_crystal_size_min          0.214
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            114411
_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         26.795
_diffrn_reflns_theta_min         2.234
_diffrn_ambient_temperature      100.00
_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 D8 Quest"
_diffrn_measurement_method       'ω and φ scans'
_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                9733
_reflns_number_total             11654
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         0.635
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         11654
_refine_ls_number_restraints     23
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0422
_refine_ls_restrained_S_all      1.050
_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)+(0.0396P)²+6.2187P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0955
_refine_ls_wR_factor_ref         0.1021
_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. Restrained distances
 K1-O009 \\sim K1-O0
 with sigma of 0.02
 K1-O00M \\sim K1-O00N
 with sigma of 0.02
 O009-C00Q \\sim O0-C0AA
 with sigma of 0.02
 O009-C01I \\sim O0-C1AA
 with sigma of 0.02
 N3-C015 \\sim N3-C0
 with sigma of 0.02
 N4-C01D \\sim N4-C3AA
 with sigma of 0.02
 O00M-C01C \\sim O00N-C2AA
 with sigma of 0.02
 O00M-C01R \\sim O00N-C01S
 with sigma of 0.02
 C00Q-C015 \\sim C0AA-C0
 with sigma of 0.02
 C01C-C01D \\sim C2AA-C3AA
 with sigma of 0.02
 C01I-C01R \\sim C1AA-C01S
 with sigma of 0.02
 K1-C00Q \\sim K1-C0AA
 with sigma of 0.04
 K1-C01C \\sim K1-C2AA
 with sigma of 0.04
 K1-C01I \\sim K1-C1AA
 with sigma of 0.04
 K1-C01R \\sim K1-C01S
 with sigma of 0.04
 O009-C015 \\sim O0-C0
 with sigma of 0.04
 O009-C01R \\sim O0-C01S
 with sigma of 0.04
 N3-C00Q \\sim N3-C0AA
 with sigma of 0.04
 N4-C01C \\sim N4-C2AA
 with sigma of 0.04
 O00M-C01D \\sim O00N-C3AA
 with sigma of 0.04
 O00M-C01I \\sim O00N-C1AA
 with sigma of 0.04
 C00Q-C01I \\sim C0AA-C1AA
 with sigma of 0.04
 C01C-C01R \\sim C2AA-C01S
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C015) = Uanis(C00Q) = Uanis(C01I) = Uanis(C01R) = Uanis(C01C) =
Uanis(C01D) = Uanis(C01F) = Uanis(C00W) = Uanis(C00P) = Uanis(C00V) =
Uanis(C00S) = Uanis(C01A) = Uanis(C011) = Uanis(C014) = Uanis(C013) =
Uanis(C00Y) = Uanis(C012) = Uanis(C01H)
Uanis(O009) = Uanis(O00M) = Uanis(O007) = Uanis(C00P) = Uanis(O005) =
Uanis(O008) = Uanis(O006)
4. Others
 Fixed Sof: O009(0.5) O00M(0.5) C00Q(0.5) H00F(0.5) H00I(0.5) C015(0.5)
 H7(0.5) HD(0.5) C01C(0.5) H9(0.5) HF(0.5) C01D(0.5) H10(0.5) HG(0.5) C01I(0.5)
 H13(0.5) HJ(0.5) C01R(0.5) H14(0.5) HU(0.5) C0(0.5) H0A(0.5) H0B(0.5)
 C0AA(0.5) H0AA(0.5) H0AB(0.5) O0(0.5) C1AA(0.5) H1AA(0.5) H1AB(0.5) C01S(0.5)
 H15(0.5) HV(0.5) O00N(0.5) C2AA(0.5) H2AA(0.5) H2AB(0.5) C3AA(0.5) H3AA(0.5)
 H3AB(0.5)
5.a Ternary CH refined with riding coordinates:
 C00O(H00O), C00U(H00U), C010(H010), C016(H016)
5.b Secondary CH2 refined with riding coordinates:
 C00P(H00D,H00E), C00Q(H00F,H00I), C00S(H00J,H00K), C00V(H00M,H00P), C00W(H00Q,
 H00R), C00Y(H00S,H00V), C011(H3,H), C012(H4,HA), C013(H5,HB), C014(H6,HC),
 C015(H7,HD), C01A(H8,HE), C01C(H9,HF), C01D(H10,HG), C01F(H11,HH), C01H(H12,
 HI), C01I(H13,HJ), C01R(H14,HU), C0(H0A,H0B), C0AA(H0AA,H0AB), C1AA(H1AA,H1AB),
  C01S(H15,HV), C2AA(H2AA,H2AB), C3AA(H3AA,H3AB)
5.c Aromatic/amide H refined with riding coordinates:
 C00G(H00G), C00H(H00H), C00L(H00L), C00N(H00N), C00T(H00T), C00X(H00X)
5.d Idealised Me refined as rotating group:
 C00Z(H00A,H00B,H00C), C017(H01A,H01B,H01C), C018(H01D,H01E,H01F), C019(H01G,
 H01H,H01I), C01B(H01J,H01K,H01L), C01E(H01M,H01N,H01O), C01G(H01P,H01Q,H01R),
 C01J(H01S,H01T,H01U), C01K(H01V,H01W,H01X), C01L(H01Y,HK,HL), C01M(H01Z,HM,HN),
  C01N(H01,HO,HP), C01O(H1,HQ,HR), C01P(H2,HS,HT)
;
_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 0.70935(2) 0.75477(2) 0.48698(2) 0.01703(7) Uani 1 1 d . . . . .
K1 K 0.83347(2) 0.24687(3) 0.52870(2) 0.02036(9) Uani 1 1 d D . . . .
Si2 Si 0.62897(3) 0.65322(4) 0.36540(2) 0.01865(12) Uani 1 1 d . . . . .
Si1 Si 0.64699(3) 0.87082(4) 0.57471(2) 0.02102(12) Uani 1 1 d . . . . .
O005 O 0.90645(8) 0.08569(10) 0.49788(6) 0.02318(11) Uani 1 1 d . . . . .
O006 O 0.70149(8) 0.28237(10) 0.56275(6) 0.02318(11) Uani 1 1 d . . . . .
O007 O 0.69213(8) 0.23038(10) 0.43696(6) 0.02318(11) Uani 1 1 d . . . . .
O008 O 0.90240(8) 0.11354(10) 0.62354(6) 0.02318(11) Uani 1 1 d . . . . .
O009 O 0.8722(2) 0.4202(3) 0.5741(2) 0.02318(11) Uani 0.5 1 d D . P A 1
N1 N 0.70064(9) 0.77263(11) 0.56980(7) 0.0175(3) Uani 1 1 d . . . . .
N2 N 0.69078(9) 0.74283(11) 0.39811(7) 0.0165(3) Uani 1 1 d . . . . .
N3 N 0.84337(9) 0.29231(12) 0.66385(7) 0.0202(3) Uani 1 1 d D . . . .
N4 N 0.82760(10) 0.21408(12) 0.39154(7) 0.0213(3) Uani 1 1 d D . . . .
C00E C 0.68798(10) 0.63336(13) 0.63419(8) 0.0166(4) Uani 1 1 d . . . . .
C00F C 0.72105(10) 0.80498(13) 0.36077(8) 0.0152(4) Uani 1 1 d . . . . .
C00G C 0.82764(10) 0.67489(14) 0.71949(8) 0.0186(4) Uani 1 1 d . . . . .
H00G H 0.875587 0.688630 0.748536 0.022 Uiso 1 1 calc R U . . .
C00H C 0.71655(11) 0.57827(13) 0.68790(8) 0.0178(4) Uani 1 1 d . . . . .
H00H H 0.687724 0.525501 0.695266 0.021 Uiso 1 1 calc R U . . .
C00I C 0.72999(10) 0.71286(12) 0.62266(8) 0.0142(3) Uani 1 1 d . . . . .
C00J C 0.79400(11) 0.78810(13) 0.35222(8) 0.0172(4) Uani 1 1 d . . . . .
C00K C 0.80130(10) 0.73232(13) 0.66661(8) 0.0157(4) Uani 1 1 d . . . . .
C00L C 0.82181(11) 0.84843(14) 0.31376(9) 0.0199(4) Uani 1 1 d . . . . .
H00L H 0.870782 0.836562 0.308424 0.024 Uiso 1 1 calc R U . . .
O00M O 0.87996(19) 0.3909(2) 0.45329(15) 0.02318(11) Uani 0.5 1 d D . P A 1
C00N C 0.78593(11) 0.59845(14) 0.73088(8) 0.0191(4) Uani 1 1 d . . . . .
H00N H 0.804492 0.560454 0.767499 0.023 Uiso 1 1 calc R U . . .
C00O C 0.84262(11) 0.70509(14) 0.38463(9) 0.0203(4) Uani 1 1 d . . . . .
H00O H 0.810444 0.665059 0.404470 0.024 Uiso 1 1 calc R U . . .
C00P C 0.87221(12) 0.05359(15) 0.43518(9) 0.02318(11) Uani 1 1 d . . . . .
H00D H 0.818074 0.037178 0.429728 0.028 Uiso 1 1 calc R U . . .
H00E H 0.898839 -0.003872 0.426398 0.028 Uiso 1 1 calc R U . . .
C00Q C 0.8732(7) 0.4589(8) 0.6336(4) 0.02318(11) Uani 0.5 1 d D . P A 1
H00F H 0.823191 0.487792 0.631606 0.028 Uiso 0.5 1 calc R U P A 1
H00I H 0.912778 0.508928 0.645834 0.028 Uiso 0.5 1 calc R U P A 1
C00R C 0.67880(11) 0.88450(13) 0.32981(9) 0.0199(4) Uani 1 1 d . . . . .
C00S C 0.95447(12) 0.05100(15) 0.60640(9) 0.02318(11) Uani 1 1 d . . . . .
H00J H 0.969295 -0.000935 0.637689 0.028 Uiso 1 1 calc R U . . .
H00K H 1.001060 0.086141 0.605426 0.028 Uiso 1 1 calc R U . . .
C00T C 0.77997(12) 0.92516(14) 0.28315(9) 0.0225(4) Uani 1 1 d . . . . .
H00T H 0.799551 0.965192 0.256775 0.027 Uiso 1 1 calc R U . . .
C00U C 0.85043(11) 0.81416(14) 0.65586(9) 0.0214(4) Uani 1 1 d . . . . .
H00U H 0.818791 0.852767 0.620031 0.026 Uiso 1 1 calc R U . . .
C00V C 0.91659(12) 0.01038(14) 0.54250(9) 0.02318(11) Uani 1 1 d . . . . .
H00M H 0.948745 -0.040255 0.532147 0.028 Uiso 1 1 calc R U . . .
H00P H 0.866655 -0.017530 0.541839 0.028 Uiso 1 1 calc R U . . .
C00W C 0.87804(12) 0.13279(14) 0.39047(9) 0.02318(11) Uani 1 1 d . . . . .
H00Q H 0.931389 0.155606 0.401474 0.028 Uiso 1 1 calc R U . . .
H00R H 0.865353 0.106943 0.347133 0.028 Uiso 1 1 calc R U . . .
C00X C 0.70909(12) 0.94234(14) 0.29175(9) 0.0225(4) Uani 1 1 d . . . . .
H00X H 0.680234 0.995142 0.271099 0.027 Uiso 1 1 calc R U . . .
C00Y C 0.63279(11) 0.25001(15) 0.51979(9) 0.02318(11) Uani 1 1 d . . . . .
H00S H 0.588504 0.278619 0.530450 0.028 Uiso 1 1 calc R U . . .
H00V H 0.629086 0.179972 0.522653 0.028 Uiso 1 1 calc R U . . .
C00Z C 0.55235(12) 0.86908(15) 0.51449(10) 0.0269(4) Uani 1 1 d . . . . .
H00A H 0.559546 0.874353 0.472362 0.040 Uiso 1 1 calc R U . . .
H00B H 0.521584 0.922703 0.521718 0.040 Uiso 1 1 calc R U . . .
H00C H 0.526163 0.809265 0.517739 0.040 Uiso 1 1 calc R U . . .
C010 C 0.61267(11) 0.60513(14) 0.58801(9) 0.0236(4) Uani 1 1 d . . . . .
H010 H 0.599217 0.654603 0.554212 0.028 Uiso 1 1 calc R U . . .
C011 C 0.87267(12) 0.20845(15) 0.70289(9) 0.02318(11) Uani 1 1 d . . . . .
H3 H 0.829826 0.164250 0.700680 0.028 Uiso 1 1 calc R U . . .
H H 0.892927 0.229030 0.747252 0.028 Uiso 1 1 calc R U . . .
C012 C 0.63208(12) 0.27785(15) 0.45415(9) 0.02318(11) Uani 1 1 d . . . . .
H4 H 0.582492 0.260493 0.424373 0.028 Uiso 1 1 calc R U . . .
HA H 0.638651 0.347560 0.451953 0.028 Uiso 1 1 calc R U . . .
C013 C 0.70460(12) 0.25956(14) 0.62632(9) 0.02318(11) Uani 1 1 d . . . . .
H5 H 0.714641 0.190752 0.633938 0.028 Uiso 1 1 calc R U . . .
HB H 0.655254 0.274727 0.634316 0.028 Uiso 1 1 calc R U . . .
C014 C 0.76733(11) 0.31668(15) 0.66964(9) 0.02318(11) Uani 1 1 d . . . . .
H6 H 0.757639 0.385143 0.660223 0.028 Uiso 1 1 calc R U . . .
HC H 0.766497 0.305844 0.713660 0.028 Uiso 1 1 calc R U . . .
