# 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 
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data_2
_database_code_depnum_ccdc_archive 'CCDC 2178649'
loop_
_audit_author_name
_audit_author_address
'Gregoire Sieg'
;Philipps Universitaet Marburg
Germany
;
_audit_update_record             
;
2022-06-13 deposited with the CCDC.	2022-11-09 downloaded from the CCDC.
;
_audit_creation_date             2022-05-05
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2019.07.11 svn.r3635 for OlexSys, GUI svn.r5848)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C55 H112 Fe K2 N3 O13 Si6'
_chemical_formula_sum            'C55 H112 Fe K2 N3 O13 Si6'
_chemical_formula_weight         1326.06
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.7165(3)
_cell_length_b                   17.9760(4)
_cell_length_c                   19.6298(4)
_cell_angle_alpha                80.4780(10)
_cell_angle_beta                 84.3760(10)
_cell_angle_gamma                84.0040(10)
_cell_volume                     3696.40(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9985
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.82
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.467
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.7100
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0866 before and 0.0504 after correction.
The Ratio of minimum to maximum transmission is 0.9512.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark blue'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             1430
_exptl_crystal_size_max          0.519
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0521
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.836
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            87985
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.836
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.363
_diffrn_reflns_theta_min         1.917
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.836
_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                16122
_reflns_number_total             22101
_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 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL n/a (Sheldrick, 2008)'
_computing_structure_solution    'XT n/a (Sheldrick, 2015)'
_refine_diff_density_max         0.656
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     902
_refine_ls_number_reflns         22101
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0345
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0482P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0868
_refine_ls_wR_factor_ref         0.0918
_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
 K2-O8 \\sim K2-O14
 with sigma of 0.04
 K2-O9 \\sim K2-O15
 with sigma of 0.04
 K2-O10 \\sim K2-O16
 with sigma of 0.04
 K2-O11 \\sim K2-O17
 with sigma of 0.04
 K2-O12 \\sim K2-O18
 with sigma of 0.04
 K2-O13 \\sim K2-O19
 with sigma of 0.04
 K2-C44 \\sim K2-C56
 with sigma of 0.04
 K2-C45 \\sim K2-C57
 with sigma of 0.04
 K2-C46 \\sim K2-C58
 with sigma of 0.04
 K2-C47 \\sim K2-C59
 with sigma of 0.04
 K2-C48 \\sim K2-C60
 with sigma of 0.04
 K2-C49 \\sim K2-C61
 with sigma of 0.04
 K2-C50 \\sim K2-C62
 with sigma of 0.04
 K2-C51 \\sim K2-C63
 with sigma of 0.04
 K2-C52 \\sim K2-C64
 with sigma of 0.04
 K2-C53 \\sim K2-C65
 with sigma of 0.04
 K2-C54 \\sim K2-C66
 with sigma of 0.04
 K2-C55 \\sim K2-C67
 with sigma of 0.04
 O8-O9 \\sim O14-O15
 with sigma of 0.04
 O8-C46 \\sim O14-C58
 with sigma of 0.04
 O8-C47 \\sim O14-C59
 with sigma of 0.04
 O8-C52 \\sim O14-C64
 with sigma of 0.04
 O8-C53 \\sim O14-C65
 with sigma of 0.04
 O9-C45 \\sim O15-C57
 with sigma of 0.04
 O9-C46 \\sim O15-C58
 with sigma of 0.04
 O9-C49 \\sim O15-C61
 with sigma of 0.04
 O9-C53 \\sim O15-C65
 with sigma of 0.04
 O10-C45 \\sim O16-C57
 with sigma of 0.04
 O10-C49 \\sim O16-C61
 with sigma of 0.04
 O10-C50 \\sim O16-C62
 with sigma of 0.04
 O10-C51 \\sim O16-C63
 with sigma of 0.04
 O11-O13 \\sim O17-O19
 with sigma of 0.04
 O11-C44 \\sim O17-C56
 with sigma of 0.04
 O11-C47 \\sim O17-C59
 with sigma of 0.04
 O11-C52 \\sim O17-C64
 with sigma of 0.04
 O11-C54 \\sim O17-C66
 with sigma of 0.04
 O12-C48 \\sim O18-C60
 with sigma of 0.04
 O12-C50 \\sim O18-C62
 with sigma of 0.04
 O12-C51 \\sim O18-C63
 with sigma of 0.04
 O12-C55 \\sim O18-C67
 with sigma of 0.04
 O13-C44 \\sim O19-C56
 with sigma of 0.04
 O13-C48 \\sim O19-C60
 with sigma of 0.04
 O13-C54 \\sim O19-C66
 with sigma of 0.04
 O13-C55 \\sim O19-C67
 with sigma of 0.04
 C44-C54 \\sim C56-C66
 with sigma of 0.04
 C44-C55 \\sim C56-C67
 with sigma of 0.04
 C45-C49 \\sim C57-C61
 with sigma of 0.04
 C45-C53 \\sim C57-C65
 with sigma of 0.04
 C46-C52 \\sim C58-C64
 with sigma of 0.04
 C46-C53 \\sim C58-C65
 with sigma of 0.04
 C47-C52 \\sim C59-C64
 with sigma of 0.04
 C47-C54 \\sim C59-C66
 with sigma of 0.04
 C48-C51 \\sim C60-C63
 with sigma of 0.04
 C48-C55 \\sim C60-C67
 with sigma of 0.04
 C49-C50 \\sim C61-C62
 with sigma of 0.04
 C49-C51 \\sim C61-C63
 with sigma of 0.04
 C49-C53 \\sim C61-C65
 with sigma of 0.04
 C50-C51 \\sim C62-C63
 with sigma of 0.04
 C51-C55 \\sim C63-C67
 with sigma of 0.04
 C52-C53 \\sim C64-C65
 with sigma of 0.04
3. Others
 Sof(O14)=Sof(O15)=Sof(O16)=Sof(O17)=Sof(O18)=Sof(O19)=Sof(C56)=Sof(H56A)=
 Sof(H56B)=Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(C59)=
 Sof(H59A)=Sof(H59B)=Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(C61)=Sof(H61A)=Sof(H61B)=
 Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(C64)=Sof(H64A)=
 Sof(H64B)=Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(C66)=Sof(H66A)=Sof(H66B)=Sof(C67)=
 Sof(H67A)=Sof(H67B)=1-FVAR(1)
 Sof(O8)=Sof(O9)=Sof(O10)=Sof(O11)=Sof(O12)=Sof(O13)=Sof(C44)=Sof(H44A)=
 Sof(H44B)=Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(C47)=
 Sof(H47A)=Sof(H47B)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(C49)=Sof(H49A)=Sof(H49B)=
 Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(C52)=Sof(H52A)=
 Sof(H52B)=Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(C55)=
 Sof(H55A)=Sof(H55B)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C15(H15A,H15B), C4(H4A,H4B), C5(H5A,H5B), C7(H7A,H7B), C9(H9A,
 H9B), C10(H10A,H10B), C12(H12A,H12B), C13(H13A,H13B), C17(H17A,H17B), C18(H18A,
 H18B), C26(H26A,H26B), C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B),
 C47(H47A,H47B), C48(H48A,H48B), C49(H49A,H49B), C50(H50A,H50B), C51(H51A,H51B),
  C52(H52A,H52B), C53(H53A,H53B), C54(H54A,H54B), C55(H55A,H55B), C56(H56A,
 H56B), C57(H57A,H57B), C58(H58A,H58B), C59(H59A,H59B), C60(H60A,H60B),
 C61(H61A,H61B), C62(H62A,H62B), C63(H63A,H63B), C64(H64A,H64B), C65(H65A,H65B),
  C66(H66A,H66B), C67(H67A,H67B)
4.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C20(H20), C23(H23), C29(H29), C30(H30), C31(H31), C34(H34),
 C38(H38), C39(H39), C40(H40)
4.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C11(H11A,H11B,H11C), C14(H14A,H14B,H14C), C19(H19A,H19B,
 H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C25(H25A,
 H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C32(H32A,H32B,H32C),
 C33(H33A,H33B,H33C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C37(H37A,H37B,
 H37C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe01 Fe 0.15001(2) 0.80352(2) 0.77864(2) 0.01431(4) Uani 1 1 d . . . . .
K1 K 0.37186(2) 0.73772(2) 0.13726(2) 0.01736(6) Uani 1 1 d . . . . .
K2 K 0.34245(3) 0.73050(2) 0.41322(2) 0.02369(7) Uani 1 1 d D . . . .
Si04 Si 0.38301(3) 0.80741(2) 0.86608(2) 0.01707(7) Uani 1 1 d . . . . .
Si05 Si -0.02476(3) 0.70928(2) 0.89694(2) 0.01918(8) Uani 1 1 d . . . . .
Si06 Si 0.22150(3) 0.95182(2) 0.82783(2) 0.01811(7) Uani 1 1 d . . . . .
Si07 Si 0.15342(4) 0.62594(2) 0.80276(2) 0.02194(8) Uani 1 1 d . . . . .
Si08 Si 0.21931(4) 0.86877(2) 0.62032(2) 0.02271(8) Uani 1 1 d . . . . .
Si09 Si -0.04926(4) 0.83934(2) 0.66703(2) 0.02962(9) Uani 1 1 d . . . . .
O6 O 0.43464(8) 0.59428(5) 0.09454(4) 0.02014(18) Uani 1 1 d . . . . .
O2 O 0.55651(8) 0.84401(5) 0.10136(4) 0.02019(18) Uani 1 1 d . . . . .
O3 O 0.30086(8) 0.89523(5) 0.09458(4) 0.02015(18) Uani 1 1 d . . . . .
O4 O 0.61552(8) 0.69961(5) 0.06529(4) 0.01868(18) Uani 1 1 d . . . . .
O5 O 0.11501(8) 0.79618(5) 0.14297(4) 0.02151(19) Uani 1 1 d . . . . .
O1 O 0.37075(9) 0.71444(5) 0.27801(4) 0.0249(2) Uani 1 1 d . . . . .
O7 O 0.18466(8) 0.64777(5) 0.11758(4) 0.02193(19) Uani 1 1 d . . . . .
N1 N 0.08483(9) 0.70814(6) 0.82782(5) 0.0175(2) Uani 1 1 d . . . . .
N2 N 0.26140(9) 0.85854(6) 0.82427(5) 0.0161(2) Uani 1 1 d . . . . .
N3 N 0.10333(10) 0.84304(6) 0.68302(5) 0.0197(2) Uani 1 1 d . . . . .
C6 C 0.19057(13) 0.97113(7) 0.91981(6) 0.0219(3) Uani 1 1 d . . . . .
H6A H 0.112546 0.949908 0.940688 0.033 Uiso 1 1 calc R U . . .
H6B H 0.182260 1.025927 0.919902 0.033 Uiso 1 1 calc R U . . .
H6C H 0.260820 0.947598 0.946626 0.033 Uiso 1 1 calc R U . . .
C8 C 0.51539(12) 0.91970(7) 0.07344(7) 0.0226(3) Uani 1 1 d . . . . .
H8A H 0.508087 0.923616 0.023061 0.027 Uiso 1 1 calc R U . . .
H8B H 0.577673 0.954228 0.080245 0.027 Uiso 1 1 calc R U . . .
C15 C 0.17711(12) 0.92163(8) 0.11817(7) 0.0244(3) Uani 1 1 d . . . . .
H15A H 0.154888 0.973367 0.093749 0.029 Uiso 1 1 calc R U . . .
H15B H 0.172610 0.923473 0.168489 0.029 Uiso 1 1 calc R U . . .
O8 O 0.1812(3) 0.85923(15) 0.36507(13) 0.0321(6) Uani 0.614(3) 1 d D . P A 1
C4 C 0.02625(12) 0.74526(8) 0.13443(7) 0.0256(3) Uani 1 1 d . . . . .
H4A H 0.011990 0.749893 0.084776 0.031 Uiso 1 1 calc R U . . .
H4B H -0.055127 0.758127 0.160209 0.031 Uiso 1 1 calc R U . . .
C5 C 0.67613(12) 0.82128(7) 0.06987(7) 0.0224(3) Uani 1 1 d . . . . .
H5A H 0.741404 0.849060 0.084456 0.027 Uiso 1 1 calc R U . . .
H5B H 0.675831 0.833296 0.018812 0.027 Uiso 1 1 calc R U . . .
C1 C 0.44792(12) 0.65329(8) 0.28454(6) 0.0218(3) Uani 1 1 d . . . . .
O9 O 0.0756(3) 0.71903(16) 0.41250(14) 0.0309(6) Uani 0.614(3) 1 d D . P A 1
C7 C 0.64751(12) 0.62002(7) 0.07521(7) 0.0222(3) Uani 1 1 d . . . . .
H7A H 0.655949 0.600774 0.124943 0.027 Uiso 1 1 calc R U . . .
H7B H 0.728811 0.608055 0.048979 0.027 Uiso 1 1 calc R U . . .
C2 C 0.58044(12) 0.65961(8) 0.28947(6) 0.0226(3) Uani 1 1 d . . . . .
C9 C 0.08676(12) 0.86875(8) 0.10405(7) 0.0234(3) Uani 1 1 d . . . . .
H9A H -0.000619 0.888187 0.117253 0.028 Uiso 1 1 calc R U . . .
H9B H 0.093986 0.865245 0.053996 0.028 Uiso 1 1 calc R U . . .
C10 C 0.70536(11) 0.73794(7) 0.09109(7) 0.0205(3) Uani 1 1 d . . . . .
H10A H 0.791153 0.722030 0.072038 0.025 Uiso 1 1 calc R U . . .
H10B H 0.701764 0.725440 0.142251 0.025 Uiso 1 1 calc R U . . .
C11 C 0.32943(13) 0.75979(8) 0.95490(7) 0.0277(3) Uani 1 1 d . . . . .
H11A H 0.293818 0.798191 0.983168 0.042 Uiso 1 1 calc R U . . .
H11B H 0.401306 0.730318 0.976638 0.042 Uiso 1 1 calc R U . . .
H11C H 0.265155 0.725954 0.951315 0.042 Uiso 1 1 calc R U . . .
C12 C 0.54537(12) 0.58358(7) 0.05007(7) 0.0214(3) Uani 1 1 d . . . . .
H12A H 0.530373 0.606876 0.001901 0.026 Uiso 1 1 calc R U . . .
H12B H 0.569930 0.528823 0.050812 0.026 Uiso 1 1 calc R U . . .
C13 C 0.07524(12) 0.66607(8) 0.16091(7) 0.0276(3) Uani 1 1 d . . . . .
H13A H 0.096519 0.662027 0.209420 0.033 Uiso 1 1 calc R U . . .
H13B H 0.010859 0.630765 0.159563 0.033 Uiso 1 1 calc R U . . .
O10 O 0.2134(3) 0.61749(16) 0.50558(14) 0.0369(6) Uani 0.614(3) 1 d D . P A 1
C14 C -0.03977(13) 0.80364(8) 0.92744(7) 0.0255(3) Uani 1 1 d . . . . .
H14A H 0.043142 0.815419 0.937459 0.038 Uiso 1 1 calc R U . . .
H14B H -0.097300 0.801919 0.969568 0.038 Uiso 1 1 calc R U . . .
H14C H -0.073007 0.842853 0.891230 0.038 Uiso 1 1 calc R U . . .
C3 C 0.39372(12) 0.58034(8) 0.29005(6) 0.0224(3) Uani 1 1 d . . . . .
C16 C 0.62380(13) 0.73277(8) 0.27748(6) 0.0274(3) Uani 1 1 d . . . . .
H16 H 0.565855 0.775712 0.265929 0.033 Uiso 1 1 calc R U . . .
C17 C 0.39029(12) 0.94222(7) 0.10887(7) 0.0235(3) Uani 1 1 d . . . . .
H17A H 0.396488 0.936423 0.159493 0.028 Uiso 1 1 calc R U . . .
H17B H 0.363708 0.995941 0.091791 0.028 Uiso 1 1 calc R U . . .
C18 C 0.33504(12) 0.55535(8) 0.07833(7) 0.0237(3) Uani 1 1 d . . . . .
H18A H 0.361105 0.500409 0.082562 0.028 Uiso 1 1 calc R U . . .
H18B H 0.314209 0.574047 0.030085 0.028 Uiso 1 1 calc R U . . .
C19 C 0.23639(14) 0.64105(8) 0.71363(7) 0.0290(3) Uani 1 1 d . . . . .
H19A H 0.176183 0.664570 0.680181 0.044 Uiso 1 1 calc R U . . .
H19B H 0.272732 0.592189 0.701418 0.044 Uiso 1 1 calc R U . . .
H19C H 0.303644 0.674284 0.712690 0.044 Uiso 1 1 calc R U . . .
C20 C 0.45648(14) 0.51471(8) 0.26758(7) 0.0275(3) Uani 1 1 d . . . . .
H20 H 0.541221 0.515911 0.248295 0.033 Uiso 1 1 calc R U . . .
C21 C 0.46788(13) 0.73449(8) 0.81620(7) 0.0266(3) Uani 1 1 d . . . . .
H21A H 0.406447 0.706875 0.799027 0.040 Uiso 1 1 calc R U . . .
H21B H 0.521720 0.698938 0.846537 0.040 Uiso 1 1 calc R U . . .
H21C H 0.519879 0.759476 0.776917 0.040 Uiso 1 1 calc R U . . .
C22 C 0.07381(13) 0.98817(8) 0.78550(7) 0.0275(3) Uani 1 1 d . . . . .
H22A H 0.082159 0.977327 0.737868 0.041 Uiso 1 1 calc R U . . .
H22B H 0.058976 1.042994 0.784882 0.041 Uiso 1 1 calc R U . . .
H22C H 0.002752 0.963268 0.811518 0.041 Uiso 1 1 calc R U . . .
C23 C 0.26663(13) 0.57589(8) 0.31518(7) 0.0276(3) Uani 1 1 d . . . . .
H23 H 0.219086 0.619509 0.328614 0.033 Uiso 1 1 calc R U . . .
C24 C 0.51159(13) 0.86594(8) 0.88002(8) 0.0289(3) Uani 1 1 d . . . . .
H24A H 0.549532 0.888988 0.835037 0.043 Uiso 1 1 calc R U . . .
H24B H 0.576159 0.833420 0.905664 0.043 Uiso 1 1 calc R U . . .
H24C H 0.475927 0.905847 0.906599 0.043 Uiso 1 1 calc R U . . .
C25 C 0.01553(12) 0.63558(8) 0.97383(6) 0.0240(3) Uani 1 1 d . . . . .
H25A H 0.020439 0.584998 0.960723 0.036 Uiso 1 1 calc R U . . .
H25B H -0.049819 0.639458 1.011980 0.036 Uiso 1 1 calc R U . . .
H25C H 0.096885 0.644028 0.988692 0.036 Uiso 1 1 calc R U . . .
C26 C 0.22270(13) 0.56901(7) 0.12750(7) 0.0252(3) Uani 1 1 d . . . . .
H26A H 0.153392 0.540456 0.118627 0.030 Uiso 1 1 calc R U . . .
H26B H 0.244136 0.551726 0.175844 0.030 Uiso 1 1 calc R U . . .
C27 C 0.34229(15) 1.01587(8) 0.78125(7) 0.0302(3) Uani 1 1 d . . . . .
H27A H 0.425327 0.997626 0.797439 0.045 Uiso 1 1 calc R U . . .
H27B H 0.319445 1.067548 0.790914 0.045 Uiso 1 1 calc R U . . .
H27C H 0.344753 1.015678 0.731246 0.045 Uiso 1 1 calc R U . . .
C28 C 0.20214(16) 0.97277(8) 0.58374(7) 0.0369(4) Uani 1 1 d . . . . .
H28A H 0.121995 0.985211 0.562517 0.055 Uiso 1 1 calc R U . . .
H28B H 0.271743 0.984511 0.548608 0.055 Uiso 1 1 calc R U . . .
H28C H 0.203759 1.002640 0.621073 0.055 Uiso 1 1 calc R U . . .
C29 C 0.27429(15) 0.44537(9) 0.30017(7) 0.0355(4) Uani 1 1 d . . . . .