C015 C 0.8903(6) 0.3797(7) 0.6809(5) 0.02318(11) Uani 0.5 1 d D . P A 1
H7 H 0.944474 0.361737 0.688653 0.028 Uiso 0.5 1 calc R U P A 1
HD H 0.883853 0.404313 0.721019 0.028 Uiso 0.5 1 calc R U P A 1
C016 C 0.60160(12) 0.90980(15) 0.33870(11) 0.0296(5) Uani 1 1 d . . . . .
H016 H 0.584886 0.855590 0.360926 0.036 Uiso 1 1 calc R U . . .
C017 C 0.53631(12) 0.66090(16) 0.38595(10) 0.0290(5) Uani 1 1 d . . . . .
H01A H 0.545859 0.654812 0.431633 0.044 Uiso 1 1 calc R U . . .
H01B H 0.502515 0.609473 0.364829 0.044 Uiso 1 1 calc R U . . .
H01C H 0.512160 0.722414 0.372113 0.044 Uiso 1 1 calc R U . . .
C018 C 0.66877(14) 0.53181(15) 0.38972(11) 0.0326(5) Uani 1 1 d . . . . .
H01D H 0.714410 0.521974 0.375542 0.049 Uiso 1 1 calc R U . . .
H01E H 0.630521 0.483605 0.370641 0.049 Uiso 1 1 calc R U . . .
H01F H 0.682194 0.526342 0.435687 0.049 Uiso 1 1 calc R U . . .
C019 C 0.91829(12) 0.77564(16) 0.63592(11) 0.0299(5) Uani 1 1 d . . . . .
H01G H 0.949461 0.735238 0.669457 0.045 Uiso 1 1 calc R U . . .
H01H H 0.949138 0.828847 0.628206 0.045 Uiso 1 1 calc R U . . .
H01I H 0.899812 0.738115 0.597294 0.045 Uiso 1 1 calc R U . . .
C01A C 0.93440(11) 0.15562(15) 0.68373(9) 0.02318(11) Uani 1 1 d . . . . .
H8 H 0.975673 0.200121 0.681824 0.028 Uiso 1 1 calc R U . . .
HE H 0.956364 0.105654 0.715116 0.028 Uiso 1 1 calc R U . . .
C01B C 0.61979(13) 0.50987(17) 0.55698(11) 0.0333(5) Uani 1 1 d . . . . .
H01J H 0.662388 0.512639 0.538262 0.050 Uiso 1 1 calc R U . . .
H01K H 0.572484 0.496544 0.524032 0.050 Uiso 1 1 calc R U . . .
H01L H 0.629061 0.459294 0.588716 0.050 Uiso 1 1 calc R U . . .
C01C C 0.9096(4) 0.3527(7) 0.4051(4) 0.02318(11) Uani 0.5 1 d D . P A 1
H9 H 0.952524 0.308875 0.423503 0.028 Uiso 0.5 1 calc R U P A 1
HF H 0.928049 0.404388 0.382768 0.028 Uiso 0.5 1 calc R U P A 1
C01D C 0.8450(5) 0.3003(6) 0.3609(4) 0.02318(11) Uani 0.5 1 d D . P A 1
H10 H 0.799406 0.341729 0.348731 0.028 Uiso 0.5 1 calc R U P A 1
HG H 0.858993 0.282865 0.322254 0.028 Uiso 0.5 1 calc R U P A 1
C01E C 0.60832(13) 0.65414(16) 0.27744(9) 0.0295(5) Uani 1 1 d . . . . .
H01M H 0.581033 0.712680 0.260584 0.044 Uiso 1 1 calc R U . . .
H01N H 0.576794 0.598945 0.259756 0.044 Uiso 1 1 calc R U . . .
H01O H 0.656323 0.651276 0.266005 0.044 Uiso 1 1 calc R U . . .
C01F C 0.74922(11) 0.19019(15) 0.35562(9) 0.02318(11) Uani 1 1 d . . . . .
H11 H 0.739487 0.122423 0.362802 0.028 Uiso 1 1 calc R U . . .
HH H 0.743947 0.198438 0.310151 0.028 Uiso 1 1 calc R U . . .
C01G C 0.60645(14) 0.9982(2) 0.37924(11) 0.0408(6) Uani 1 1 d . . . . .
H01P H 0.647184 0.990221 0.418557 0.061 Uiso 1 1 calc R U . . .
H01Q H 0.557785 1.007777 0.388838 0.061 Uiso 1 1 calc R U . . .
H01R H 0.617490 1.053730 0.356446 0.061 Uiso 1 1 calc R U . . .
C01H C 0.69009(12) 0.25057(15) 0.37332(9) 0.02318(11) Uani 1 1 d . . . . .
H12 H 0.700909 0.318813 0.368840 0.028 Uiso 1 1 calc R U . . .
HI H 0.638858 0.236211 0.345057 0.028 Uiso 1 1 calc R U . . .
C01I C 0.8701(4) 0.4947(6) 0.5299(3) 0.02318(11) Uani 0.5 1 d D . P A 1
H13 H 0.918896 0.530010 0.540944 0.028 Uiso 0.5 1 calc R U P A 1
HJ H 0.828383 0.539892 0.529549 0.028 Uiso 0.5 1 calc R U P A 1
C01J C 0.54813(12) 0.60029(19) 0.61885(13) 0.0436(7) Uani 1 1 d . . . . .
H01S H 0.559951 0.552044 0.652171 0.065 Uiso 1 1 calc R U . . .
H01T H 0.500634 0.583309 0.587184 0.065 Uiso 1 1 calc R U . . .
H01U H 0.542239 0.662387 0.637076 0.065 Uiso 1 1 calc R U . . .
C01K C 0.62663(19) 0.87568(19) 0.65326(11) 0.0496(8) Uani 1 1 d . . . . .
H01V H 0.598165 0.818758 0.658670 0.074 Uiso 1 1 calc R U . . .
H01W H 0.596334 0.932498 0.655281 0.074 Uiso 1 1 calc R U . . .
H01X H 0.674778 0.878339 0.686810 0.074 Uiso 1 1 calc R U . . .
C01L C 0.69428(15) 0.98639(16) 0.56721(14) 0.0477(7) Uani 1 1 d . . . . .
H01Y H 0.740286 0.993578 0.602581 0.072 Uiso 1 1 calc R U . . .
HK H 0.659151 1.038913 0.567578 0.072 Uiso 1 1 calc R U . . .
HL H 0.708207 0.987280 0.527547 0.072 Uiso 1 1 calc R U . . .
C01M C 0.87483(16) 0.87954(19) 0.71292(12) 0.0470(7) Uani 1 1 d . . . . .
H01Z H 0.829691 0.901058 0.724669 0.070 Uiso 1 1 calc R U . . .
HM H 0.901759 0.934753 0.702557 0.070 Uiso 1 1 calc R U . . .
HN H 0.908745 0.844875 0.748236 0.070 Uiso 1 1 calc R U . . .
C01N C 0.86826(19) 0.6428(2) 0.33866(13) 0.0543(8) Uani 1 1 d . . . . .
H01 H 0.823530 0.616712 0.307591 0.082 Uiso 1 1 calc R U . . .
HO H 0.899626 0.590616 0.361503 0.082 Uiso 1 1 calc R U . . .
HP H 0.898237 0.680852 0.317083 0.082 Uiso 1 1 calc R U . . .
C01O C 0.54024(15) 0.9259(2) 0.27632(15) 0.0615(9) Uani 1 1 d . . . . .
H1 H 0.552940 0.982593 0.255519 0.092 Uiso 1 1 calc R U . . .
HQ H 0.490743 0.935025 0.284523 0.092 Uiso 1 1 calc R U . . .
HR H 0.537787 0.870417 0.249004 0.092 Uiso 1 1 calc R U . . .
C01P C 0.9104(2) 0.7397(2) 0.43689(16) 0.0710(12) Uani 1 1 d . . . . .
H2 H 0.943382 0.778833 0.418840 0.106 Uiso 1 1 calc R U . . .
HS H 0.939275 0.684852 0.458592 0.106 Uiso 1 1 calc R U . . .
HT H 0.892388 0.777687 0.466983 0.106 Uiso 1 1 calc R U . . .
C01R C 0.8566(2) 0.4479(3) 0.46648(18) 0.02318(11) Uani 0.5 1 d D . P A 1
H14 H 0.801174 0.434897 0.452846 0.028 Uiso 0.5 1 calc R U P A 1
HU H 0.865051 0.499211 0.438528 0.028 Uiso 0.5 1 calc R U P A 1
C0 C 0.9012(4) 0.3673(5) 0.6841(4) 0.0182(15) Uani 0.5 1 d D . P A 2
H0A H 0.952011 0.341085 0.685861 0.022 Uiso 0.5 1 calc R U P A 2
H0B H 0.902349 0.388851 0.726972 0.022 Uiso 0.5 1 calc R U P A 2
C0AA C 0.8843(4) 0.4518(6) 0.6392(3) 0.0142(13) Uani 0.5 1 d D . P A 2
H0AA H 0.830490 0.471549 0.631349 0.017 Uiso 0.5 1 calc R U P A 2
H0AB H 0.917274 0.506304 0.657976 0.017 Uiso 0.5 1 calc R U P A 2
O0 O 0.89846(15) 0.4247(2) 0.58258(14) 0.0162(7) Uani 0.5 1 d D . P A 2
C1AA C 0.8904(2) 0.4989(4) 0.5378(2) 0.0202(12) Uani 0.5 1 d D . P A 2
H1AA H 0.916511 0.557071 0.558244 0.024 Uiso 0.5 1 calc R U P A 2
H1AB H 0.835806 0.513866 0.518936 0.024 Uiso 0.5 1 calc R U P A 2
C01S C 0.9256(3) 0.4653(3) 0.48755(18) 0.0257(9) Uani 0.5 1 d D . P A 2
H15 H 0.905984 0.505938 0.449945 0.031 Uiso 0.5 1 calc R U P A 2
HV H 0.981297 0.476037 0.502954 0.031 Uiso 0.5 1 calc R U P A 2
O00N O 0.91465(16) 0.37859(19) 0.47021(12) 0.0175(6) Uani 0.5 1 d D . P A 2
C2AA C 0.9263(2) 0.3493(5) 0.4125(3) 0.0162(12) Uani 0.5 1 d D . P A 2
H2AA H 0.971099 0.306500 0.421976 0.019 Uiso 0.5 1 calc R U P A 2
H2AB H 0.939183 0.406167 0.391179 0.019 Uiso 0.5 1 calc R U P A 2
C3AA C 0.8603(3) 0.2986(5) 0.3667(3) 0.0193(13) Uani 0.5 1 d D . P A 2
H3AA H 0.818883 0.345409 0.350923 0.023 Uiso 0.5 1 calc R U P A 2
H3AB H 0.877504 0.277520 0.330259 0.023 Uiso 0.5 1 calc R U 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 1.9000(15) . ?
Fe1 N2 1.9063(15) . ?
K1 O005 2.8086(14) . ?
K1 O006 2.7673(14) . ?
K1 O007 2.8119(14) . ?
K1 O008 2.8317(14) . ?
K1 O009 2.654(4) . ?
K1 N3 3.0129(16) . ?
K1 N4 3.0413(16) . ?
K1 O00M 2.898(3) . ?
K1 O0 2.878(3) . ?
K1 O00N 2.895(3) . ?
Si2 N2 1.7111(16) . ?
Si2 C017 1.876(2) . ?
Si2 C018 1.874(2) . ?
Si2 C01E 1.875(2) . ?
Si1 N1 1.7141(16) . ?
Si1 C00Z 1.864(2) . ?
Si1 C01K 1.878(2) . ?
Si1 C01L 1.869(2) . ?
O005 C00P 1.426(2) . ?
O005 C00V 1.423(2) . ?
O006 C00Y 1.420(2) . ?
O006 C013 1.428(2) . ?
O007 C012 1.424(2) . ?
O007 C01H 1.426(2) . ?
O008 C00S 1.423(2) . ?
O008 C01A 1.424(2) . ?
O009 C00Q 1.421(9) . ?
O009 C01I 1.426(8) . ?
N1 C00I 1.417(2) . ?
N2 C00F 1.417(2) . ?
N3 C011 1.471(3) . ?
N3 C014 1.472(2) . ?
N3 C015 1.484(10) . ?
N3 C0 1.471(7) . ?
N4 C00W 1.473(3) . ?
N4 C01D 1.466(8) . ?
N4 C01F 1.469(3) . ?
N4 C3AA 1.502(7) . ?
C00E C00H 1.391(3) . ?
C00E C00I 1.419(3) . ?
C00E C010 1.519(3) . ?
C00F C00J 1.418(3) . ?
C00F C00R 1.421(3) . ?
C00G H00G 0.9500 . ?
C00G C00K 1.391(3) . ?
C00G C00N 1.381(3) . ?
C00H H00H 0.9500 . ?
C00H C00N 1.384(3) . ?
C00I C00K 1.417(3) . ?
C00J C00L 1.394(3) . ?
C00J C00O 1.519(3) . ?
C00K C00U 1.519(3) . ?
C00L H00L 0.9500 . ?
C00L C00T 1.384(3) . ?
O00M C01C 1.429(8) . ?
O00M C01R 0.990(4) . ?
C00N H00N 0.9500 . ?
C00O H00O 1.0000 . ?
C00O C01N 1.513(3) . ?
C00O C01P 1.518(3) . ?
C00P H00D 0.9900 . ?
C00P H00E 0.9900 . ?
C00P C00W 1.513(3) . ?
C00Q H00F 0.9900 . ?