H29 H 0.234846 0.399671 0.304662 0.043 Uiso 1 1 calc R U . . .
C30 C 0.67107(13) 0.59870(9) 0.30909(7) 0.0291(3) Uani 1 1 d . . . . .
H30 H 0.645696 0.548713 0.319497 0.035 Uiso 1 1 calc R U . . .
C31 C 0.20937(15) 0.50919(9) 0.32072(7) 0.0345(3) Uani 1 1 d . . . . .
H31 H 0.124087 0.507525 0.338964 0.041 Uiso 1 1 calc R U . . .
C32 C -0.18663(13) 0.69005(9) 0.87867(8) 0.0341(3) Uani 1 1 d . . . . .
H32A H -0.212299 0.724170 0.837112 0.051 Uiso 1 1 calc R U . . .
H32B H -0.246561 0.698565 0.918242 0.051 Uiso 1 1 calc R U . . .
H32C H -0.185276 0.637413 0.871139 0.051 Uiso 1 1 calc R U . . .
O11 O 0.4352(3) 0.87747(18) 0.37772(12) 0.0353(6) Uani 0.614(3) 1 d D . P A 1
C33 C -0.16398(14) 0.87039(10) 0.73713(8) 0.0415(4) Uani 1 1 d . . . . .
H33A H -0.146729 0.838899 0.781519 0.062 Uiso 1 1 calc R U . . .
H33B H -0.249805 0.865027 0.726587 0.062 Uiso 1 1 calc R U . . .
H33C H -0.155551 0.923514 0.740026 0.062 Uiso 1 1 calc R U . . .
C34 C 0.39849(15) 0.44888(8) 0.27276(8) 0.0339(3) Uani 1 1 d . . . . .
H34 H 0.443780 0.405539 0.257467 0.041 Uiso 1 1 calc R U . . .
C35 C 0.27161(14) 0.57544(8) 0.86365(7) 0.0321(3) Uani 1 1 d . . . . .
H35A H 0.320287 0.612567 0.877986 0.048 Uiso 1 1 calc R U . . .
H35B H 0.328604 0.539759 0.840037 0.048 Uiso 1 1 calc R U . . .
H35C H 0.227364 0.547748 0.904577 0.048 Uiso 1 1 calc R U . . .
C36 C 0.22716(15) 0.81552(9) 0.54509(7) 0.0333(3) Uani 1 1 d . . . . .
H36A H 0.239572 0.761006 0.561798 0.050 Uiso 1 1 calc R U . . .
H36B H 0.297659 0.830808 0.511802 0.050 Uiso 1 1 calc R U . . .
H36C H 0.148362 0.826959 0.522428 0.050 Uiso 1 1 calc R U . . .
C37 C 0.38055(13) 0.85061(9) 0.65173(7) 0.0322(3) Uani 1 1 d . . . . .
H37A H 0.383548 0.876355 0.691741 0.048 Uiso 1 1 calc R U . . .
H37B H 0.442269 0.869938 0.614550 0.048 Uiso 1 1 calc R U . . .
H37C H 0.400325 0.796015 0.665361 0.048 Uiso 1 1 calc R U . . .
O12 O 0.4782(3) 0.62299(16) 0.50384(12) 0.0408(6) Uani 0.614(3) 1 d D . P A 1
C38 C 0.79511(14) 0.60987(10) 0.31353(8) 0.0364(4) Uani 1 1 d . . . . .
H38 H 0.853511 0.567455 0.326149 0.044 Uiso 1 1 calc R U . . .
C39 C 0.74870(14) 0.74319(9) 0.28219(7) 0.0331(3) Uani 1 1 d . . . . .
H39 H 0.774906 0.793004 0.273177 0.040 Uiso 1 1 calc R U . . .
C40 C 0.83639(14) 0.68214(10) 0.29987(7) 0.0376(4) Uani 1 1 d . . . . .
H40 H 0.922163 0.689525 0.302546 0.045 Uiso 1 1 calc R U . . .
O13 O 0.5550(2) 0.77216(18) 0.47471(12) 0.0376(6) Uani 0.614(3) 1 d D . P A 1
C41 C -0.09726(17) 0.90190(11) 0.58540(8) 0.0478(4) Uani 1 1 d . . . . .
H41A H -0.093478 0.955063 0.590014 0.072 Uiso 1 1 calc R U . . .
H41B H -0.183407 0.893685 0.577674 0.072 Uiso 1 1 calc R U . . .
H41C H -0.039902 0.889547 0.546005 0.072 Uiso 1 1 calc R U . . .
C42 C 0.03997(17) 0.55398(10) 0.80086(9) 0.0443(4) Uani 1 1 d . . . . .
H42A H -0.002035 0.540736 0.847293 0.066 Uiso 1 1 calc R U . . .
H42B H 0.085645 0.508485 0.786020 0.066 Uiso 1 1 calc R U . . .
H42C H -0.023070 0.575052 0.768260 0.066 Uiso 1 1 calc R U . . .
C43 C -0.08592(17) 0.74173(10) 0.65936(9) 0.0500(5) Uani 1 1 d . . . . .
H43A H -0.029242 0.722674 0.622563 0.075 Uiso 1 1 calc R U . . .
H43B H -0.173309 0.743219 0.648060 0.075 Uiso 1 1 calc R U . . .
H43C H -0.074425 0.708163 0.703430 0.075 Uiso 1 1 calc R U . . .
C44 C 0.6147(5) 0.8351(4) 0.4382(3) 0.0450(14) Uani 0.614(3) 1 d D . P A 1
H44A H 0.660737 0.821672 0.395089 0.054 Uiso 0.614(3) 1 calc R U P A 1
H44B H 0.676146 0.849721 0.467018 0.054 Uiso 0.614(3) 1 calc R U P A 1
C45 C 0.0159(4) 0.6746(3) 0.4705(2) 0.0394(9) Uani 0.614(3) 1 d D . P A 1
H45A H -0.068560 0.664450 0.459889 0.047 Uiso 0.614(3) 1 calc R U P A 1
H45B H 0.005666 0.701985 0.510799 0.047 Uiso 0.614(3) 1 calc R U P A 1
C46 C 0.0783(5) 0.8360(3) 0.3363(2) 0.0412(11) Uani 0.614(3) 1 d D . P A 1
H46A H 0.109039 0.805583 0.299292 0.049 Uiso 0.614(3) 1 calc R U P A 1
H46B H 0.024485 0.880685 0.315929 0.049 Uiso 0.614(3) 1 calc R U P A 1
C47 C 0.3481(5) 0.9372(2) 0.3521(2) 0.0442(9) Uani 0.614(3) 1 d D . P A 1
H47A H 0.392490 0.976143 0.319937 0.053 Uiso 0.614(3) 1 calc R U P A 1
H47B H 0.304365 0.961079 0.390905 0.053 Uiso 0.614(3) 1 calc R U P A 1
C48 C 0.5745(5) 0.6479(4) 0.5380(2) 0.0518(14) Uani 0.614(3) 1 d D . P A 1
H48A H 0.635864 0.604475 0.552794 0.062 Uiso 0.614(3) 1 calc R U P A 1
H48B H 0.536769 0.668619 0.579766 0.062 Uiso 0.614(3) 1 calc R U P A 1
C49 C 0.0953(4) 0.6020(2) 0.4870(2) 0.0442(9) Uani 0.614(3) 1 d D . P A 1
H49A H 0.052995 0.568792 0.525836 0.053 Uiso 0.614(3) 1 calc R U P A 1
H49B H 0.107685 0.575421 0.446191 0.053 Uiso 0.614(3) 1 calc R U P A 1
C50 C 0.2992(5) 0.5510(2) 0.5171(2) 0.0466(11) Uani 0.614(3) 1 d D . P A 1
H50A H 0.327610 0.533343 0.472467 0.056 Uiso 0.614(3) 1 calc R U P A 1
H50B H 0.256958 0.510057 0.547787 0.056 Uiso 0.614(3) 1 calc R U P A 1
C51 C 0.4091(4) 0.5696(2) 0.5498(2) 0.0494(10) Uani 0.614(3) 1 d D . P A 1
H51A H 0.379382 0.590545 0.592655 0.059 Uiso 0.614(3) 1 calc R U P A 1
H51B H 0.464603 0.522750 0.562585 0.059 Uiso 0.614(3) 1 calc R U P A 1
C52 C 0.2545(4) 0.90611(18) 0.31495(16) 0.0441(8) Uani 0.614(3) 1 d D . P A 1
H52A H 0.199889 0.947980 0.290694 0.053 Uiso 0.614(3) 1 calc R U P A 1
H52B H 0.298661 0.876350 0.280191 0.053 Uiso 0.614(3) 1 calc R U P A 1
C53 C 0.0054(3) 0.7897(2) 0.39327(19) 0.0389(8) Uani 0.614(3) 1 d D . P A 1
H53A H -0.011400 0.816818 0.433662 0.047 Uiso 0.614(3) 1 calc R U P A 1
H53B H -0.076403 0.781252 0.377730 0.047 Uiso 0.614(3) 1 calc R U P A 1
C54 C 0.5187(3) 0.8994(2) 0.42117(16) 0.0430(8) Uani 0.614(3) 1 d D . P A 1
H54A H 0.471611 0.912572 0.464144 0.052 Uiso 0.614(3) 1 calc R U P A 1
H54B H 0.559947 0.944387 0.397015 0.052 Uiso 0.614(3) 1 calc R U P A 1
C55 C 0.6397(3) 0.7071(3) 0.48983(19) 0.0526(10) Uani 0.614(3) 1 d D . P A 1
H55A H 0.712452 0.720389 0.511348 0.063 Uiso 0.614(3) 1 calc R U P A 1
H55B H 0.671468 0.687671 0.446455 0.063 Uiso 0.614(3) 1 calc R U P A 1
O14 O 0.2372(4) 0.8726(2) 0.3633(2) 0.0336(9) Uani 0.386(3) 1 d D . P A 2
O15 O 0.0800(4) 0.7513(3) 0.3923(2) 0.0367(10) Uani 0.386(3) 1 d D . P A 2
O16 O 0.1584(5) 0.6301(3) 0.4896(2) 0.0423(11) Uani 0.386(3) 1 d D . P A 2
O17 O 0.4890(4) 0.8504(2) 0.39878(19) 0.0345(9) Uani 0.386(3) 1 d D . P A 2
O18 O 0.4165(5) 0.5961(2) 0.5090(2) 0.0418(11) Uani 0.386(3) 1 d D . P A 2
O19 O 0.5526(3) 0.7249(3) 0.49604(17) 0.0347(9) Uani 0.386(3) 1 d D . P A 2
C56 C 0.6419(5) 0.7758(4) 0.4641(3) 0.0507(17) Uani 0.386(3) 1 d D . P A 2
H56A H 0.682777 0.758624 0.421207 0.061 Uiso 0.386(3) 1 calc R U P A 2
H56B H 0.707882 0.776597 0.495804 0.061 Uiso 0.386(3) 1 calc R U P A 2
C57 C -0.0059(5) 0.7176(5) 0.4452(3) 0.0509(17) Uani 0.386(3) 1 d D . P A 2
H57A H -0.090981 0.721926 0.428494 0.061 Uiso 0.386(3) 1 calc R U P A 2
H57B H -0.010848 0.743488 0.486295 0.061 Uiso 0.386(3) 1 calc R U P A 2
C58 C 0.1438(6) 0.8634(4) 0.3205(3) 0.0482(15) Uani 0.386(3) 1 d D . P A 2
H58A H 0.179065 0.831146 0.285681 0.058 Uiso 0.386(3) 1 calc R U P A 2
H58B H 0.111825 0.913229 0.295700 0.058 Uiso 0.386(3) 1 calc R U P A 2
C59 C 0.4274(6) 0.9216(4) 0.3767(3) 0.0477(17) Uani 0.386(3) 1 d D . P A 2
H59A H 0.489418 0.956991 0.354006 0.057 Uiso 0.386(3) 1 calc R U P A 2
H59B H 0.382768 0.942532 0.416911 0.057 Uiso 0.386(3) 1 calc R U P A 2
C60 C 0.5090(6) 0.6029(4) 0.5540(3) 0.0554(18) Uani 0.386(3) 1 d D . P A 2
H60A H 0.548020 0.552223 0.572628 0.066 Uiso 0.386(3) 1 calc R U P A 2
H60B H 0.469843 0.627521 0.593411 0.066 Uiso 0.386(3) 1 calc R U P A 2
C61 C 0.0407(7) 0.6359(5) 0.4639(4) 0.050(2) Uani 0.386(3) 1 d D . P A 2
H61A H -0.019435 0.610283 0.499357 0.060 Uiso 0.386(3) 1 calc R U P A 2
H61B H 0.046748 0.610676 0.422425 0.060 Uiso 0.386(3) 1 calc R U P A 2
C62 C 0.2118(9) 0.5544(3) 0.5028(3) 0.063(2) Uani 0.386(3) 1 d D . P A 2
H62A H 0.240228 0.535842 0.458553 0.075 Uiso 0.386(3) 1 calc R U P A 2
H62B H 0.148553 0.521444 0.528312 0.075 Uiso 0.386(3) 1 calc R U P A 2
C63 C 0.3247(10) 0.5522(4) 0.5464(3) 0.054(2) Uani 0.386(3) 1 d D . P A 2
H63A H 0.295947 0.571904 0.590014 0.065 Uiso 0.386(3) 1 calc R U P A 2
H63B H 0.360986 0.499197 0.558439 0.065 Uiso 0.386(3) 1 calc R U P A 2
C64 C 0.3351(7) 0.9128(4) 0.3264(3) 0.0455(16) Uani 0.386(3) 1 d D . P A 2
H64A H 0.300753 0.963238 0.304028 0.055 Uiso 0.386(3) 1 calc R U P A 2
H64B H 0.377420 0.884872 0.289911 0.055 Uiso 0.386(3) 1 calc R U P A 2
C65 C 0.0390(6) 0.8267(5) 0.3659(4) 0.0470(19) Uani 0.386(3) 1 d D . P A 2
H65A H 0.012726 0.855299 0.404704 0.056 Uiso 0.386(3) 1 calc R U P A 2
H65B H -0.034391 0.827555 0.338784 0.056 Uiso 0.386(3) 1 calc R U P A 2
C66 C 0.5773(8) 0.8534(6) 0.4469(5) 0.045(2) Uani 0.386(3) 1 d D . P A 2
H66A H 0.534028 0.870219 0.489408 0.054 Uiso 0.386(3) 1 calc R U P A 2
H66B H 0.639505 0.889630 0.426739 0.054 Uiso 0.386(3) 1 calc R U P A 2
C67 C 0.6076(9) 0.6503(6) 0.5132(4) 0.058(2) Uani 0.386(3) 1 d D . P A 2
H67A H 0.679739 0.649774 0.541141 0.070 Uiso 0.386(3) 1 calc R U P A 2
H67B H 0.638674 0.629328 0.470422 0.070 Uiso 0.386(3) 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
Fe01 N1 1.9825(10) . ?
Fe01 N2 1.9886(10) . ?
Fe01 N3 1.9865(10) . ?
K1 O6 2.8366(9) . ?
K1 O2 2.8519(9) . ?
K1 O3 2.8614(9) . ?
K1 O4 2.9166(9) . ?
K1 O5 2.8404(9) . ?
K1 O1 2.7242(9) . ?
K1 O7 2.7972(9) . ?
K1 C1 3.1745(12) . ?
K2 O1 2.7013(9) . ?
K2 O8 2.828(3) . ?
K2 O9 2.890(3) . ?
K2 O10 2.865(3) . ?
K2 O11 2.873(3) . ?
K2 O12 2.793(2) . ?
K2 O13 2.898(2) . ?
K2 O14 2.746(4) . ?
K2 O15 2.859(5) . ?
K2 O17 2.759(3) . ?
K2 O18 2.897(4) . ?
K2 O19 2.889(3) . ?
Si04 N2 1.7107(10) . ?
Si04 C11 1.8748(14) . ?
Si04 C21 1.8723(13) . ?
Si04 C24 1.8848(13) . ?
Si05 N1 1.7065(10) . ?
Si05 C14 1.8765(14) . ?
Si05 C25 1.8886(13) . ?
Si05 C32 1.8830(14) . ?
Si06 N2 1.6979(10) . ?
Si06 C6 1.8857(12) . ?
Si06 C22 1.8667(14) . ?
Si06 C27 1.8890(14) . ?
Si07 N1 1.7054(11) . ?
Si07 C19 1.8745(13) . ?
Si07 C35 1.8853(15) . ?
Si07 C42 1.8725(15) . ?
Si08 N3 1.7046(11) . ?
Si08 C28 1.8852(15) . ?
Si08 C36 1.8791(14) . ?
Si08 C37 1.8700(15) . ?
Si09 N3 1.7051(11) . ?
Si09 C33 1.8696(17) . ?
Si09 C41 1.8819(15) . ?
Si09 C43 1.8705(17) . ?
O6 C12 1.4184(15) . ?
O6 C18 1.4236(14) . ?
O2 C8 1.4217(15) . ?
O2 C5 1.4181(15) . ?
O3 C15 1.4210(15) . ?
O3 C17 1.4180(15) . ?
O4 C7 1.4215(15) . ?
O4 C10 1.4170(14) . ?
O5 C4 1.4264(15) . ?
O5 C9 1.4178(15) . ?
O1 C1 1.3012(16) . ?
O7 C13 1.4223(15) . ?
O7 C26 1.4185(16) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C17 1.4973(18) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C9 1.5000(18) . ?
O8 C46 1.417(5) . ?
O8 C52 1.417(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C13 1.492(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C10 1.4957(18) . ?
C1 C2 1.4503(18) . ?
C1 C3 1.4726(19) . ?
O9 C45 1.417(4) . ?
O9 C53 1.421(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C12 1.4945(17) . ?
C2 C16 1.4158(19) . ?
C2 C30 1.4149(19) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
O10 C49 1.417(5) . ?
O10 C50 1.431(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C3 C20 1.4096(19) . ?
C3 C23 1.4081(19) . ?
C16 H16 0.9500 . ?
C16 C39 1.385(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C26 1.4935(18) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 0.9500 . ?
C20 C34 1.378(2) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23 0.9500 . ?
C23 C31 1.387(2) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29 0.9500 . ?
C29 C31 1.376(2) . ?
C29 C34 1.390(2) . ?
C30 H30 0.9500 . ?
C30 C38 1.378(2) . ?
C31 H31 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
O11 C47 1.407(5) . ?
O11 C54 1.421(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
O12 C48 1.430(7) . ?
O12 C51 1.420(5) . ?
C38 H38 0.9500 . ?
C38 C40 1.392(2) . ?
C39 H39 0.9500 . ?
C39 C40 1.389(2) . ?
C40 H40 0.9500 . ?
O13 C44 1.413(8) . ?
O13 C55 1.413(5) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C54 1.482(7) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C49 1.488(5) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C53 1.487(5) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C52 1.499(5) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C55 1.487(7) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.486(6) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
O14 C58 1.408(6) . ?
O14 C64 1.409(7) . ?
O15 C57 1.420(7) . ?
O15 C65 1.410(8) . ?
O16 C61 1.392(8) . ?
O16 C62 1.413(8) . ?
O17 C59 1.399(7) . ?
O17 C66 1.412(11) . ?
O18 C60 1.417(8) . ?
O18 C63 1.400(9) . ?
O19 C56 1.421(7) . ?
O19 C67 1.409(11) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C66 1.492(12) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C61 1.498(9) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C65 1.501(8) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C64 1.501(9) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C67 1.510(11) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.542(9) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 H67A 0.9900 . ?
C67 H67B 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 Fe01 N2 120.40(4) . . ?
N1 Fe01 N3 119.11(4) . . ?
N3 Fe01 N2 120.49(4) . . ?
O6 K1 O2 116.24(3) . . ?
O6 K1 O3 146.06(3) . . ?
O6 K1 O4 58.31(2) . . ?
O6 K1 O5 118.14(3) . . ?