C00Q H00I 0.9900 . ?
C00Q C015 1.500(10) . ?
C00R C00X 1.392(3) . ?
C00R C016 1.521(3) . ?
C00S H00J 0.9900 . ?
C00S H00K 0.9900 . ?
C00S C00V 1.501(3) . ?
C00T H00T 0.9500 . ?
C00T C00X 1.383(3) . ?
C00U H00U 1.0000 . ?
C00U C019 1.528(3) . ?
C00U C01M 1.523(3) . ?
C00V H00M 0.9900 . ?
C00V H00P 0.9900 . ?
C00W H00Q 0.9900 . ?
C00W H00R 0.9900 . ?
C00X H00X 0.9500 . ?
C00Y H00S 0.9900 . ?
C00Y H00V 0.9900 . ?
C00Y C012 1.501(3) . ?
C00Z H00A 0.9800 . ?
C00Z H00B 0.9800 . ?
C00Z H00C 0.9800 . ?
C010 H010 1.0000 . ?
C010 C01B 1.527(3) . ?
C010 C01J 1.521(3) . ?
C011 H3 0.9900 . ?
C011 H 0.9900 . ?
C011 C01A 1.508(3) . ?
C012 H4 0.9900 . ?
C012 HA 0.9900 . ?
C013 H5 0.9900 . ?
C013 HB 0.9900 . ?
C013 C014 1.504(3) . ?
C014 H6 0.9900 . ?
C014 HC 0.9900 . ?
C015 H7 0.9900 . ?
C015 HD 0.9900 . ?
C016 H016 1.0000 . ?
C016 C01G 1.521(3) . ?
C016 C01O 1.531(3) . ?
C017 H01A 0.9800 . ?
C017 H01B 0.9800 . ?
C017 H01C 0.9800 . ?
C018 H01D 0.9800 . ?
C018 H01E 0.9800 . ?
C018 H01F 0.9800 . ?
C019 H01G 0.9800 . ?
C019 H01H 0.9800 . ?
C019 H01I 0.9800 . ?
C01A H8 0.9900 . ?
C01A HE 0.9900 . ?
C01B H01J 0.9800 . ?
C01B H01K 0.9800 . ?
C01B H01L 0.9800 . ?
C01C H9 0.9900 . ?
C01C HF 0.9900 . ?
C01C C01D 1.500(9) . ?
C01D H10 0.9900 . ?
C01D HG 0.9900 . ?
C01E H01M 0.9800 . ?
C01E H01N 0.9800 . ?
C01E H01O 0.9800 . ?
C01F H11 0.9900 . ?
C01F HH 0.9900 . ?
C01F C01H 1.510(3) . ?
C01G H01P 0.9800 . ?
C01G H01Q 0.9800 . ?
C01G H01R 0.9800 . ?
C01H H12 0.9900 . ?
C01H HI 0.9900 . ?
C01I H13 0.9900 . ?
C01I HJ 0.9900 . ?
C01I C01R 1.506(7) . ?
C01J H01S 0.9800 . ?
C01J H01T 0.9800 . ?
C01J H01U 0.9800 . ?
C01K H01V 0.9800 . ?
C01K H01W 0.9800 . ?
C01K H01X 0.9800 . ?
C01L H01Y 0.9800 . ?
C01L HK 0.9800 . ?
C01L HL 0.9800 . ?
C01M H01Z 0.9800 . ?
C01M HM 0.9800 . ?
C01M HN 0.9800 . ?
C01N H01 0.9800 . ?
C01N HO 0.9800 . ?
C01N HP 0.9800 . ?
C01O H1 0.9800 . ?
C01O HQ 0.9800 . ?
C01O HR 0.9800 . ?
C01P H2 0.9800 . ?
C01P HS 0.9800 . ?
C01P HT 0.9800 . ?
C01R H14 0.9900 . ?
C01R HU 0.9900 . ?
C0 H0A 0.9900 . ?
C0 H0B 0.9900 . ?
C0 C0AA 1.524(7) . ?
C0AA H0AA 0.9900 . ?
C0AA H0AB 0.9900 . ?
C0AA O0 1.402(7) . ?
O0 C1AA 1.418(6) . ?
C1AA H1AA 0.9900 . ?
C1AA H1AB 0.9900 . ?
C1AA C01S 1.508(6) . ?
C01S H15 0.9900 . ?
C01S HV 0.9900 . ?
C01S O00N 1.276(5) . ?
O00N C2AA 1.413(6) . ?
C2AA H2AA 0.9900 . ?
C2AA H2AB 0.9900 . ?
C2AA C3AA 1.517(6) . ?
C3AA H3AA 0.9900 . ?
C3AA H3AB 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 165.34(7) . . ?
O005 K1 O007 99.27(4) . . ?
O005 K1 O008 60.20(4) . . ?
O005 K1 N3 120.77(4) . . ?
O005 K1 N4 61.43(4) . . ?
O005 K1 O00M 100.81(7) . . ?
O005 K1 O0 129.20(6) . . ?
O005 K1 O00N 93.97(6) . . ?
O006 K1 O005 136.17(4) . . ?
O006 K1 O007 61.09(4) . . ?
O006 K1 O008 99.11(4) . . ?
O006 K1 N3 60.38(4) . . ?
O006 K1 N4 120.64(4) . . ?
O006 K1 O00M 116.73(7) . . ?
O006 K1 O0 91.19(6) . . ?
O006 K1 O00N 127.00(6) . . ?
O007 K1 O008 127.44(4) . . ?
O007 K1 N3 121.40(4) . . ?
O007 K1 N4 59.95(4) . . ?
O007 K1 O00M 90.03(7) . . ?
O007 K1 O0 124.02(6) . . ?
O007 K1 O00N 102.27(7) . . ?
O008 K1 N3 60.96(4) . . ?
O008 K1 N4 121.52(4) . . ?
O008 K1 O00M 138.37(8) . . ?
O008 K1 O0 102.81(7) . . ?
O008 K1 O00N 125.25(7) . . ?
O009 K1 O005 137.54(9) . . ?
O009 K1 O006 83.80(9) . . ?
O009 K1 O007 116.25(9) . . ?
O009 K1 O008 108.13(10) . . ?
O009 K1 N3 59.65(10) . . ?
O009 K1 N4 116.58(10) . . ?
O009 K1 O00M 59.10(11) . . ?
N3 K1 N4 176.21(5) . . ?
O00M K1 N3 118.53(7) . . ?
O00M K1 N4 57.68(7) . . ?
O0 K1 N3 60.14(7) . . ?
O0 K1 N4 116.09(7) . . ?
O0 K1 O00N 54.98(8) . . ?
O00N K1 N3 114.36(6) . . ?
O00N K1 N4 61.96(6) . . ?
N2 Si2 C017 112.90(9) . . ?
N2 Si2 C018 113.07(9) . . ?
N2 Si2 C01E 110.53(9) . . ?
C018 Si2 C017 106.68(11) . . ?
C018 Si2 C01E 104.66(10) . . ?
C01E Si2 C017 108.57(10) . . ?
N1 Si1 C00Z 112.15(9) . . ?
N1 Si1 C01K 110.70(9) . . ?
N1 Si1 C01L 114.01(11) . . ?
C00Z Si1 C01K 106.06(12) . . ?
C00Z Si1 C01L 107.91(11) . . ?
C01L Si1 C01K 105.50(14) . . ?
C00P O005 K1 112.50(11) . . ?
C00V O005 K1 114.19(11) . . ?
C00V O005 C00P 112.07(15) . . ?
C00Y O006 K1 115.77(11) . . ?
C00Y O006 C013 111.75(15) . . ?
C013 O006 K1 115.52(11) . . ?
C012 O007 K1 112.93(11) . . ?
C012 O007 C01H 111.21(14) . . ?
C01H O007 K1 117.41(11) . . ?
C00S O008 K1 113.78(11) . . ?
C00S O008 C01A 112.07(15) . . ?
C01A O008 K1 113.49(11) . . ?
C00Q O009 K1 129.4(5) . . ?
C00Q O009 C01I 110.1(6) . . ?
C01I O009 K1 117.5(4) . . ?
Si1 N1 Fe1 111.82(8) . . ?
C00I N1 Fe1 127.05(12) . . ?
C00I N1 Si1 121.05(12) . . ?
Si2 N2 Fe1 113.98(8) . . ?
C00F N2 Fe1 124.14(12) . . ?
C00F N2 Si2 121.78(12) . . ?
C011 N3 K1 108.88(11) . . ?
C011 N3 C014 109.43(15) . . ?
C011 N3 C015 115.1(4) . . ?
C011 N3 C0 106.5(3) . . ?
C014 N3 K1 109.91(11) . . ?
C014 N3 C015 106.1(5) . . ?
C015 N3 K1 107.3(5) . . ?
C0 N3 K1 107.0(4) . . ?
C0 N3 C014 115.0(3) . . ?
C00W N4 K1 106.66(11) . . ?
C00W N4 C3AA 107.0(3) . . ?
C01D N4 K1 112.6(4) . . ?
C01D N4 C00W 114.6(4) . . ?
C01D N4 C01F 104.1(4) . . ?
C01F N4 K1 109.29(11) . . ?
C01F N4 C00W 109.51(15) . . ?
C01F N4 C3AA 114.3(2) . . ?
C3AA N4 K1 109.8(3) . . ?
C00H C00E C00I 119.97(17) . . ?
C00H C00E C010 118.76(17) . . ?
C00I C00E C010 121.26(16) . . ?
N2 C00F C00J 120.67(16) . . ?
N2 C00F C00R 121.18(16) . . ?
C00J C00F C00R 118.14(16) . . ?
C00K C00G H00G 119.1 . . ?
C00N C00G H00G 119.1 . . ?
C00N C00G C00K 121.75(17) . . ?
C00E C00H H00H 119.2 . . ?
C00N C00H C00E 121.63(17) . . ?
C00N C00H H00H 119.2 . . ?
N1 C00I C00E 121.10(16) . . ?
C00K C00I N1 120.93(16) . . ?
C00K C00I C00E 117.95(16) . . ?
C00F C00J C00O 120.86(16) . . ?
C00L C00J C00F 119.80(17) . . ?
C00L C00J C00O 119.33(17) . . ?
C00G C00K C00I 119.97(17) . . ?
C00G C00K C00U 119.39(17) . . ?
C00I C00K C00U 120.62(16) . . ?
C00J C00L H00L 119.1 . . ?
C00T C00L C00J 121.75(18) . . ?
C00T C00L H00L 119.1 . . ?
C01C O00M K1 113.6(4) . . ?
C01R O00M K1 100.1(3) . . ?
C01R O00M C01C 144.0(6) . . ?
C00G C00N C00H 118.72(17) . . ?
C00G C00N H00N 120.6 . . ?
C00H C00N H00N 120.6 . . ?
C00J C00O H00O 107.5 . . ?
C01N C00O C00J 112.18(17) . . ?
C01N C00O H00O 107.5 . . ?
C01N C00O C01P 110.9(2) . . ?
C01P C00O C00J 110.98(17) . . ?
C01P C00O H00O 107.5 . . ?
O005 C00P H00D 110.1 . . ?
O005 C00P H00E 110.1 . . ?
O005 C00P C00W 108.13(16) . . ?
H00D C00P H00E 108.4 . . ?
C00W C00P H00D 110.1 . . ?
C00W C00P H00E 110.1 . . ?
O009 C00Q H00F 110.1 . . ?
O009 C00Q H00I 110.1 . . ?
O009 C00Q C015 107.9(9) . . ?
H00F C00Q H00I 108.4 . . ?
C015 C00Q H00F 110.1 . . ?
C015 C00Q H00I 110.1 . . ?
C00F C00R C016 121.35(17) . . ?
C00X C00R C00F 119.76(18) . . ?
C00X C00R C016 118.86(17) . . ?
O008 C00S H00J 110.0 . . ?
O008 C00S H00K 110.0 . . ?
O008 C00S C00V 108.63(16) . . ?
H00J C00S H00K 108.3 . . ?
C00V C00S H00J 110.0 . . ?
C00V C00S H00K 110.0 . . ?
C00L C00T H00T 120.7 . . ?
C00X C00T C00L 118.64(17) . . ?
C00X C00T H00T 120.7 . . ?
C00K C00U H00U 107.4 . . ?
C00K C00U C019 109.92(16) . . ?
C00K C00U C01M 112.07(17) . . ?
C019 C00U H00U 107.4 . . ?
C01M C00U H00U 107.4 . . ?
C01M C00U C019 112.36(18) . . ?
O005 C00V C00S 107.83(16) . . ?
O005 C00V H00M 110.1 . . ?
O005 C00V H00P 110.1 . . ?
C00S C00V H00M 110.1 . . ?
C00S C00V H00P 110.1 . . ?
H00M C00V H00P 108.5 . . ?
N4 C00W C00P 113.65(16) . . ?
N4 C00W H00Q 108.8 . . ?
N4 C00W H00R 108.8 . . ?
C00P C00W H00Q 108.8 . . ?
C00P C00W H00R 108.8 . . ?
H00Q C00W H00R 107.7 . . ?
C00R C00X H00X 119.1 . . ?
C00T C00X C00R 121.89(18) . . ?
C00T C00X H00X 119.1 . . ?
O006 C00Y H00S 109.8 . . ?
O006 C00Y H00V 109.8 . . ?
O006 C00Y C012 109.27(16) . . ?
H00S C00Y H00V 108.3 . . ?
C012 C00Y H00S 109.8 . . ?
C012 C00Y H00V 109.8 . . ?
Si1 C00Z H00A 109.5 . . ?