O6 K1 C1 84.83(3) . . ?
O2 K1 O3 58.83(2) . . ?
O2 K1 O4 57.96(2) . . ?
O2 K1 C1 101.99(3) . . ?
O3 K1 O4 108.09(3) . . ?
O3 K1 C1 128.83(3) . . ?
O4 K1 C1 94.55(3) . . ?
O5 K1 O2 117.38(3) . . ?
O5 K1 O3 58.86(2) . . ?
O5 K1 O4 153.76(3) . . ?
O5 K1 C1 111.37(3) . . ?
O1 K1 O6 106.62(3) . . ?
O1 K1 O2 100.39(3) . . ?
O1 K1 O3 107.27(3) . . ?
O1 K1 O4 114.29(3) . . ?
O1 K1 O5 91.86(3) . . ?
O1 K1 O7 101.60(3) . . ?
O1 K1 C1 23.96(3) . . ?
O7 K1 O6 58.90(3) . . ?
O7 K1 O2 157.90(3) . . ?
O7 K1 O3 111.67(3) . . ?
O7 K1 O4 113.72(3) . . ?
O7 K1 O5 59.69(3) . . ?
O7 K1 C1 99.03(3) . . ?
O1 K2 O8 83.29(6) . . ?
O1 K2 O9 88.94(6) . . ?
O1 K2 O10 116.47(6) . . ?
O1 K2 O11 89.73(5) . . ?
O1 K2 O12 116.70(5) . . ?
O1 K2 O13 118.35(5) . . ?
O1 K2 O14 83.62(9) . . ?
O1 K2 O15 84.04(10) . . ?
O1 K2 O17 95.57(7) . . ?
O1 K2 O18 115.20(7) . . ?
O1 K2 O19 122.96(7) . . ?
O8 K2 O9 59.74(7) . . ?
O8 K2 O10 112.95(7) . . ?
O8 K2 O11 59.17(7) . . ?
O8 K2 O13 111.47(7) . . ?
O9 K2 O13 151.22(7) . . ?
O10 K2 O9 57.70(7) . . ?
O10 K2 O11 152.49(7) . . ?
O10 K2 O13 111.30(7) . . ?
O11 K2 O9 118.61(8) . . ?
O11 K2 O13 57.21(8) . . ?
O12 K2 O8 160.00(7) . . ?
O12 K2 O9 118.07(7) . . ?
O12 K2 O10 60.42(7) . . ?
O12 K2 O11 116.86(8) . . ?
O12 K2 O13 59.80(8) . . ?
O14 K2 O15 60.93(12) . . ?
O14 K2 O17 61.73(12) . . ?
O14 K2 O18 160.72(11) . . ?
O14 K2 O19 115.93(12) . . ?
O15 K2 O18 114.51(13) . . ?
O15 K2 O19 152.95(11) . . ?
O17 K2 O15 122.31(12) . . ?
O17 K2 O18 117.26(13) . . ?
O17 K2 O19 58.84(12) . . ?
O19 K2 O18 58.51(12) . . ?
N2 Si04 C11 112.03(6) . . ?
N2 Si04 C21 112.77(6) . . ?
N2 Si04 C24 114.00(6) . . ?
C11 Si04 C24 105.03(6) . . ?
C21 Si04 C11 108.93(7) . . ?
C21 Si04 C24 103.44(6) . . ?
N1 Si05 C14 110.48(6) . . ?
N1 Si05 C25 113.18(6) . . ?
N1 Si05 C32 114.14(6) . . ?
C14 Si05 C25 106.73(6) . . ?
C14 Si05 C32 107.36(7) . . ?
C32 Si05 C25 104.45(6) . . ?
N2 Si06 C6 112.08(5) . . ?
N2 Si06 C22 112.42(6) . . ?
N2 Si06 C27 113.82(6) . . ?
C6 Si06 C27 108.38(6) . . ?
C22 Si06 C6 105.40(6) . . ?
C22 Si06 C27 104.10(7) . . ?
N1 Si07 C19 112.69(6) . . ?
N1 Si07 C35 112.41(6) . . ?
N1 Si07 C42 113.92(7) . . ?
C19 Si07 C35 107.40(7) . . ?
C42 Si07 C19 105.60(7) . . ?
C42 Si07 C35 104.15(8) . . ?
N3 Si08 C28 112.95(7) . . ?
N3 Si08 C36 112.99(6) . . ?
N3 Si08 C37 113.26(6) . . ?
C36 Si08 C28 106.94(7) . . ?
C37 Si08 C28 105.31(7) . . ?
C37 Si08 C36 104.69(7) . . ?
N3 Si09 C33 112.65(6) . . ?
N3 Si09 C41 114.15(7) . . ?
N3 Si09 C43 112.84(7) . . ?
C33 Si09 C41 104.61(8) . . ?
C33 Si09 C43 105.75(9) . . ?
C43 Si09 C41 106.09(8) . . ?
C12 O6 K1 118.79(7) . . ?
C12 O6 C18 111.92(9) . . ?
C18 O6 K1 117.92(7) . . ?
C8 O2 K1 117.94(7) . . ?
C5 O2 K1 119.75(7) . . ?
C5 O2 C8 111.08(9) . . ?
C15 O3 K1 115.65(7) . . ?
C17 O3 K1 112.59(7) . . ?
C17 O3 C15 110.81(9) . . ?
C7 O4 K1 111.21(7) . . ?
C10 O4 K1 107.22(7) . . ?
C10 O4 C7 111.51(9) . . ?
C4 O5 K1 116.14(7) . . ?
C9 O5 K1 116.62(7) . . ?
C9 O5 C4 110.95(9) . . ?
K2 O1 K1 164.52(4) . . ?
C1 O1 K1 97.81(7) . . ?
C1 O1 K2 97.09(7) . . ?
C13 O7 K1 108.31(7) . . ?
C26 O7 K1 113.92(7) . . ?
C26 O7 C13 112.36(9) . . ?
Si05 N1 Fe01 120.52(6) . . ?
Si07 N1 Fe01 116.87(5) . . ?
Si07 N1 Si05 122.35(6) . . ?
Si04 N2 Fe01 118.26(5) . . ?
Si06 N2 Fe01 118.40(5) . . ?
Si06 N2 Si04 122.96(6) . . ?
Si08 N3 Fe01 118.75(6) . . ?
Si08 N3 Si09 123.78(6) . . ?
Si09 N3 Fe01 117.08(5) . . ?
Si06 C6 H6A 109.5 . . ?
Si06 C6 H6B 109.5 . . ?
Si06 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O2 C8 H8A 109.8 . . ?
O2 C8 H8B 109.8 . . ?
O2 C8 C17 109.58(10) . . ?
H8A C8 H8B 108.2 . . ?
C17 C8 H8A 109.8 . . ?
C17 C8 H8B 109.8 . . ?
O3 C15 H15A 109.9 . . ?
O3 C15 H15B 109.9 . . ?
O3 C15 C9 108.77(10) . . ?
H15A C15 H15B 108.3 . . ?
C9 C15 H15A 109.9 . . ?
C9 C15 H15B 109.9 . . ?
C46 O8 K2 109.4(2) . . ?
C46 O8 C52 111.7(3) . . ?
C52 O8 K2 106.6(2) . . ?
O5 C4 H4A 109.8 . . ?
O5 C4 H4B 109.8 . . ?
O5 C4 C13 109.53(10) . . ?
H4A C4 H4B 108.2 . . ?
C13 C4 H4A 109.8 . . ?
C13 C4 H4B 109.8 . . ?
O2 C5 H5A 109.8 . . ?
O2 C5 H5B 109.8 . . ?
O2 C5 C10 109.28(10) . . ?
H5A C5 H5B 108.3 . . ?
C10 C5 H5A 109.8 . . ?
C10 C5 H5B 109.8 . . ?
K2 C1 K1 116.73(4) . . ?
O1 C1 K1 58.23(6) . . ?
O1 C1 K2 58.63(6) . . ?
O1 C1 C2 119.15(12) . . ?
O1 C1 C3 117.42(12) . . ?
C2 C1 K1 108.88(8) . . ?
C2 C1 K2 97.57(7) . . ?
C2 C1 C3 123.35(12) . . ?
C3 C1 K1 102.35(7) . . ?
C3 C1 K2 108.91(8) . . ?
C45 O9 K2 117.3(2) . . ?
C45 O9 C53 112.1(3) . . ?
C53 O9 K2 113.66(19) . . ?
O4 C7 H7A 110.1 . . ?
O4 C7 H7B 110.1 . . ?
O4 C7 C12 108.23(10) . . ?
H7A C7 H7B 108.4 . . ?
C12 C7 H7A 110.1 . . ?
C12 C7 H7B 110.1 . . ?
C16 C2 C1 118.36(12) . . ?
C30 C2 C1 125.57(13) . . ?
C30 C2 C16 115.98(13) . . ?
O5 C9 C15 109.11(10) . . ?
O5 C9 H9A 109.9 . . ?
O5 C9 H9B 109.9 . . ?
C15 C9 H9A 109.9 . . ?
C15 C9 H9B 109.9 . . ?
H9A C9 H9B 108.3 . . ?
O4 C10 C5 108.46(10) . . ?
O4 C10 H10A 110.0 . . ?
O4 C10 H10B 110.0 . . ?
C5 C10 H10A 110.0 . . ?
C5 C10 H10B 110.0 . . ?
H10A C10 H10B 108.4 . . ?
Si04 C11 H11A 109.5 . . ?
Si04 C11 H11B 109.5 . . ?
Si04 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O6 C12 C7 107.99(10) . . ?
O6 C12 H12A 110.1 . . ?
O6 C12 H12B 110.1 . . ?
C7 C12 H12A 110.1 . . ?
C7 C12 H12B 110.1 . . ?
H12A C12 H12B 108.4 . . ?
O7 C13 C4 107.48(10) . . ?
O7 C13 H13A 110.2 . . ?
O7 C13 H13B 110.2 . . ?
C4 C13 H13A 110.2 . . ?
C4 C13 H13B 110.2 . . ?
H13A C13 H13B 108.5 . . ?
C49 O10 K2 116.77(19) . . ?
C49 O10 C50 112.7(3) . . ?
C50 O10 K2 107.6(2) . . ?
Si05 C14 H14A 109.5 . . ?
Si05 C14 H14B 109.5 . . ?
Si05 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C20 C3 C1 125.14(12) . . ?
C23 C3 C1 118.51(12) . . ?
C23 C3 C20 116.19(13) . . ?
C2 C16 H16 119.2 . . ?
C39 C16 C2 121.54(14) . . ?
C39 C16 H16 119.2 . . ?
O3 C17 C8 108.71(10) . . ?
O3 C17 H17A 109.9 . . ?
O3 C17 H17B 109.9 . . ?
C8 C17 H17A 109.9 . . ?
C8 C17 H17B 109.9 . . ?
H17A C17 H17B 108.3 . . ?
O6 C18 H18A 110.0 . . ?
O6 C18 H18B 110.0 . . ?
O6 C18 C26 108.61(10) . . ?
H18A C18 H18B 108.3 . . ?
C26 C18 H18A 110.0 . . ?
C26 C18 H18B 110.0 . . ?
Si07 C19 H19A 109.5 . . ?
Si07 C19 H19B 109.5 . . ?
Si07 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C3 C20 H20 119.0 . . ?
C34 C20 C3 121.92(14) . . ?
C34 C20 H20 119.0 . . ?
Si04 C21 H21A 109.5 . . ?
Si04 C21 H21B 109.5 . . ?
Si04 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si06 C22 H22A 109.5 . . ?
Si06 C22 H22B 109.5 . . ?
Si06 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C3 C23 H23 119.3 . . ?
C31 C23 C3 121.40(14) . . ?
C31 C23 H23 119.3 . . ?
Si04 C24 H24A 109.5 . . ?
Si04 C24 H24B 109.5 . . ?
Si04 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si05 C25 H25A 109.5 . . ?
Si05 C25 H25B 109.5 . . ?
Si05 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O7 C26 C18 108.28(10) . . ?
O7 C26 H26A 110.0 . . ?
O7 C26 H26B 110.0 . . ?
C18 C26 H26A 110.0 . . ?
C18 C26 H26B 110.0 . . ?
H26A C26 H26B 108.4 . . ?
Si06 C27 H27A 109.5 . . ?
Si06 C27 H27B 109.5 . . ?
Si06 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si08 C28 H28A 109.5 . . ?
Si08 C28 H28B 109.5 . . ?
Si08 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C31 C29 H29 120.5 . . ?
C31 C29 C34 118.90(14) . . ?
C34 C29 H29 120.5 . . ?
C2 C30 H30 119.1 . . ?
C38 C30 C2 121.84(14) . . ?
C38 C30 H30 119.1 . . ?
C23 C31 H31 119.5 . . ?
C29 C31 C23 120.97(14) . . ?
C29 C31 H31 119.5 . . ?
Si05 C32 H32A 109.5 . . ?
Si05 C32 H32B 109.5 . . ?
Si05 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C47 O11 K2 116.2(2) . . ?
C47 O11 C54 113.0(3) . . ?
C54 O11 K2 118.9(2) . . ?
Si09 C33 H33A 109.5 . . ?
Si09 C33 H33B 109.5 . . ?
Si09 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C20 C34 C29 120.53(14) . . ?
C20 C34 H34 119.7 . . ?
C29 C34 H34 119.7 . . ?
Si07 C35 H35A 109.5 . . ?
Si07 C35 H35B 109.5 . . ?
Si07 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
K2 C36 H36A 71.8 . . ?
K2 C36 H36B 54.0 . . ?
K2 C36 H36C 87.5 . . ?
Si08 C36 K2 160.54(7) . . ?
Si08 C36 H36A 109.5 . . ?
Si08 C36 H36B 109.5 . . ?
Si08 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si08 C37 H37A 109.5 . . ?
Si08 C37 H37B 109.5 . . ?
Si08 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C48 O12 K2 118.1(3) . . ?
C51 O12 K2 117.2(2) . . ?
C51 O12 C48 110.9(3) . . ?
C30 C38 H38 119.4 . . ?
C30 C38 C40 121.21(15) . . ?
C40 C38 H38 119.4 . . ?
C16 C39 H39 119.4 . . ?
C16 C39 C40 121.23(15) . . ?
C40 C39 H39 119.4 . . ?
C38 C40 H40 120.9 . . ?
C39 C40 C38 118.16(14) . . ?
C39 C40 H40 120.9 . . ?
C44 O13 K2 116.3(3) . . ?
C55 O13 K2 108.8(2) . . ?
C55 O13 C44 112.9(4) . . ?
Si09 C41 H41A 109.5 . . ?
Si09 C41 H41B 109.5 . . ?
Si09 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si07 C42 H42A 109.5 . . ?
Si07 C42 H42B 109.5 . . ?
Si07 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si09 C43 H43A 109.5 . . ?
Si09 C43 H43B 109.5 . . ?
Si09 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O13 C44 H44A 109.8 . . ?
O13 C44 H44B 109.8 . . ?
O13 C44 C54 109.4(4) . . ?
H44A C44 H44B 108.2 . . ?
C54 C44 H44A 109.8 . . ?
C54 C44 H44B 109.8 . . ?
O9 C45 H45A 110.0 . . ?
O9 C45 H45B 110.0 . . ?
O9 C45 C49 108.5(3) . . ?
H45A C45 H45B 108.4 . . ?
C49 C45 H45A 110.0 . . ?
C49 C45 H45B 110.0 . . ?
O8 C46 H46A 110.2 . . ?
O8 C46 H46B 110.2 . . ?
O8 C46 C53 107.4(3) . . ?
H46A C46 H46B 108.5 . . ?
C53 C46 H46A 110.2 . . ?
C53 C46 H46B 110.2 . . ?
O11 C47 H47A 109.9 . . ?
O11 C47 H47B 109.9 . . ?
O11 C47 C52 108.8(3) . . ?
H47A C47 H47B 108.3 . . ?
C52 C47 H47A 109.9 . . ?
C52 C47 H47B 109.9 . . ?
O12 C48 H48A 109.8 . . ?
O12 C48 H48B 109.8 . . ?
O12 C48 C55 109.5(3) . . ?
H48A C48 H48B 108.2 . . ?
C55 C48 H48A 109.8 . . ?
C55 C48 H48B 109.8 . . ?
O10 C49 C45 109.1(3) . . ?
O10 C49 H49A 109.9 . . ?
O10 C49 H49B 109.9 . . ?
C45 C49 H49A 109.9 . . ?
C45 C49 H49B 109.9 . . ?
H49A C49 H49B 108.3 . . ?
O10 C50 H50A 109.9 . . ?
O10 C50 H50B 109.9 . . ?
O10 C50 C51 108.8(3) . . ?
H50A C50 H50B 108.3 . . ?
C51 C50 H50A 109.9 . . ?
C51 C50 H50B 109.9 . . ?
O12 C51 C50 110.9(3) . . ?
O12 C51 H51A 109.5 . . ?
O12 C51 H51B 109.5 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 108.0 . . ?
O8 C52 C47 107.7(3) . . ?
O8 C52 H52A 110.2 . . ?
O8 C52 H52B 110.2 . . ?
C47 C52 H52A 110.2 . . ?
C47 C52 H52B 110.2 . . ?
H52A C52 H52B 108.5 . . ?
O9 C53 C46 109.2(3) . . ?
O9 C53 H53A 109.8 . . ?
O9 C53 H53B 109.8 . . ?
C46 C53 H53A 109.8 . . ?
C46 C53 H53B 109.8 . . ?
H53A C53 H53B 108.3 . . ?
O11 C54 C44 108.2(3) . . ?
O11 C54 H54A 110.1 . . ?
O11 C54 H54B 110.1 . . ?
C44 C54 H54A 110.1 . . ?
C44 C54 H54B 110.1 . . ?
H54A C54 H54B 108.4 . . ?
O13 C55 C48 109.6(3) . . ?
O13 C55 H55A 109.7 . . ?
O13 C55 H55B 109.7 . . ?
C48 C55 H55A 109.7 . . ?
C48 C55 H55B 109.7 . . ?
H55A C55 H55B 108.2 . . ?
C58 O14 K2 107.2(3) . . ?
C58 O14 C64 112.2(5) . . ?
C64 O14 K2 106.9(3) . . ?
C57 O15 K2 118.5(3) . . ?
C65 O15 K2 113.0(4) . . ?
C65 O15 C57 112.6(5) . . ?
C61 O16 K2 116.8(4) . . ?
C61 O16 C62 112.5(6) . . ?
C62 O16 K2 111.2(4) . . ?
C59 O17 K2 115.2(3) . . ?
C59 O17 C66 112.3(5) . . ?
C66 O17 K2 121.0(5) . . ?
C60 O18 K2 116.7(4) . . ?
C63 O18 K2 119.9(4) . . ?
C63 O18 C60 108.6(5) . . ?
C56 O19 K2 111.7(3) . . ?
C67 O19 K2 111.4(5) . . ?
C67 O19 C56 112.5(6) . . ?
O19 C56 H56A 109.7 . . ?
O19 C56 H56B 109.7 . . ?
O19 C56 C66 109.6(5) . . ?
H56A C56 H56B 108.2 . . ?
C66 C56 H56A 109.7 . . ?
C66 C56 H56B 109.7 . . ?
O15 C57 H57A 110.2 . . ?
O15 C57 H57B 110.2 . . ?
O15 C57 C61 107.7(5) . . ?
H57A C57 H57B 108.5 . . ?
C61 C57 H57A 110.2 . . ?
C61 C57 H57B 110.2 . . ?
K2 C58 H58A 77.4 . . ?
K2 C58 H58B 158.7 . . ?
O14 C58 K2 49.7(2) . . ?
O14 C58 H58A 110.2 . . ?
O14 C58 H58B 110.2 . . ?
O14 C58 C65 107.7(4) . . ?
H58A C58 H58B 108.5 . . ?
C65 C58 K2 85.8(4) . . ?
C65 C58 H58A 110.2 . . ?
C65 C58 H58B 110.2 . . ?
O17 C59 H59A 110.0 . . ?
O17 C59 H59B 110.0 . . ?