Si1 C00Z H00B 109.5 . . ?
Si1 C00Z H00C 109.5 . . ?
H00A C00Z H00B 109.5 . . ?
H00A C00Z H00C 109.5 . . ?
H00B C00Z H00C 109.5 . . ?
C00E C010 H010 107.9 . . ?
C00E C010 C01B 110.86(17) . . ?
C00E C010 C01J 112.38(17) . . ?
C01B C010 H010 107.9 . . ?
C01J C010 H010 107.9 . . ?
C01J C010 C01B 109.71(18) . . ?
N3 C011 H3 108.7 . . ?
N3 C011 H 108.7 . . ?
N3 C011 C01A 114.05(16) . . ?
H3 C011 H 107.6 . . ?
C01A C011 H3 108.7 . . ?
C01A C011 H 108.7 . . ?
O007 C012 C00Y 109.77(16) . . ?
O007 C012 H4 109.7 . . ?
O007 C012 HA 109.7 . . ?
C00Y C012 H4 109.7 . . ?
C00Y C012 HA 109.7 . . ?
H4 C012 HA 108.2 . . ?
O006 C013 H5 110.0 . . ?
O006 C013 HB 110.0 . . ?
O006 C013 C014 108.69(16) . . ?
H5 C013 HB 108.3 . . ?
C014 C013 H5 110.0 . . ?
C014 C013 HB 110.0 . . ?
N3 C014 C013 112.97(16) . . ?
N3 C014 H6 109.0 . . ?
N3 C014 HC 109.0 . . ?
C013 C014 H6 109.0 . . ?
C013 C014 HC 109.0 . . ?
H6 C014 HC 107.8 . . ?
N3 C015 C00Q 116.4(8) . . ?
N3 C015 H7 108.2 . . ?
N3 C015 HD 108.2 . . ?
C00Q C015 H7 108.2 . . ?
C00Q C015 HD 108.2 . . ?
H7 C015 HD 107.3 . . ?
C00R C016 H016 107.9 . . ?
C00R C016 C01G 111.40(18) . . ?
C00R C016 C01O 112.9(2) . . ?
C01G C016 H016 107.9 . . ?
C01G C016 C01O 108.5(2) . . ?
C01O C016 H016 107.9 . . ?
Si2 C017 H01A 109.5 . . ?
Si2 C017 H01B 109.5 . . ?
Si2 C017 H01C 109.5 . . ?
H01A C017 H01B 109.5 . . ?
H01A C017 H01C 109.5 . . ?
H01B C017 H01C 109.5 . . ?
Si2 C018 H01D 109.5 . . ?
Si2 C018 H01E 109.5 . . ?
Si2 C018 H01F 109.5 . . ?
H01D C018 H01E 109.5 . . ?
H01D C018 H01F 109.5 . . ?
H01E C018 H01F 109.5 . . ?
C00U C019 H01G 109.5 . . ?
C00U C019 H01H 109.5 . . ?
C00U C019 H01I 109.5 . . ?
H01G C019 H01H 109.5 . . ?
H01G C019 H01I 109.5 . . ?
H01H C019 H01I 109.5 . . ?
O008 C01A C011 108.90(16) . . ?
O008 C01A H8 109.9 . . ?
O008 C01A HE 109.9 . . ?
C011 C01A H8 109.9 . . ?
C011 C01A HE 109.9 . . ?
H8 C01A HE 108.3 . . ?
C010 C01B H01J 109.5 . . ?
C010 C01B H01K 109.5 . . ?
C010 C01B H01L 109.5 . . ?
H01J C01B H01K 109.5 . . ?
H01J C01B H01L 109.5 . . ?
H01K C01B H01L 109.5 . . ?
O00M C01C H9 110.5 . . ?
O00M C01C HF 110.5 . . ?
O00M C01C C01D 106.0(7) . . ?
H9 C01C HF 108.7 . . ?
C01D C01C H9 110.5 . . ?
C01D C01C HF 110.5 . . ?
N4 C01D C01C 109.7(7) . . ?
N4 C01D H10 109.7 . . ?
N4 C01D HG 109.7 . . ?
C01C C01D H10 109.7 . . ?
C01C C01D HG 109.7 . . ?
H10 C01D HG 108.2 . . ?
Si2 C01E H01M 109.5 . . ?
Si2 C01E H01N 109.5 . . ?
Si2 C01E H01O 109.5 . . ?
H01M C01E H01N 109.5 . . ?
H01M C01E H01O 109.5 . . ?
H01N C01E H01O 109.5 . . ?
N4 C01F H11 109.0 . . ?
N4 C01F HH 109.0 . . ?
N4 C01F C01H 113.06(16) . . ?
H11 C01F HH 107.8 . . ?
C01H C01F H11 109.0 . . ?
C01H C01F HH 109.0 . . ?
C016 C01G H01P 109.5 . . ?
C016 C01G H01Q 109.5 . . ?
C016 C01G H01R 109.5 . . ?
H01P C01G H01Q 109.5 . . ?
H01P C01G H01R 109.5 . . ?
H01Q C01G H01R 109.5 . . ?
O007 C01H C01F 108.78(16) . . ?
O007 C01H H12 109.9 . . ?
O007 C01H HI 109.9 . . ?
C01F C01H H12 109.9 . . ?
C01F C01H HI 109.9 . . ?
H12 C01H HI 108.3 . . ?
O009 C01I H13 110.4 . . ?
O009 C01I HJ 110.4 . . ?
O009 C01I C01R 106.4(5) . . ?
H13 C01I HJ 108.6 . . ?
C01R C01I H13 110.4 . . ?
C01R C01I HJ 110.4 . . ?
C010 C01J H01S 109.5 . . ?
C010 C01J H01T 109.5 . . ?
C010 C01J H01U 109.5 . . ?
H01S C01J H01T 109.5 . . ?
H01S C01J H01U 109.5 . . ?
H01T C01J H01U 109.5 . . ?
Si1 C01K H01V 109.5 . . ?
Si1 C01K H01W 109.5 . . ?
Si1 C01K H01X 109.5 . . ?
H01V C01K H01W 109.5 . . ?
H01V C01K H01X 109.5 . . ?
H01W C01K H01X 109.5 . . ?
Si1 C01L H01Y 109.5 . . ?
Si1 C01L HK 109.5 . . ?
Si1 C01L HL 109.5 . . ?
H01Y C01L HK 109.5 . . ?
H01Y C01L HL 109.5 . . ?
HK C01L HL 109.5 . . ?
C00U C01M H01Z 109.5 . . ?
C00U C01M HM 109.5 . . ?
C00U C01M HN 109.5 . . ?
H01Z C01M HM 109.5 . . ?
H01Z C01M HN 109.5 . . ?
HM C01M HN 109.5 . . ?
C00O C01N H01 109.5 . . ?
C00O C01N HO 109.5 . . ?
C00O C01N HP 109.5 . . ?
H01 C01N HO 109.5 . . ?
H01 C01N HP 109.5 . . ?
HO C01N HP 109.5 . . ?
C016 C01O H1 109.5 . . ?
C016 C01O HQ 109.5 . . ?
C016 C01O HR 109.5 . . ?
H1 C01O HQ 109.5 . . ?
H1 C01O HR 109.5 . . ?
HQ C01O HR 109.5 . . ?
C00O C01P H2 109.5 . . ?
C00O C01P HS 109.5 . . ?
C00O C01P HT 109.5 . . ?
H2 C01P HS 109.5 . . ?
H2 C01P HT 109.5 . . ?
HS C01P HT 109.5 . . ?
O00M C01R C01I 131.1(5) . . ?
O00M C01R H14 104.5 . . ?
O00M C01R HU 104.5 . . ?
C01I C01R H14 104.5 . . ?
C01I C01R HU 104.5 . . ?
H14 C01R HU 105.6 . . ?
N3 C0 H0A 109.4 . . ?
N3 C0 H0B 109.4 . . ?
N3 C0 C0AA 111.3(5) . . ?
H0A C0 H0B 108.0 . . ?
C0AA C0 H0A 109.4 . . ?
C0AA C0 H0B 109.4 . . ?
C0 C0AA H0AA 110.0 . . ?
C0 C0AA H0AB 110.0 . . ?
H0AA C0AA H0AB 108.4 . . ?
O0 C0AA C0 108.4(6) . . ?
O0 C0AA H0AA 110.0 . . ?
O0 C0AA H0AB 110.0 . . ?
C0AA O0 K1 116.7(4) . . ?
C0AA O0 C1AA 114.6(4) . . ?
C1AA O0 K1 113.5(3) . . ?
O0 C1AA H1AA 110.2 . . ?
O0 C1AA H1AB 110.2 . . ?
O0 C1AA C01S 107.6(4) . . ?
H1AA C1AA H1AB 108.5 . . ?
C01S C1AA H1AA 110.2 . . ?
C01S C1AA H1AB 110.2 . . ?
C1AA C01S H15 108.0 . . ?
C1AA C01S HV 108.0 . . ?
H15 C01S HV 107.2 . . ?
O00N C01S C1AA 117.2(4) . . ?
O00N C01S H15 108.0 . . ?
O00N C01S HV 108.0 . . ?
C01S O00N K1 122.2(2) . . ?
C01S O00N C2AA 119.9(4) . . ?
C2AA O00N K1 116.3(3) . . ?
O00N C2AA H2AA 108.2 . . ?
O00N C2AA H2AB 108.2 . . ?
O00N C2AA C3AA 116.5(5) . . ?
H2AA C2AA H2AB 107.3 . . ?
C3AA C2AA H2AA 108.2 . . ?
C3AA C2AA H2AB 108.2 . . ?
N4 C3AA C2AA 116.8(5) . . ?
N4 C3AA H3AA 108.1 . . ?
N4 C3AA H3AB 108.1 . . ?
C2AA C3AA H3AA 108.1 . . ?
C2AA C3AA H3AB 108.1 . . ?
H3AA C3AA H3AB 107.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C00I C00E -86.2(2) . . . . ?
Fe1 N1 C00I C00K 95.67(19) . . . . ?
Fe1 N2 C00F C00J 87.10(19) . . . . ?
Fe1 N2 C00F C00R -94.28(19) . . . . ?
K1 O005 C00P C00W 60.79(17) . . . . ?
K1 O005 C00V C00S -51.91(17) . . . . ?
K1 O006 C00Y C012 -46.19(18) . . . . ?
K1 O006 C013 C014 59.38(17) . . . . ?
K1 O007 C012 C00Y -49.27(18) . . . . ?
K1 O007 C01H C01F 53.97(18) . . . . ?
K1 O008 C00S C00V -49.20(18) . . . . ?
K1 O008 C01A C011 58.04(17) . . . . ?
K1 O009 C00Q C015 30.6(12) . . . . ?
K1 O009 C01I C01R -8.7(6) . . . . ?
K1 N3 C011 C01A 38.73(19) . . . . ?
K1 N3 C014 C013 35.89(18) . . . . ?
K1 N3 C015 C00Q 44.5(10) . . . . ?
K1 N3 C0 C0AA 53.3(6) . . . . ?
K1 N4 C00W C00P 40.56(18) . . . . ?
K1 N4 C01D C01C 41.0(8) . . . . ?
K1 N4 C01F C01H 41.93(18) . . . . ?
K1 N4 C3AA C2AA 34.9(6) . . . . ?
K1 O00M C01C C01D 64.2(7) . . . . ?
K1 O00M C01R C01I 62.0(6) . . . . ?
K1 O0 C1AA C01S -56.2(3) . . . . ?
K1 O00N C2AA C3AA 40.4(6) . . . . ?
Si2 N2 C00F C00J -96.73(18) . . . . ?
Si2 N2 C00F C00R 81.9(2) . . . . ?
Si1 N1 C00I C00E 90.62(19) . . . . ?
Si1 N1 C00I C00K -87.55(19) . . . . ?
O005 C00P C00W N4 -71.2(2) . . . . ?
O006 C00Y C012 O007 64.3(2) . . . . ?
O006 C013 C014 N3 -64.1(2) . . . . ?
O008 C00S C00V O005 67.9(2) . . . . ?
O009 C00Q C015 N3 -50.1(12) . . . . ?
O009 C01I C01R O00M -45.1(8) . . . . ?
N1 C00I C00K C00G 177.44(16) . . . . ?
N1 C00I C00K C00U -4.0(3) . . . . ?
N2 C00F C00J C00L 178.06(16) . . . . ?
N2 C00F C00J C00O -2.1(3) . . . . ?
N2 C00F C00R C00X -177.84(17) . . . . ?
N2 C00F C00R C016 3.9(3) . . . . ?
N3 C011 C01A O008 -67.2(2) . . . . ?
N3 C0 C0AA O0 -71.1(7) . . . . ?
N4 C01F C01H O007 -65.2(2) . . . . ?
C00E C00H C00N C00G -0.5(3) . . . . ?
C00E C00I C00K C00G -0.8(3) . . . . ?
C00E C00I C00K C00U 177.79(16) . . . . ?
C00F C00J C00L C00T -0.1(3) . . . . ?
C00F C00J C00O C01N 126.5(2) . . . . ?
C00F C00J C00O C01P -108.8(3) . . . . ?
C00F C00R C00X C00T -0.3(3) . . . . ?
C00F C00R C016 C01G 107.2(2) . . . . ?
C00F C00R C016 C01O -130.4(2) . . . . ?
C00G C00K C00U C019 72.4(2) . . . . ?
C00G C00K C00U C01M -53.3(3) . . . . ?
C00H C00E C00I N1 -177.15(16) . . . . ?
C00H C00E C00I C00K 1.1(3) . . . . ?