O17 C59 C64 108.5(5) . . ?
H59A C59 H59B 108.4 . . ?
C64 C59 H59A 110.0 . . ?
C64 C59 H59B 110.0 . . ?
O18 C60 H60A 110.1 . . ?
O18 C60 H60B 110.1 . . ?
O18 C60 C67 108.2(5) . . ?
H60A C60 H60B 108.4 . . ?
C67 C60 H60A 110.1 . . ?
C67 C60 H60B 110.1 . . ?
O16 C61 C57 110.0(5) . . ?
O16 C61 H61A 109.7 . . ?
O16 C61 H61B 109.7 . . ?
C57 C61 H61A 109.7 . . ?
C57 C61 H61B 109.7 . . ?
H61A C61 H61B 108.2 . . ?
O16 C62 H62A 110.1 . . ?
O16 C62 H62B 110.1 . . ?
O16 C62 C63 108.1(5) . . ?
H62A C62 H62B 108.4 . . ?
C63 C62 H62A 110.1 . . ?
C63 C62 H62B 110.1 . . ?
O18 C63 C62 110.0(5) . . ?
O18 C63 H63A 109.7 . . ?
O18 C63 H63B 109.7 . . ?
C62 C63 H63A 109.7 . . ?
C62 C63 H63B 109.7 . . ?
H63A C63 H63B 108.2 . . ?
K2 C64 H64A 159.6 . . ?
K2 C64 H64B 79.5 . . ?
O14 C64 K2 50.0(2) . . ?
O14 C64 C59 108.2(4) . . ?
O14 C64 H64A 110.1 . . ?
O14 C64 H64B 110.1 . . ?
C59 C64 K2 83.5(3) . . ?
C59 C64 H64A 110.1 . . ?
C59 C64 H64B 110.1 . . ?
H64A C64 H64B 108.4 . . ?
O15 C65 C58 109.8(5) . . ?
O15 C65 H65A 109.7 . . ?
O15 C65 H65B 109.7 . . ?
C58 C65 H65A 109.7 . . ?
C58 C65 H65B 109.7 . . ?
H65A C65 H65B 108.2 . . ?
O17 C66 C56 107.8(6) . . ?
O17 C66 H66A 110.1 . . ?
O17 C66 H66B 110.1 . . ?
C56 C66 H66A 110.1 . . ?
C56 C66 H66B 110.1 . . ?
H66A C66 H66B 108.5 . . ?
O19 C67 C60 108.4(6) . . ?
O19 C67 H67A 110.0 . . ?
O19 C67 H67B 110.0 . . ?
C60 C67 H67A 110.0 . . ?
C60 C67 H67B 110.0 . . ?
H67A C67 H67B 108.4 . . ?

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

data_4
_database_code_depnum_ccdc_archive 'CCDC 2178651'
loop_
_audit_author_name
_audit_author_address
'Gregoire Sieg'
;Philipps Universitaet Marburg
Germany
;
_audit_update_record             
;
2022-06-13 deposited with the CCDC.	2022-11-09 downloaded from the CCDC.
;
_audit_creation_date             2021-10-01
_audit_creation_method           
;
FinalCif V85 by Daniel Kratzert, Freiburg 2022,
https://github.com/dkratzert/FinalCif
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C33 H70 Fe K N2 O6 Si4'
_chemical_formula_moiety         'C33 H70 Fe K N2 O6 Si4'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_chemical_formula_weight         798.22
_chemical_melting_point          ?
_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:
 C2(H2), C3(H3)
2.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,
 H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B),
 C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B)
2.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C9(H9)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,
 H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,
 H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C),
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_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'
_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.
;

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                   12.1227(8)
_cell_length_b                   18.3502(12)
_cell_length_c                   21.0291(14)
_cell_angle_alpha                90
_cell_angle_beta                 104.641(5)
_cell_angle_gamma                90
_cell_volume                     4526.1(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.0
_cell_measurement_reflns_used    9017
_cell_measurement_theta_min      1.39
_cell_measurement_theta_max      28.695
_exptl_crystal_description       block
_exptl_crystal_colour            'dark red'
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_F_000             1724
_exptl_crystal_size_max          0.984
_exptl_crystal_size_mid          0.524
_exptl_crystal_size_min          0.412
_exptl_absorpt_coefficient_mu    0.569
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6648
_exptl_absorpt_correction_T_max  0.8403
_exptl_absorpt_process_details   'X-Area X-Red 1.63.1.0 (STOE, 2016)'
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.604
_shelx_estimated_absorpt_T_max   0.799
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100.0
_diffrn_ambient_environment      ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?
_diffrn_radiation_probe          ?
_diffrn_source                   ?
_diffrn_source_type              ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 ?
_diffrn_detector_type            ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device       ?
_diffrn_measurement_device_type  IPDS-2
_diffrn_measurement_method       ?
_diffrn_measurement_specimen_support ?
_diffrn_reflns_number            30974
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_theta_min         1.494
_diffrn_reflns_theta_max         29.254
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       26
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12149
_reflns_number_gt                8543
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_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.
;
_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'XT n/a (Sheldrick, 2015)'
_computing_structure_refinement  'XL n/a (Sheldrick, 2008)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0605P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         12149
_refine_ls_number_parameters     437
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0372
_refine_ls_wR_factor_ref         0.1008
_refine_ls_wR_factor_gt          0.0944
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_restrained_S_all      0.951
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.741
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'

_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_
_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 0.70056(2) 0.26193(2) 0.75624(2) 0.02311(6) Uani 1 1 d . . . . .
K1 K 0.28356(3) 0.20668(2) 0.51691(2) 0.02679(8) Uani 1 1 d . . . . .
Si1 Si 0.84132(4) 0.36526(3) 0.68444(3) 0.03032(11) Uani 1 1 d . . . . .
Si2 Si 0.64019(4) 0.42864(3) 0.72199(2) 0.02850(11) Uani 1 1 d . . . . .
Si3 Si 0.86241(4) 0.25016(3) 0.89597(2) 0.03474(12) Uani 1 1 d . . . . .
Si4 Si 0.88678(4) 0.13474(3) 0.80070(2) 0.02663(10) Uani 1 1 d . . . . .
O1 O 0.20204(11) 0.06884(7) 0.46731(6) 0.0349(3) Uani 1 1 d . . . . .
O2 O 0.17732(10) 0.11505(7) 0.59040(6) 0.0331(3) Uani 1 1 d . . . . .
O3 O 0.18555(10) 0.26509(7) 0.61449(6) 0.0317(3) Uani 1 1 d . . . . .
O4 O 0.29304(10) 0.35652(7) 0.54355(6) 0.0331(3) Uani 1 1 d . . . . .
O5 O 0.31013(11) 0.30567(7) 0.42160(6) 0.0347(3) Uani 1 1 d . . . . .
O6 O 0.31246(10) 0.15647(7) 0.39413(6) 0.0347(3) Uani 1 1 d . . . . .
N1 N 0.72680(11) 0.35755(7) 0.71712(7) 0.0258(3) Uani 1 1 d . . . . .
N2 N 0.83082(12) 0.21461(8) 0.81865(7) 0.0263(3) Uani 1 1 d . . . . .
C1 C 0.56309(16) 0.13578(11) 0.79243(10) 0.0389(4) Uani 1 1 d . . . . .
H1A H 0.608081 0.107802 0.768230 0.058 Uiso 1 1 calc R U . . .
H1B H 0.486768 0.114446 0.784897 0.058 Uiso 1 1 calc R U . . .
H1C H 0.600759 0.134464 0.839505 0.058 Uiso 1 1 calc R U . . .
C2 C 0.55332(14) 0.21398(10) 0.76876(9) 0.0325(4) Uani 1 1 d . . . . .
H2 H 0.513815 0.245430 0.794980 0.039 Uiso 1 1 calc R U . . .
C3 C 0.53409(13) 0.23820(9) 0.70301(9) 0.0293(4) Uani 1 1 d . . . . .
H3 H 0.484743 0.282600 0.694156 0.035 Uiso 1 1 calc R U . . .
C4 C 0.53127(13) 0.19653(10) 0.64292(9) 0.0289(4) Uani 1 1 d . . . . .
C5 C 0.55899(15) 0.23183(11) 0.58997(9) 0.0356(4) Uani 1 1 d . . . . .
H5 H 0.576304 0.282395 0.593372 0.043 Uiso 1 1 calc R U . . .
C6 C 0.56193(16) 0.19545(12) 0.53304(10) 0.0412(5) Uani 1 1 d . . . . .
H6 H 0.582153 0.220757 0.498229 0.049 Uiso 1 1 calc R U . . .
C7 C 0.53532(16) 0.12185(12) 0.52668(10) 0.0425(5) Uani 1 1 d . . . . .
H7 H 0.538701 0.096167 0.487995 0.051 Uiso 1 1 calc R U . . .
C8 C 0.50392(15) 0.08645(11) 0.57717(10) 0.0408(5) Uani 1 1 d . . . . .
H8 H 0.484264 0.036260 0.572757 0.049 Uiso 1 1 calc R U . . .
C9 C 0.50062(14) 0.12294(10) 0.63413(10) 0.0347(4) Uani 1 1 d . . . . .
H9 H 0.477162 0.097682 0.667908 0.042 Uiso 1 1 calc R U . . .
C10 C 0.87809(17) 0.27792(11) 0.64916(10) 0.0386(4) Uani 1 1 d . . . . .
H10A H 0.902199 0.241947 0.684389 0.058 Uiso 1 1 calc R U . . .
H10B H 0.940279 0.286356 0.627982 0.058 Uiso 1 1 calc R U . . .
H10C H 0.811106 0.259594 0.616592 0.058 Uiso 1 1 calc R U . . .
C11 C 0.97383(16) 0.39337(14) 0.74725(11) 0.0504(6) Uani 1 1 d . . . . .
H11A H 0.962016 0.441306 0.764988 0.076 Uiso 1 1 calc R U . . .
H11B H 1.037715 0.395928 0.726614 0.076 Uiso 1 1 calc R U . . .
H11C H 0.990974 0.357555 0.782974 0.076 Uiso 1 1 calc R U . . .