C00H C00E C010 C01B -65.9(2) . . . . ?
C00H C00E C010 C01J 57.2(2) . . . . ?
C00I C00E C00H C00N -0.5(3) . . . . ?
C00I C00E C010 C01B 112.5(2) . . . . ?
C00I C00E C010 C01J -124.3(2) . . . . ?
C00I C00K C00U C019 -106.2(2) . . . . ?
C00I C00K C00U C01M 128.2(2) . . . . ?
C00J C00F C00R C00X 0.8(3) . . . . ?
C00J C00F C00R C016 -177.47(17) . . . . ?
C00J C00L C00T C00X 0.6(3) . . . . ?
C00K C00G C00N C00H 0.8(3) . . . . ?
C00L C00J C00O C01N -53.7(3) . . . . ?
C00L C00J C00O C01P 71.0(3) . . . . ?
C00L C00T C00X C00R -0.4(3) . . . . ?
O00M C01C C01D N4 -70.3(9) . . . . ?
C00N C00G C00K C00I -0.1(3) . . . . ?
C00N C00G C00K C00U -178.73(17) . . . . ?
C00O C00J C00L C00T -179.93(17) . . . . ?
C00P O005 C00V C00S 178.69(16) . . . . ?
C00Q O009 C01I C01R -171.3(6) . . . . ?
C00R C00F C00J C00L -0.6(3) . . . . ?
C00R C00F C00J C00O 179.20(16) . . . . ?
C00S O008 C01A C011 -171.37(16) . . . . ?
C00V O005 C00P C00W -168.94(15) . . . . ?
C00W N4 C01D C01C -81.2(7) . . . . ?
C00W N4 C01F C01H 158.44(16) . . . . ?
C00W N4 C3AA C2AA -80.5(6) . . . . ?
C00X C00R C016 C01G -71.1(2) . . . . ?
C00X C00R C016 C01O 51.3(3) . . . . ?
C00Y O006 C013 C014 -165.45(16) . . . . ?
C00Z Si1 N1 Fe1 52.87(12) . . . . ?
C00Z Si1 N1 C00I -124.36(15) . . . . ?
C010 C00E C00H C00N 178.03(17) . . . . ?
C010 C00E C00I N1 4.4(3) . . . . ?
C010 C00E C00I C00K -177.38(17) . . . . ?
C011 N3 C014 C013 -83.6(2) . . . . ?
C011 N3 C015 C00Q 165.8(7) . . . . ?
C011 N3 C0 C0AA 169.6(5) . . . . ?
C012 O007 C01H C01F -173.82(16) . . . . ?
C013 O006 C00Y C012 178.76(16) . . . . ?
C014 N3 C011 C01A 158.88(16) . . . . ?
C014 N3 C015 C00Q -73.0(10) . . . . ?
C014 N3 C0 C0AA -69.1(7) . . . . ?
C015 N3 C011 C01A -81.7(6) . . . . ?
C015 N3 C014 C013 151.6(5) . . . . ?
C016 C00R C00X C00T 178.01(18) . . . . ?
C017 Si2 N2 Fe1 53.42(12) . . . . ?
C017 Si2 N2 C00F -123.10(15) . . . . ?
C018 Si2 N2 Fe1 -67.81(12) . . . . ?
C018 Si2 N2 C00F 115.67(15) . . . . ?
C01A O008 C00S C00V -179.64(16) . . . . ?
C01C O00M C01R C01I -138.1(8) . . . . ?
C01D N4 C00W C00P 165.9(4) . . . . ?
C01D N4 C01F C01H -78.6(5) . . . . ?
C01E Si2 N2 Fe1 175.24(10) . . . . ?
C01E Si2 N2 C00F -1.28(18) . . . . ?
C01F N4 C00W C00P -77.6(2) . . . . ?
C01F N4 C01D C01C 159.2(6) . . . . ?
C01F N4 C3AA C2AA 158.1(4) . . . . ?
C01H O007 C012 C00Y 176.29(16) . . . . ?
C01I O009 C00Q C015 -169.5(7) . . . . ?
C01K Si1 N1 Fe1 171.11(12) . . . . ?
C01K Si1 N1 C00I -6.12(19) . . . . ?
C01L Si1 N1 Fe1 -70.15(13) . . . . ?
C01L Si1 N1 C00I 112.62(17) . . . . ?
C01R O00M C01C C01D -94.1(10) . . . . ?
C0 N3 C011 C01A -76.3(4) . . . . ?
C0 N3 C014 C013 156.7(4) . . . . ?
C0 C0AA O0 K1 48.2(6) . . . . ?
C0 C0AA O0 C1AA -175.6(4) . . . . ?
C0AA O0 C1AA C01S 166.3(4) . . . . ?
O0 C1AA C01S O00N 39.6(5) . . . . ?
C1AA C01S O00N K1 -3.5(5) . . . . ?
C1AA C01S O00N C2AA 161.9(4) . . . . ?
C01S O00N C2AA C3AA -125.9(5) . . . . ?
O00N C2AA C3AA N4 -53.3(7) . . . . ?
C3AA N4 C00W C00P 158.0(3) . . . . ?
C3AA N4 C01F C01H -81.5(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_crypt_2
_database_code_depnum_ccdc_archive 'CCDC 2130487'
loop_
_audit_author_name
_audit_author_address
'Gunnar Werncke'
;Philipps Univeristaet Marburg
Germany
;
_audit_update_record             
;
2021-12-22 deposited with the CCDC.	2022-06-09 downloaded from the CCDC.
;
_audit_creation_date             2021-12-22
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.06.29 svn.r12e2184c for OlexSys, GUI svn.r6372)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        K{crypt}[Fe(S2CNMes)(N{Dipp}TMS)2]
_chemical_formula_moiety         'C40 H63 Fe N3 S2 Si2, C18 H36 K N2 O6'
_chemical_formula_sum            'C58 H99 Fe K N5 O6 S2 Si2'
_chemical_formula_weight         1177.67
_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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   13.8538(8)
_cell_length_b                   24.6616(14)
_cell_length_c                   23.5229(13)
_cell_angle_alpha                90
_cell_angle_beta                 90.755(2)
_cell_angle_gamma                90
_cell_volume                     8036.1(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9992
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      26.82
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.361
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1637 before and 0.0874 after correction. The Ratio of minimum to maximum transmission is 0.7917. The λ/2 correction factor is Not present.'
_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    0.973
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2540
_exptl_crystal_size_max          0.487
_exptl_crystal_size_mid          0.152
_exptl_crystal_size_min          0.117
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1409
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            237874
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.904
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10618
_reflns_number_total             14145
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     693
_refine_ls_number_reflns         14145
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0566
_refine_ls_restrained_S_all      1.048
_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)+(0.0511P)²+6.3339P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1235
_refine_ls_wR_factor_ref         0.1300
_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 Ternary CH refined with riding coordinates:
 C18(H18), C26(H26), C36(H36), C37(H37)
2.b Secondary CH2 refined with riding coordinates:
 C42(H42A,H42B), C52(H52A,H52B), C15(H15A,H15B), C33(H33A,H33B), C17(H17A,
 H17B), C9(H9A,H9B), C43(H43A,H43B), C45(H45A,H45B), C47(H47A,H47B), C3(H3A,
 H3B), C49(H49A,H49B), C25(H25A,H25B), C51(H51A,H51B), C13(H13A,H13B), C53(H53A,
 H53B), C27(H27A,H27B), C55(H55A,H55B), C7(H7A,H7B)
2.c Aromatic/amide H refined with riding coordinates:
 C22(H22), C30(H30), C32(H32), C34(H34), C38(H38), C44(H44), C58(H58), C35(H35)
2.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C28(H28A,H28B,H28C), C40(H40A,H40B,H40C), C46(H46A,H46B,
 H46C), C48(H48A,H48B,H48C), C50(H50A,H50B,H50C), C56(H56A,H56B,H56C), C31(H31A,
 H31B,H31C), C16(H16A,H16B,H16C), C19(H19A,H19B,H19C), C39(H39A,H39B,H39C),
 C5(H5A,H5B,H5C), C41(H41A,H41B,H41C), C21(H21A,H21B,H21C), C11(H11A,H11B,H11C),
  C23(H23A,H23B,H23C), C57(H57A,H57B,H57C)
;
_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 0.28268(3) 0.29456(2) 0.48001(2) 0.02702(11) Uani 1 1 d . . . . .
S1 S 0.31697(5) 0.22322(3) 0.54362(3) 0.03003(16) Uani 1 1 d . . . . .
K1 K 0.70746(5) 0.35305(3) 0.22027(3) 0.04478(19) Uani 1 1 d . . . . .
S2 S 0.42680(5) 0.25711(3) 0.44335(3) 0.03408(18) Uani 1 1 d . . . . .
Si1 Si 0.42111(5) 0.38518(3) 0.53548(4) 0.03060(19) Uani 1 1 d . . . . .
Si2 Si 0.13362(7) 0.20708(3) 0.42919(4) 0.0456(2) Uani 1 1 d . . . . .
O1 O 0.56792(14) 0.37162(9) 0.13733(9) 0.0414(5) Uani 1 1 d . . . . .
N2 N 0.30507(15) 0.36468(9) 0.51362(10) 0.0272(5) Uani 1 1 d . . . . .
O4 O 0.87627(16) 0.35447(11) 0.15131(11) 0.0585(7) Uani 1 1 d . . . . .
O6 O 0.83544(16) 0.26460(10) 0.22184(9) 0.0537(6) Uani 1 1 d . . . . .
N3 N 0.16954(17) 0.27484(9) 0.43603(10) 0.0346(6) Uani 1 1 d . . . . .
N1 N 0.47300(16) 0.17027(9) 0.51141(10) 0.0309(5) Uani 1 1 d . . . . .
O3 O 0.52866(17) 0.29552(11) 0.22402(9) 0.0568(6) Uani 1 1 d . . . . .
C14 C 0.23010(18) 0.39975(10) 0.53287(12) 0.0269(6) Uani 1 1 d . . . . .
O2 O 0.7182(2) 0.46101(13) 0.25817(13) 0.0793(9) Uani 1 1 d . . . . .
O5 O 0.7191(2) 0.37653(15) 0.33742(12) 0.0863(11) Uani 1 1 d . . . . .
C4 C 0.1181(2) 0.31189(12) 0.39935(13) 0.0371(7) Uani 1 1 d . . . . .
C6 C 0.0270(2) 0.33250(12) 0.41562(14) 0.0398(8) Uani 1 1 d . . . . .
C8 C 0.4146(2) 0.44820(12) 0.57931(14) 0.0406(8) Uani 1 1 d . . . . .
H8A H 0.380112 0.476413 0.557853 0.061 Uiso 1 1 calc R U . . .
H8B H 0.480031 0.460732 0.588558 0.061 Uiso 1 1 calc R U . . .
H8C H 0.380090 0.440509 0.614524 0.061 Uiso 1 1 calc R U . . .
C10 C 0.18658(19) 0.39023(11) 0.58576(13) 0.0342(7) Uani 1 1 d . . . . .
C12 C 0.20477(19) 0.44674(11) 0.50138(13) 0.0337(7) Uani 1 1 d . . . . .
C1 C 0.41757(19) 0.21032(11) 0.50017(12) 0.0287(6) Uani 1 1 d . . . . .
C2 C 0.5558(2) 0.15686(12) 0.47988(12) 0.0350(7) Uani 1 1 d . . . . .
N4 N 0.7362(2) 0.44246(12) 0.13402(14) 0.0577(8) Uani 1 1 d . . . . .
C18 C -0.0133(2) 0.32248(12) 0.47386(15) 0.0444(8) Uani 1 1 d . . . . .
H18 H 0.038270 0.304453 0.497249 0.053 Uiso 1 1 calc R U . . .
C20 C 0.6429(2) 0.18400(12) 0.48847(13) 0.0399(7) Uani 1 1 d . . . . .
C22 C 0.7253(2) 0.16465(13) 0.46194(15) 0.0500(9) Uani 1 1 d . . . . .
H22 H 0.784329 0.183664 0.467572 0.060 Uiso 1 1 calc R U . . .
C24 C 0.5535(2) 0.10969(13) 0.44628(14) 0.0470(8) Uani 1 1 d . . . . .
C26 C 0.2121(2) 0.34101(12) 0.62199(13) 0.0370(7) Uani 1 1 d . . . . .
H26 H 0.268550 0.323008 0.603834 0.044 Uiso 1 1 calc R U . . .
C28 C 0.6488(2) 0.23280(13) 0.52698(16) 0.0499(9) Uani 1 1 d . . . . .
H28A H 0.616480 0.263630 0.508616 0.075 Uiso 1 1 calc R U . . .
H28B H 0.716709 0.241864 0.534371 0.075 Uiso 1 1 calc R U . . .
H28C H 0.617143 0.224620 0.562987 0.075 Uiso 1 1 calc R U . . .
C30 C 0.1378(2) 0.48274(12) 0.52420(15) 0.0408(8) Uani 1 1 d . . . . .
H30 H 0.120339 0.514211 0.503184 0.049 Uiso 1 1 calc R U . . .
C32 C 0.1199(2) 0.42766(13) 0.60612(14) 0.0434(8) Uani 1 1 d . . . . .
H32 H 0.089691 0.421205 0.641506 0.052 Uiso 1 1 calc R U . . .
C34 C 0.0970(2) 0.47405(13) 0.57566(16) 0.0472(9) Uani 1 1 d . . . . .
H34 H 0.052955 0.499700 0.590644 0.057 Uiso 1 1 calc R U . . .
C36 C 0.2476(2) 0.45925(12) 0.44468(14) 0.0405(8) Uani 1 1 d . . . . .
H36 H 0.291218 0.428561 0.434420 0.049 Uiso 1 1 calc R U . . .
C38 C -0.0262(2) 0.36305(13) 0.37648(17) 0.0518(9) Uani 1 1 d . . . . .
H38 H -0.087721 0.376527 0.386963 0.062 Uiso 1 1 calc R U . . .
C40 C 0.4822(2) 0.33489(12) 0.58270(14) 0.0408(7) Uani 1 1 d . . . . .
H40A H 0.447397 0.332231 0.618584 0.061 Uiso 1 1 calc R U . . .
H40B H 0.548742 0.346577 0.590382 0.061 Uiso 1 1 calc R U . . .
H40C H 0.482727 0.299387 0.563996 0.061 Uiso 1 1 calc R U . . .
C42 C 0.4728(2) 0.35379(16) 0.15043(14) 0.0516(9) Uani 1 1 d . . . . .
H42A H 0.430910 0.355980 0.116108 0.062 Uiso 1 1 calc R U . . .
H42B H 0.445068 0.377316 0.180139 0.062 Uiso 1 1 calc R U . . .
C44 C 0.6385(3) 0.09294(14) 0.42053(15) 0.0550(10) Uani 1 1 d . . . . .
H44 H 0.636463 0.061841 0.396708 0.066 Uiso 1 1 calc R U . . .
C46 C -0.0394(2) 0.37537(14) 0.50329(17) 0.0551(10) Uani 1 1 d . . . . .
H46A H 0.014552 0.400894 0.500443 0.083 Uiso 1 1 calc R U . . .
H46B H -0.052612 0.368256 0.543433 0.083 Uiso 1 1 calc R U . . .
H46C H -0.096888 0.390998 0.484950 0.083 Uiso 1 1 calc R U . . .
C48 C 0.1695(2) 0.46393(14) 0.39795(16) 0.0531(9) Uani 1 1 d . . . . .
H48A H 0.127489 0.494880 0.406077 0.080 Uiso 1 1 calc R U . . .
H48B H 0.130946 0.430614 0.396898 0.080 Uiso 1 1 calc R U . . .
H48C H 0.200187 0.469289 0.361081 0.080 Uiso 1 1 calc R U . . .
C50 C 0.4988(2) 0.39810(13) 0.47312(15) 0.0457(8) Uani 1 1 d . . . . .
H50A H 0.498060 0.366250 0.448197 0.069 Uiso 1 1 calc R U . . .
H50B H 0.565063 0.405218 0.486167 0.069 Uiso 1 1 calc R U . . .
H50C H 0.474239 0.429628 0.452104 0.069 Uiso 1 1 calc R U . . .
C52 C 0.5660(3) 0.42231(13) 0.10793(15) 0.0492(8) Uani 1 1 d . . . . .
H52A H 0.543433 0.451299 0.133664 0.059 Uiso 1 1 calc R U . . .
H52B H 0.520762 0.420211 0.075059 0.059 Uiso 1 1 calc R U . . .
C54 C 0.1548(2) 0.32521(14) 0.34562(14) 0.0477(8) Uani 1 1 d . . . . .
C56 C 0.2431(3) 0.35610(15) 0.68171(14) 0.0570(9) Uani 1 1 d . . . . .
H56A H 0.294813 0.383177 0.680196 0.085 Uiso 1 1 calc R U . . .
H56B H 0.266740 0.323718 0.701640 0.085 Uiso 1 1 calc R U . . .
H56C H 0.188002 0.371193 0.702041 0.085 Uiso 1 1 calc R U . . .
N5 N 0.6791(3) 0.26311(16) 0.30541(12) 0.0776(12) Uani 1 1 d . . . . .
C58 C 0.0074(3) 0.37411(15) 0.32363(18) 0.0596(10) Uani 1 1 d . . . . .
H58 H -0.031061 0.394175 0.297344 0.072 Uiso 1 1 calc R U . . .
C29 C 0.7252(3) 0.11930(14) 0.42799(16) 0.0553(10) Uani 1 1 d . . . . .
C15 C 0.4777(3) 0.29726(16) 0.17084(14) 0.0546(9) Uani 1 1 d . . . . .
H15A H 0.411602 0.282800 0.175543 0.065 Uiso 1 1 calc R U . . .
H15B H 0.511213 0.274451 0.142646 0.065 Uiso 1 1 calc R U . . .
C31 C 0.1305(3) 0.29986(14) 0.62232(17) 0.0568(10) Uani 1 1 d . . . . .
H31A H 0.073813 0.315883 0.640345 0.085 Uiso 1 1 calc R U . . .
H31B H 0.150954 0.267649 0.643681 0.085 Uiso 1 1 calc R U . . .
H31C H 0.113962 0.289523 0.583161 0.085 Uiso 1 1 calc R U . . .
C16 C 0.0762(3) 0.18063(14) 0.49530(17) 0.0586(10) Uani 1 1 d . . . . .
H16A H 0.121366 0.184518 0.527466 0.088 Uiso 1 1 calc R U . . .
H16B H 0.059941 0.142256 0.490154 0.088 Uiso 1 1 calc R U . . .
H16C H 0.017329 0.201276 0.502864 0.088 Uiso 1 1 calc R U . . .
C33 C 0.9182(3) 0.30227(16) 0.14409(18) 0.0639(11) Uani 1 1 d . . . . .
H33A H 0.982194 0.305878 0.126273 0.077 Uiso 1 1 calc R U . . .
H33B H 0.876557 0.280006 0.118747 0.077 Uiso 1 1 calc R U . . .
C17 C 0.9287(3) 0.27558(17) 0.19978(18) 0.0652(12) Uani 1 1 d . . . . .
H17A H 0.965121 0.241291 0.195652 0.078 Uiso 1 1 calc R U . . .
H17B H 0.965044 0.299410 0.226316 0.078 Uiso 1 1 calc R U . . .
C35 C 0.0979(3) 0.35596(15) 0.30842(16) 0.0586(10) Uani 1 1 d . . . . .
H35 H 0.121865 0.364629 0.271859 0.070 Uiso 1 1 calc R U . . .
C9 C 0.6648(3) 0.43504(14) 0.08795(15) 0.0545(9) Uani 1 1 d . . . . .
H9A H 0.686733 0.405284 0.062983 0.065 Uiso 1 1 calc R U . . .
H9B H 0.662134 0.468572 0.064835 0.065 Uiso 1 1 calc R U . . .
C37 C 0.2521(3) 0.30472(17) 0.32635(15) 0.0591(10) Uani 1 1 d . . . . .
H37 H 0.276338 0.278581 0.355751 0.071 Uiso 1 1 calc R U . . .
C19 C 0.2337(3) 0.16011(13) 0.41018(17) 0.0585(10) Uani 1 1 d . . . . .
H19A H 0.268798 0.174903 0.377781 0.088 Uiso 1 1 calc R U . . .
H19B H 0.206889 0.124584 0.400021 0.088 Uiso 1 1 calc R U . . .
H19C H 0.277943 0.156178 0.442768 0.088 Uiso 1 1 calc R U . . .
C39 C 0.3079(3) 0.51141(14) 0.44539(18) 0.0610(10) Uani 1 1 d . . . . .
H39A H 0.333702 0.517953 0.407413 0.092 Uiso 1 1 calc R U . . .
H39B H 0.361387 0.507572 0.472776 0.092 Uiso 1 1 calc R U . . .
H39C H 0.267135 0.542021 0.456445 0.092 Uiso 1 1 calc R U . . .
C5 C 0.4612(3) 0.07855(16) 0.4394(2) 0.0757(14) Uani 1 1 d . . . . .
H5A H 0.431962 0.073259 0.476653 0.114 Uiso 1 1 calc R U . . .
H5B H 0.474737 0.043189 0.422212 0.114 Uiso 1 1 calc R U . . .
H5C H 0.416599 0.098856 0.414676 0.114 Uiso 1 1 calc R U . . .
C41 C 0.0437(3) 0.20031(15) 0.36852(18) 0.0665(12) Uani 1 1 d . . . . .
H41A H -0.012285 0.223463 0.375730 0.100 Uiso 1 1 calc R U . . .
H41B H 0.022744 0.162463 0.365370 0.100 Uiso 1 1 calc R U . . .
H41C H 0.074075 0.211477 0.332994 0.100 Uiso 1 1 calc R U . . .
C21 C -0.1027(3) 0.28579(15) 0.47454(19) 0.0655(11) Uani 1 1 d . . . . .
H21A H -0.156563 0.304086 0.455099 0.098 Uiso 1 1 calc R U . . .
H21B H -0.120248 0.278152 0.513962 0.098 Uiso 1 1 calc R U . . .
H21C H -0.088437 0.251682 0.454985 0.098 Uiso 1 1 calc R U . . .
C43 C 0.8684(3) 0.38325(19) 0.0993(2) 0.0759(13) Uani 1 1 d . . . . .
H43A H 0.822092 0.364700 0.073438 0.091 Uiso 1 1 calc R U . . .
H43B H 0.931970 0.384453 0.080556 0.091 Uiso 1 1 calc R U . . .
C11 C 0.3237(3) 0.3506(2) 0.32356(19) 0.0795(13) Uani 1 1 d . . . . .
H11A H 0.300993 0.377565 0.295873 0.119 Uiso 1 1 calc R U . . .
H11B H 0.386532 0.336482 0.311893 0.119 Uiso 1 1 calc R U . . .
H11C H 0.330115 0.367550 0.361092 0.119 Uiso 1 1 calc R U . . .
C45 C 0.8417(3) 0.23519(19) 0.27441(16) 0.0751(14) Uani 1 1 d . . . . .
H45A H 0.869849 0.258553 0.304562 0.090 Uiso 1 1 calc R U . . .
H45B H 0.883741 0.203059 0.269938 0.090 Uiso 1 1 calc R U . . .
C23 C 0.8173(3) 0.10003(17) 0.3998(2) 0.0830(15) Uani 1 1 d . . . . .
H23A H 0.802762 0.068858 0.375291 0.124 Uiso 1 1 calc R U . . .
H23B H 0.864589 0.089367 0.429066 0.124 Uiso 1 1 calc R U . . .
H23C H 0.844002 0.129463 0.376806 0.124 Uiso 1 1 calc R U . . .
C47 C 0.5358(3) 0.2416(2) 0.24516(19) 0.0801(13) Uani 1 1 d . . . . .
H47A H 0.577641 0.219669 0.220260 0.096 Uiso 1 1 calc R U . . .
H47B H 0.471134 0.224609 0.245887 0.096 Uiso 1 1 calc R U . . .
C3 C 0.7437(4) 0.2180(2) 0.29028(17) 0.0866(16) Uani 1 1 d . . . . .
H3A H 0.714382 0.197722 0.258085 0.104 Uiso 1 1 calc R U . . .
H3B H 0.748734 0.192860 0.323013 0.104 Uiso 1 1 calc R U . . .
C49 C 0.6972(4) 0.4304(3) 0.3522(2) 0.109(2) Uani 1 1 d . . . . .
H49A H 0.714852 0.437117 0.392494 0.131 Uiso 1 1 calc R U . . .
H49B H 0.627219 0.437165 0.347120 0.131 Uiso 1 1 calc R U . . .
C25 C 0.8343(3) 0.43965(19) 0.1111(2) 0.0814(13) Uani 1 1 d . . . . .
H25A H 0.879533 0.456839 0.138635 0.098 Uiso 1 1 calc R U . . .
H25B H 0.836239 0.460882 0.075466 0.098 Uiso 1 1 calc R U . . .
C51 C 0.7522(4) 0.4665(2) 0.3153(2) 0.102(2) Uani 1 1 d . . . . .
H51A H 0.744402 0.504503 0.327985 0.122 Uiso 1 1 calc R U . . .
H51B H 0.821589 0.457149 0.317638 0.122 Uiso 1 1 calc R U . . .
C13 C 0.6687(4) 0.3394(3) 0.37300(18) 0.115(2) Uani 1 1 d . . . . .
H13A H 0.598546 0.341190 0.364567 0.139 Uiso 1 1 calc R U . . .
H13B H 0.679241 0.349121 0.413434 0.139 Uiso 1 1 calc R U . . .
C53 C 0.7657(4) 0.4971(2) 0.2213(3) 0.1022(19) Uani 1 1 d . . . . .
H53A H 0.834766 0.487067 0.219056 0.123 Uiso 1 1 calc R U . . .
H53B H 0.761615 0.534398 0.236497 0.123 Uiso 1 1 calc R U . . .
C27 C 0.7203(4) 0.49517(16) 0.1624(2) 0.0796(13) Uani 1 1 d . . . . .
H27A H 0.650030 0.501776 0.165291 0.096 Uiso 1 1 calc R U . . .
H27B H 0.747979 0.524464 0.138890 0.096 Uiso 1 1 calc R U . . .
C55 C 0.5785(4) 0.2439(2) 0.30452(19) 0.1010(19) Uani 1 1 d . . . . .
H55A H 0.538880 0.268401 0.328045 0.121 Uiso 1 1 calc R U . . .
H55B H 0.575886 0.207266 0.321664 0.121 Uiso 1 1 calc R U . . .
C7 C 0.7051(4) 0.2832(2) 0.36229(16) 0.114(2) Uani 1 1 d . . . . .
H7A H 0.776289 0.282903 0.366743 0.137 Uiso 1 1 calc R U . . .
H7B H 0.678267 0.258367 0.391127 0.137 Uiso 1 1 calc R U . . .
C57 C 0.2455(4) 0.2742(2) 0.26990(18) 0.0911(15) Uani 1 1 d . . . . .
H57A H 0.196239 0.245840 0.272413 0.137 Uiso 1 1 calc R U . . .
H57B H 0.308093 0.257695 0.261660 0.137 Uiso 1 1 calc R U . . .
H57C H 0.227882 0.299597 0.239420 0.137 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 S1 2.3539(8) . ?
Fe1 S2 2.3724(8) . ?
Fe1 N2 1.925(2) . ?
Fe1 N3 1.929(2) . ?
S1 C1 1.768(3) . ?
K1 O1 2.767(2) . ?
K1 O4 2.864(2) . ?
K1 O6 2.811(2) . ?
K1 O3 2.857(3) . ?
K1 O2 2.811(3) . ?
K1 O5 2.818(3) . ?
K1 N4 3.026(3) . ?
K1 N5 3.017(4) . ?
S2 C1 1.772(3) . ?
Si1 N2 1.756(2) . ?
Si1 C8 1.868(3) . ?
Si1 C40 1.861(3) . ?
Si1 C50 1.858(3) . ?
Si2 N3 1.750(2) . ?
Si2 C16 1.873(4) . ?
Si2 C19 1.865(3) . ?
Si2 C41 1.889(3) . ?
O1 C42 1.426(4) . ?
O1 C52 1.429(4) . ?
N2 C14 1.430(3) . ?
O4 C33 1.423(4) . ?
O4 C43 1.418(5) . ?
O6 C17 1.425(4) . ?
O6 C45 1.435(4) . ?
N3 C4 1.439(4) . ?
N1 C1 1.277(3) . ?
N1 C2 1.414(4) . ?
O3 C15 1.429(4) . ?
O3 C47 1.423(5) . ?
C14 C10 1.409(4) . ?
C14 C12 1.417(4) . ?
O2 C51 1.424(5) . ?
O2 C53 1.411(6) . ?
O5 C49 1.407(6) . ?
O5 C13 1.429(7) . ?
C4 C6 1.418(4) . ?
C4 C54 1.407(5) . ?
C6 C18 1.506(5) . ?
C6 C38 1.393(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C10 C26 1.522(4) . ?
C10 C32 1.395(4) . ?
C12 C30 1.396(4) . ?
C12 C36 1.499(4) . ?
C2 C20 1.392(4) . ?
C2 C24 1.407(4) . ?
N4 C9 1.469(4) . ?
N4 C25 1.470(5) . ?
N4 C27 1.479(5) . ?
C18 H18 1.0000 . ?
C18 C46 1.522(4) . ?
C18 C21 1.535(4) . ?
C20 C22 1.393(4) . ?
C20 C28 1.508(4) . ?
C22 H22 0.9500 . ?
C22 C29 1.374(5) . ?
C24 C44 1.394(5) . ?
C24 C5 1.498(5) . ?
C26 H26 1.0000 . ?
C26 C56 1.510(4) . ?
C26 C31 1.520(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C30 H30 0.9500 . ?
C30 C34 1.360(5) . ?
C32 H32 0.9500 . ?
C32 C34 1.385(5) . ?
C34 H34 0.9500 . ?
C36 H36 1.0000 . ?
C36 C48 1.537(4) . ?
C36 C39 1.534(4) . ?
C38 H38 0.9500 . ?
C38 C58 1.361(5) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C15 1.476(5) . ?
C44 H44 0.9500 . ?
C44 C29 1.374(5) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C9 1.487(5) . ?
C54 C35 1.394(5) . ?
C54 C37 1.515(5) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
N5 C3 1.474(5) . ?
N5 C55 1.473(6) . ?
N5 C7 1.467(5) . ?
C58 H58 0.9500 . ?
C58 C35 1.383(5) . ?
C29 C23 1.523(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C17 1.472(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C35 H35 0.9500 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C37 H37 1.0000 . ?
C37 C11 1.506(6) . ?
C37 C57 1.528(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C25 1.496(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C3 1.475(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C55 1.510(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C51 1.463(8) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C7 1.498(7) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C27 1.515(7) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 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
S1 Fe1 S2 77.08(3) . . ?
N2 Fe1 S1 112.35(7) . . ?
N2 Fe1 S2 111.54(7) . . ?
N2 Fe1 N3 124.90(9) . . ?
N3 Fe1 S1 107.96(7) . . ?
N3 Fe1 S2 112.88(8) . . ?
C1 S1 Fe1 85.47(9) . . ?
O1 K1 O4 99.60(7) . . ?
O1 K1 O6 124.92(7) . . ?
O1 K1 O3 60.39(7) . . ?
O1 K1 O2 95.77(8) . . ?
O1 K1 O5 133.32(7) . . ?
O1 K1 N4 60.23(7) . . ?
O1 K1 N5 119.60(9) . . ?
O4 K1 N4 59.71(8) . . ?
O4 K1 N5 119.95(8) . . ?
O6 K1 O4 59.82(8) . . ?
O6 K1 O3 99.28(8) . . ?
O6 K1 O2 134.42(8) . . ?
O6 K1 O5 96.81(7) . . ?
O6 K1 N4 119.05(8) . . ?
O6 K1 N5 60.55(8) . . ?
O3 K1 O4 137.59(7) . . ?
O3 K1 N4 120.29(8) . . ?
O3 K1 N5 59.61(9) . . ?
O2 K1 O4 97.34(9) . . ?
O2 K1 O3 120.20(9) . . ?
O2 K1 O5 59.55(11) . . ?
O2 K1 N4 61.03(9) . . ?
O2 K1 N5 119.51(10) . . ?
O5 K1 O4 120.97(9) . . ?
O5 K1 O3 96.34(9) . . ?
O5 K1 N4 119.97(10) . . ?
O5 K1 N5 60.55(11) . . ?
N5 K1 N4 179.46(9) . . ?
C1 S2 Fe1 84.83(9) . . ?
N2 Si1 C8 110.50(12) . . ?
N2 Si1 C40 112.98(12) . . ?
N2 Si1 C50 110.84(13) . . ?
C40 Si1 C8 104.48(15) . . ?
C50 Si1 C8 109.03(14) . . ?
C50 Si1 C40 108.76(15) . . ?
N3 Si2 C16 112.30(15) . . ?
N3 Si2 C19 113.80(15) . . ?
N3 Si2 C41 109.74(15) . . ?
C16 Si2 C41 108.27(18) . . ?
C19 Si2 C16 107.92(18) . . ?
C19 Si2 C41 104.40(17) . . ?
C42 O1 K1 115.80(18) . . ?
C42 O1 C52 111.3(2) . . ?
C52 O1 K1 119.65(18) . . ?
Si1 N2 Fe1 121.40(12) . . ?
C14 N2 Fe1 124.03(17) . . ?
C14 N2 Si1 113.53(17) . . ?
C33 O4 K1 113.2(2) . . ?
C43 O4 K1 116.2(2) . . ?
C43 O4 C33 112.1(3) . . ?
C17 O6 K1 115.0(2) . . ?
C17 O6 C45 111.4(3) . . ?
C45 O6 K1 115.74(18) . . ?
Si2 N3 Fe1 121.20(13) . . ?
C4 N3 Fe1 123.64(19) . . ?
C4 N3 Si2 114.39(18) . . ?
C1 N1 C2 124.2(2) . . ?
C15 O3 K1 112.14(19) . . ?
C47 O3 K1 114.7(2) . . ?
C47 O3 C15 111.4(3) . . ?
C10 C14 N2 120.0(2) . . ?
C10 C14 C12 119.5(2) . . ?
C12 C14 N2 120.3(2) . . ?
C51 O2 K1 113.9(3) . . ?
C53 O2 K1 115.1(2) . . ?
C53 O2 C51 111.7(4) . . ?
C49 O5 K1 115.2(3) . . ?
C49 O5 C13 110.6(4) . . ?
C13 O5 K1 114.8(3) . . ?
C6 C4 N3 120.1(3) . . ?
C54 C4 N3 120.3(3) . . ?
C54 C4 C6 119.5(3) . . ?
C4 C6 C18 121.9(3) . . ?
C38 C6 C4 118.7(3) . . ?
C38 C6 C18 119.4(3) . . ?
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 . . ?
C14 C10 C26 121.9(2) . . ?
C32 C10 C14 119.1(3) . . ?
C32 C10 C26 119.0(3) . . ?
C14 C12 C36 122.4(2) . . ?
C30 C12 C14 118.7(3) . . ?
C30 C12 C36 118.9(3) . . ?
S1 C1 S2 112.60(15) . . ?
N1 C1 S1 119.7(2) . . ?
N1 C1 S2 127.7(2) . . ?
C20 C2 N1 121.3(3) . . ?
C20 C2 C24 119.5(3) . . ?
C24 C2 N1 118.4(3) . . ?
C9 N4 K1 108.1(2) . . ?
C9 N4 C25 109.9(3) . . ?
C9 N4 C27 109.8(3) . . ?
C25 N4 K1 110.0(2) . . ?
C25 N4 C27 110.5(3) . . ?
C27 N4 K1 108.4(2) . . ?
C6 C18 H18 107.6 . . ?
C6 C18 C46 111.5(3) . . ?
C6 C18 C21 114.5(3) . . ?
C46 C18 H18 107.6 . . ?
C46 C18 C21 107.7(3) . . ?
C21 C18 H18 107.6 . . ?
C2 C20 C22 119.0(3) . . ?
C2 C20 C28 120.8(3) . . ?
C22 C20 C28 120.3(3) . . ?
C20 C22 H22 118.5 . . ?
C29 C22 C20 122.9(3) . . ?
C29 C22 H22 118.5 . . ?
C2 C24 C5 119.9(3) . . ?
C44 C24 C2 118.4(3) . . ?
C44 C24 C5 121.7(3) . . ?
C10 C26 H26 107.0 . . ?
C56 C26 C10 112.7(3) . . ?
C56 C26 H26 107.0 . . ?
C56 C26 C31 111.3(3) . . ?
C31 C26 C10 111.6(3) . . ?
C31 C26 H26 107.0 . . ?
C20 C28 H28A 109.5 . . ?
C20 C28 H28B 109.5 . . ?
C20 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C12 C30 H30 119.1 . . ?
C34 C30 C12 121.9(3) . . ?
C34 C30 H30 119.1 . . ?
C10 C32 H32 119.4 . . ?
C34 C32 C10 121.1(3) . . ?
C34 C32 H32 119.4 . . ?
C30 C34 C32 119.7(3) . . ?
C30 C34 H34 120.1 . . ?
C32 C34 H34 120.1 . . ?
C12 C36 H36 107.8 . . ?
C12 C36 C48 111.6(3) . . ?
C12 C36 C39 112.6(3) . . ?
C48 C36 H36 107.8 . . ?
C39 C36 H36 107.8 . . ?
C39 C36 C48 108.9(3) . . ?
C6 C38 H38 119.1 . . ?
C58 C38 C6 121.8(3) . . ?
C58 C38 H38 119.1 . . ?
Si1 C40 H40A 109.5 . . ?
Si1 C40 H40B 109.5 . . ?
Si1 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O1 C42 H42A 109.9 . . ?
O1 C42 H42B 109.9 . . ?
O1 C42 C15 108.9(3) . . ?
H42A C42 H42B 108.3 . . ?
C15 C42 H42A 109.9 . . ?
C15 C42 H42B 109.9 . . ?
C24 C44 H44 118.5 . . ?
C29 C44 C24 123.1(3) . . ?
C29 C44 H44 118.5 . . ?
C18 C46 H46A 109.5 . . ?
C18 C46 H46B 109.5 . . ?
C18 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C36 C48 H48A 109.5 . . ?
C36 C48 H48B 109.5 . . ?
C36 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Si1 C50 H50A 109.5 . . ?
Si1 C50 H50B 109.5 . . ?
Si1 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O1 C52 H52A 109.9 . . ?
O1 C52 H52B 109.9 . . ?
O1 C52 C9 109.0(3) . . ?
H52A C52 H52B 108.3 . . ?
C9 C52 H52A 109.9 . . ?
C9 C52 H52B 109.9 . . ?
C4 C54 C37 121.6(3) . . ?
C35 C54 C4 118.9(3) . . ?
C35 C54 C37 119.4(3) . . ?
C26 C56 H56A 109.5 . . ?
C26 C56 H56B 109.5 . . ?
C26 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C3 N5 K1 108.1(2) . . ?
C55 N5 K1 111.0(2) . . ?
C55 N5 C3 109.3(4) . . ?
C7 N5 K1 108.9(3) . . ?
C7 N5 C3 109.4(3) . . ?
C7 N5 C55 110.0(4) . . ?
C38 C58 H58 120.2 . . ?
C38 C58 C35 119.6(3) . . ?
C35 C58 H58 120.2 . . ?
C22 C29 C44 117.0(3) . . ?
C22 C29 C23 120.8(4) . . ?
C44 C29 C23 122.2(4) . . ?
O3 C15 C42 109.4(3) . . ?
O3 C15 H15A 109.8 . . ?
O3 C15 H15B 109.8 . . ?
C42 C15 H15A 109.8 . . ?
C42 C15 H15B 109.8 . . ?
H15A C15 H15B 108.2 . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O4 C33 H33A 109.8 . . ?
O4 C33 H33B 109.8 . . ?
O4 C33 C17 109.5(3) . . ?
H33A C33 H33B 108.2 . . ?
C17 C33 H33A 109.8 . . ?
C17 C33 H33B 109.8 . . ?
O6 C17 C33 109.2(3) . . ?
O6 C17 H17A 109.8 . . ?
O6 C17 H17B 109.8 . . ?
C33 C17 H17A 109.8 . . ?
C33 C17 H17B 109.8 . . ?
H17A C17 H17B 108.3 . . ?
C54 C35 H35 119.3 . . ?
C58 C35 C54 121.4(4) . . ?
C58 C35 H35 119.3 . . ?
N4 C9 C52 114.0(3) . . ?
N4 C9 H9A 108.8 . . ?
N4 C9 H9B 108.8 . . ?
C52 C9 H9A 108.8 . . ?
C52 C9 H9B 108.8 . . ?
H9A C9 H9B 107.6 . . ?
C54 C37 H37 107.4 . . ?
C54 C37 C57 112.4(3) . . ?
C11 C37 C54 110.6(3) . . ?
C11 C37 H37 107.4 . . ?
C11 C37 C57 111.3(4) . . ?
C57 C37 H37 107.4 . . ?
Si2 C19 H19A 109.5 . . ?
Si2 C19 H19B 109.5 . . ?
Si2 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C24 C5 H5A 109.5 . . ?
C24 C5 H5B 109.5 . . ?
C24 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si2 C41 H41A 109.5 . . ?
Si2 C41 H41B 109.5 . . ?
Si2 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O4 C43 H43A 109.9 . . ?
O4 C43 H43B 109.9 . . ?
O4 C43 C25 109.0(4) . . ?
H43A C43 H43B 108.3 . . ?
C25 C43 H43A 109.9 . . ?
C25 C43 H43B 109.9 . . ?
C37 C11 H11A 109.5 . . ?
C37 C11 H11B 109.5 . . ?
C37 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O6 C45 H45A 110.0 . . ?
O6 C45 H45B 110.0 . . ?
O6 C45 C3 108.6(3) . . ?
H45A C45 H45B 108.4 . . ?
C3 C45 H45A 110.0 . . ?
C3 C45 H45B 110.0 . . ?
C29 C23 H23A 109.5 . . ?
C29 C23 H23B 109.5 . . ?
C29 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O3 C47 H47A 110.0 . . ?
O3 C47 H47B 110.0 . . ?
O3 C47 C55 108.2(4) . . ?
H47A C47 H47B 108.4 . . ?
C55 C47 H47A 110.0 . . ?
C55 C47 H47B 110.0 . . ?
N5 C3 C45 114.0(4) . . ?
N5 C3 H3A 108.7 . . ?
N5 C3 H3B 108.7 . . ?
C45 C3 H3A 108.7 . . ?
C45 C3 H3B 108.7 . . ?
H3A C3 H3B 107.6 . . ?
O5 C49 H49A 110.1 . . ?
O5 C49 H49B 110.1 . . ?
O5 C49 C51 108.2(4) . . ?
H49A C49 H49B 108.4 . . ?
C51 C49 H49A 110.1 . . ?
C51 C49 H49B 110.1 . . ?
N4 C25 C43 114.1(3) . . ?
N4 C25 H25A 108.7 . . ?
N4 C25 H25B 108.7 . . ?
C43 C25 H25A 108.7 . . ?
C43 C25 H25B 108.7 . . ?
H25A C25 H25B 107.6 . . ?
O2 C51 C49 109.5(4) . . ?
O2 C51 H51A 109.8 . . ?
O2 C51 H51B 109.8 . . ?
C49 C51 H51A 109.8 . . ?
C49 C51 H51B 109.8 . . ?
H51A C51 H51B 108.2 . . ?
O5 C13 H13A 109.9 . . ?
O5 C13 H13B 109.9 . . ?
O5 C13 C7 109.0(4) . . ?
H13A C13 H13B 108.3 . . ?
C7 C13 H13A 109.9 . . ?
C7 C13 H13B 109.9 . . ?
O2 C53 H53A 109.5 . . ?
O2 C53 H53B 109.5 . . ?
O2 C53 C27 110.6(4) . . ?
H53A C53 H53B 108.1 . . ?
C27 C53 H53A 109.5 . . ?
C27 C53 H53B 109.5 . . ?
N4 C27 C53 112.1(4) . . ?
N4 C27 H27A 109.2 . . ?
N4 C27 H27B 109.2 . . ?
C53 C27 H27A 109.2 . . ?
C53 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
N5 C55 C47 112.6(3) . . ?
N5 C55 H55A 109.1 . . ?
N5 C55 H55B 109.1 . . ?
C47 C55 H55A 109.1 . . ?
C47 C55 H55B 109.1 . . ?
H55A C55 H55B 107.8 . . ?
N5 C7 C13 112.7(3) . . ?
N5 C7 H7A 109.0 . . ?
N5 C7 H7B 109.0 . . ?
C13 C7 H7A 109.0 . . ?
C13 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
C37 C57 H57A 109.5 . . ?
C37 C57 H57B 109.5 . . ?
C37 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 S1 C1 S2 1.54(12) . . . . ?
Fe1 S1 C1 N1 -177.7(2) . . . . ?
Fe1 S2 C1 S1 -1.53(12) . . . . ?
Fe1 S2 C1 N1 177.6(3) . . . . ?
Fe1 N2 C14 C10 79.1(3) . . . . ?
Fe1 N2 C14 C12 -106.2(3) . . . . ?
Fe1 N3 C4 C6 -106.7(3) . . . . ?
Fe1 N3 C4 C54 77.3(3) . . . . ?
K1 O1 C42 C15 -49.4(3) . . . . ?
K1 O1 C52 C9 48.8(3) . . . . ?
K1 O4 C33 C17 -48.9(3) . . . . ?
K1 O4 C43 C25 53.9(4) . . . . ?
K1 O6 C17 C33 -49.7(3) . . . . ?
K1 O6 C45 C3 54.6(4) . . . . ?
K1 O3 C15 C42 -49.4(3) . . . . ?
K1 O3 C47 C55 58.6(4) . . . . ?
K1 O2 C51 C49 -50.4(4) . . . . ?
K1 O2 C53 C27 54.8(5) . . . . ?
K1 O5 C49 C51 -49.0(4) . . . . ?
K1 O5 C13 C7 56.3(4) . . . . ?
K1 N4 C9 C52 44.3(3) . . . . ?
K1 N4 C25 C43 41.1(5) . . . . ?
K1 N4 C27 C53 42.0(4) . . . . ?
K1 N5 C3 C45 43.1(4) . . . . ?
K1 N5 C55 C47 38.9(5) . . . . ?
K1 N5 C7 C13 42.1(5) . . . . ?
Si1 N2 C14 C10 -89.3(3) . . . . ?
Si1 N2 C14 C12 85.3(3) . . . . ?
Si2 N3 C4 C6 83.2(3) . . . . ?
Si2 N3 C4 C54 -92.7(3) . . . . ?
O1 C42 C15 O3 66.5(3) . . . . ?
O1 C52 C9 N4 -63.2(4) . . . . ?
N2 C14 C10 C26 -4.3(4) . . . . ?
N2 C14 C10 C32 174.2(2) . . . . ?
N2 C14 C12 C30 -173.9(2) . . . . ?
N2 C14 C12 C36 5.8(4) . . . . ?
O4 C33 C17 O6 66.5(4) . . . . ?
O4 C43 C25 N4 -65.0(5) . . . . ?
O6 C45 C3 N5 -67.4(4) . . . . ?
N3 C4 C6 C18 7.8(4) . . . . ?
N3 C4 C6 C38 -172.4(3) . . . . ?
N3 C4 C54 C35 172.4(3) . . . . ?
N3 C4 C54 C37 -4.6(5) . . . . ?
N1 C2 C20 C22 171.6(3) . . . . ?
N1 C2 C20 C28 -6.9(4) . . . . ?
N1 C2 C24 C44 -172.6(3) . . . . ?
N1 C2 C24 C5 6.9(5) . . . . ?
O3 C47 C55 N5 -66.2(5) . . . . ?
C14 C10 C26 C56 125.6(3) . . . . ?
C14 C10 C26 C31 -108.3(3) . . . . ?
C14 C10 C32 C34 -0.9(4) . . . . ?
C14 C12 C30 C34 0.3(4) . . . . ?
C14 C12 C36 C48 121.1(3) . . . . ?
C14 C12 C36 C39 -116.1(3) . . . . ?
O2 C53 C27 N4 -67.2(5) . . . . ?
O5 C49 C51 O2 66.5(5) . . . . ?
O5 C13 C7 N5 -67.9(6) . . . . ?
C4 C6 C18 C46 125.1(3) . . . . ?
C4 C6 C18 C21 -112.4(3) . . . . ?
C4 C6 C38 C58 -0.9(5) . . . . ?
C4 C54 C35 C58 1.0(5) . . . . ?
C4 C54 C37 C11 -110.3(4) . . . . ?
C4 C54 C37 C57 124.7(4) . . . . ?
C6 C4 C54 C35 -3.6(5) . . . . ?
C6 C4 C54 C37 179.4(3) . . . . ?
C6 C38 C58 C35 -1.8(5) . . . . ?
C8 Si1 N2 Fe1 -168.32(15) . . . . ?
C8 Si1 N2 C14 0.5(2) . . . . ?
C10 C14 C12 C30 0.8(4) . . . . ?
C10 C14 C12 C36 -179.6(3) . . . . ?
C10 C32 C34 C30 1.9(5) . . . . ?
C12 C14 C10 C26 -178.9(2) . . . . ?
C12 C14 C10 C32 -0.5(4) . . . . ?
C12 C30 C34 C32 -1.7(5) . . . . ?
C1 N1 C2 C20 80.5(4) . . . . ?
C1 N1 C2 C24 -109.8(3) . . . . ?
C2 N1 C1 S1 -179.2(2) . . . . ?
C2 N1 C1 S2 1.7(4) . . . . ?
C2 C20 C22 C29 -0.9(5) . . . . ?
C2 C24 C44 C29 2.3(5) . . . . ?
C18 C6 C38 C58 178.9(3) . . . . ?
C20 C2 C24 C44 -2.7(5) . . . . ?
C20 C2 C24 C5 176.7(3) . . . . ?
C20 C22 C29 C44 0.3(5) . . . . ?
C20 C22 C29 C23 179.7(3) . . . . ?
C24 C2 C20 C22 2.1(5) . . . . ?
C24 C2 C20 C28 -176.5(3) . . . . ?
C24 C44 C29 C22 -1.1(5) . . . . ?
C24 C44 C29 C23 179.5(3) . . . . ?
C26 C10 C32 C34 177.6(3) . . . . ?
C28 C20 C22 C29 177.7(3) . . . . ?
C30 C12 C36 C48 -59.2(4) . . . . ?
C30 C12 C36 C39 63.6(4) . . . . ?
C32 C10 C26 C56 -52.8(4) . . . . ?
C32 C10 C26 C31 73.2(4) . . . . ?
C36 C12 C30 C34 -179.4(3) . . . . ?
C38 C6 C18 C46 -54.7(4) . . . . ?
C38 C6 C18 C21 67.9(4) . . . . ?
C38 C58 C35 C54 1.7(6) . . . . ?
C40 Si1 N2 Fe1 -51.66(19) . . . . ?
C40 Si1 N2 C14 117.1(2) . . . . ?
C42 O1 C52 C9 -171.8(3) . . . . ?
C50 Si1 N2 Fe1 70.70(18) . . . . ?
C50 Si1 N2 C14 -120.5(2) . . . . ?
C52 O1 C42 C15 169.6(3) . . . . ?
C54 C4 C6 C18 -176.2(3) . . . . ?
C54 C4 C6 C38 3.5(4) . . . . ?
C15 O3 C47 C55 -172.6(3) . . . . ?
C16 Si2 N3 Fe1 75.13(19) . . . . ?
C16 Si2 N3 C4 -114.5(2) . . . . ?
C33 O4 C43 C25 -173.8(3) . . . . ?
C17 O6 C45 C3 -171.5(3) . . . . ?
C35 C54 C37 C11 72.7(4) . . . . ?
C35 C54 C37 C57 -52.3(5) . . . . ?
C9 N4 C25 C43 -77.8(5) . . . . ?
C9 N4 C27 C53 159.9(4) . . . . ?
C37 C54 C35 C58 178.0(4) . . . . ?
C19 Si2 N3 Fe1 -47.8(2) . . . . ?
C19 Si2 N3 C4 122.5(2) . . . . ?
C5 C24 C44 C29 -177.2(4) . . . . ?
C41 Si2 N3 Fe1 -164.40(18) . . . . ?
C41 Si2 N3 C4 5.9(3) . . . . ?
C43 O4 C33 C17 177.3(3) . . . . ?
C45 O6 C17 C33 176.0(3) . . . . ?
C47 O3 C15 C42 -179.5(3) . . . . ?
C3 N5 C55 C47 -80.3(5) . . . . ?
C3 N5 C7 C13 160.1(5) . . . . ?
C49 O5 C13 C7 -171.3(4) . . . . ?
C25 N4 C9 C52 164.3(3) . . . . ?
C25 N4 C27 C53 -78.6(5) . . . . ?
C51 O2 C53 C27 -173.3(4) . . . . ?
C13 O5 C49 C51 178.9(4) . . . . ?
C53 O2 C51 C49 177.0(4) . . . . ?
C27 N4 C9 C52 -73.9(4) . . . . ?
C27 N4 C25 C43 160.8(4) . . . . ?
C55 N5 C3 C45 164.0(3) . . . . ?
C55 N5 C7 C13 -79.8(6) . . . . ?
C7 N5 C3 C45 -75.4(5) . . . . ?
C7 N5 C55 C47 159.5(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.205 0.000 0.500 1179.5 241.7 ?
2 -0.312 0.500 0.000 1179.5 241.7 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