C12 C 0.82076(18) 0.43255(12) 0.61499(11) 0.0458(5) Uani 1 1 d . . . . .
H12A H 0.757514 0.416617 0.578679 0.069 Uiso 1 1 calc R U . . .
H12B H 0.890689 0.435482 0.599811 0.069 Uiso 1 1 calc R U . . .
H12C H 0.803346 0.480617 0.630291 0.069 Uiso 1 1 calc R U . . .
C13 C 0.72329(16) 0.51335(10) 0.75388(10) 0.0387(4) Uani 1 1 d . . . . .
H13A H 0.781446 0.501795 0.794266 0.058 Uiso 1 1 calc R U . . .
H13B H 0.671466 0.550472 0.763263 0.058 Uiso 1 1 calc R U . . .
H13C H 0.760254 0.531893 0.720738 0.058 Uiso 1 1 calc R U . . .
C14 C 0.53820(15) 0.45105(10) 0.64084(10) 0.0385(4) Uani 1 1 d . . . . .
H14A H 0.581272 0.461944 0.608333 0.058 Uiso 1 1 calc R U . . .
H14B H 0.492339 0.493550 0.646072 0.058 Uiso 1 1 calc R U . . .
H14C H 0.487896 0.409315 0.625870 0.058 Uiso 1 1 calc R U . . .
C15 C 0.54616(17) 0.41461(11) 0.77979(11) 0.0439(5) Uani 1 1 d . . . . .
H15A H 0.492490 0.374843 0.763520 0.066 Uiso 1 1 calc R U . . .
H15B H 0.503694 0.459487 0.782383 0.066 Uiso 1 1 calc R U . . .
H15C H 0.593359 0.402193 0.823568 0.066 Uiso 1 1 calc R U . . .
C16 C 0.8346(4) 0.34988(17) 0.89684(14) 0.1159(16) Uani 1 1 d . . . . .
H16A H 0.867949 0.374204 0.864618 0.174 Uiso 1 1 calc R U . . .
H16B H 0.869002 0.369394 0.940755 0.174 Uiso 1 1 calc R U . . .
H16C H 0.752147 0.358546 0.885599 0.174 Uiso 1 1 calc R U . . .
C17 C 1.01498(19) 0.24133(16) 0.94146(11) 0.0583(7) Uani 1 1 d . . . . .
H17A H 1.026820 0.264186 0.984777 0.087 Uiso 1 1 calc R U . . .
H17B H 1.062964 0.265525 0.916671 0.087 Uiso 1 1 calc R U . . .
H17C H 1.035450 0.189624 0.946856 0.087 Uiso 1 1 calc R U . . .
C18 C 0.7772(2) 0.2083(2) 0.94876(13) 0.0870(11) Uani 1 1 d . . . . .
H18A H 0.696121 0.209916 0.925872 0.130 Uiso 1 1 calc R U . . .
H18B H 0.789931 0.235411 0.990125 0.130 Uiso 1 1 calc R U . . .
H18C H 0.800865 0.157504 0.958064 0.130 Uiso 1 1 calc R U . . .
C19 C 1.04111(15) 0.14244(12) 0.80139(9) 0.0386(4) Uani 1 1 d . . . . .
H19A H 1.051224 0.182325 0.772391 0.058 Uiso 1 1 calc R U . . .
H19B H 1.066792 0.096648 0.785908 0.058 Uiso 1 1 calc R U . . .
H19C H 1.086094 0.152386 0.846252 0.058 Uiso 1 1 calc R U . . .
C20 C 0.8787(2) 0.05964(11) 0.85970(11) 0.0491(5) Uani 1 1 d . . . . .
H20A H 0.923585 0.072979 0.903790 0.074 Uiso 1 1 calc R U . . .
H20B H 0.909256 0.014659 0.845687 0.074 Uiso 1 1 calc R U . . .
H20C H 0.799064 0.051987 0.860502 0.074 Uiso 1 1 calc R U . . .
C21 C 0.81559(16) 0.09747(11) 0.71701(9) 0.0381(4) Uani 1 1 d . . . . .
H21A H 0.737443 0.082741 0.715969 0.057 Uiso 1 1 calc R U . . .
H21B H 0.858303 0.055134 0.707754 0.057 Uiso 1 1 calc R U . . .
H21C H 0.813940 0.135113 0.683728 0.057 Uiso 1 1 calc R U . . .
C22 C 0.26115(17) 0.08981(11) 0.36984(9) 0.0403(4) Uani 1 1 d . . . . .
H22A H 0.301461 0.068280 0.338869 0.048 Uiso 1 1 calc R U . . .
H22B H 0.180685 0.098115 0.345882 0.048 Uiso 1 1 calc R U . . .
C23 C 0.26655(17) 0.03870(11) 0.42606(10) 0.0387(4) Uani 1 1 d . . . . .
H23A H 0.235049 -0.009385 0.409336 0.046 Uiso 1 1 calc R U . . .
H23B H 0.346732 0.031851 0.451179 0.046 Uiso 1 1 calc R U . . .
C24 C 0.19055(17) 0.01950(10) 0.51716(10) 0.0389(4) Uani 1 1 d . . . . .
H24A H 0.266498 0.007737 0.546022 0.047 Uiso 1 1 calc R U . . .
H24B H 0.154719 -0.026314 0.497163 0.047 Uiso 1 1 calc R U . . .
C25 C 0.11780(16) 0.05454(11) 0.55634(10) 0.0391(4) Uani 1 1 d . . . . .
H25A H 0.044826 0.070808 0.526778 0.047 Uiso 1 1 calc R U . . .
H25B H 0.100683 0.019096 0.588029 0.047 Uiso 1 1 calc R U . . .
C26 C 0.11655(16) 0.14910(11) 0.63172(9) 0.0366(4) Uani 1 1 d . . . . .
H26A H 0.105696 0.114293 0.665593 0.044 Uiso 1 1 calc R U . . .
H26B H 0.040498 0.164751 0.605452 0.044 Uiso 1 1 calc R U . . .
C27 C 0.18256(16) 0.21346(11) 0.66373(9) 0.0363(4) Uani 1 1 d . . . . .
H27A H 0.145767 0.234834 0.696410 0.044 Uiso 1 1 calc R U . . .
H27B H 0.261029 0.198635 0.686713 0.044 Uiso 1 1 calc R U . . .
C28 C 0.23355(15) 0.33264(11) 0.64036(9) 0.0365(4) Uani 1 1 d . . . . .
H28A H 0.314031 0.325641 0.664891 0.044 Uiso 1 1 calc R U . . .
H28B H 0.191104 0.352512 0.670993 0.044 Uiso 1 1 calc R U . . .
C29 C 0.22697(16) 0.38422(11) 0.58499(10) 0.0385(4) Uani 1 1 d . . . . .
H29A H 0.146668 0.390029 0.559703 0.046 Uiso 1 1 calc R U . . .
H29B H 0.256320 0.432560 0.602253 0.046 Uiso 1 1 calc R U . . .
C30 C 0.29332(18) 0.40461(11) 0.49058(10) 0.0412(5) Uani 1 1 d . . . . .
H30A H 0.326725 0.452066 0.507882 0.049 Uiso 1 1 calc R U . . .
H30B H 0.214216 0.413154 0.464424 0.049 Uiso 1 1 calc R U . . .
C31 C 0.36157(18) 0.37164(11) 0.44836(10) 0.0419(5) Uani 1 1 d . . . . .
H31A H 0.365462 0.405711 0.412491 0.050 Uiso 1 1 calc R U . . .
H31B H 0.440231 0.362189 0.474765 0.050 Uiso 1 1 calc R U . . .
C32 C 0.35818(17) 0.27779(12) 0.37132(9) 0.0399(4) Uani 1 1 d . . . . .
H32A H 0.440139 0.267189 0.389686 0.048 Uiso 1 1 calc R U . . .
H32B H 0.351179 0.314450 0.335988 0.048 Uiso 1 1 calc R U . . .
C33 C 0.29693(17) 0.20985(12) 0.34399(9) 0.0387(4) Uani 1 1 d . . . . .
H33A H 0.214644 0.220210 0.326678 0.046 Uiso 1 1 calc R U . . .
H33B H 0.326925 0.191542 0.307362 0.046 Uiso 1 1 calc R U . . .


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 1.9973(14) . ?
Fe1 N2 1.9805(14) . ?
Fe1 C2 2.0655(17) . ?
Fe1 C3 2.0912(16) . ?
K1 O1 2.8182(13) . ?
K1 O2 2.8073(13) . ?
K1 O3 2.8291(13) . ?
K1 O4 2.8027(13) . ?
K1 O5 2.7833(13) . ?
K1 O6 2.8452(13) . ?
K1 C4 3.4715(16) . ?
K1 C5 3.3360(18) . ?
K1 C6 3.3116(19) . ?
K1 C7 3.386(2) . ?
K1 C8 3.4493(19) . ?
K1 C9 3.4760(18) . ?
Si1 N1 1.7034(15) . ?
Si1 C10 1.867(2) . ?
Si1 C11 1.876(2) . ?
Si1 C12 1.880(2) . ?
Si2 N1 1.6938(14) . ?
Si2 C13 1.8813(18) . ?
Si2 C14 1.8824(19) . ?
Si2 C15 1.882(2) . ?
Si3 N2 1.7034(14) . ?
Si3 C16 1.862(3) . ?
Si3 C17 1.862(2) . ?
Si3 C18 1.862(3) . ?
Si4 N2 1.6971(14) . ?
Si4 C19 1.8726(19) . ?
Si4 C20 1.874(2) . ?
Si4 C21 1.8820(18) . ?
O1 C23 1.419(2) . ?
O1 C24 1.418(2) . ?
O2 C25 1.416(2) . ?
O2 C26 1.418(2) . ?
O3 C27 1.411(2) . ?
O3 C28 1.418(2) . ?
O4 C29 1.418(2) . ?
O4 C30 1.422(2) . ?
O5 C31 1.412(2) . ?
O5 C32 1.425(2) . ?
O6 C22 1.408(2) . ?
O6 C33 1.416(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.514(3) . ?
C2 H2 1.0000 . ?
C2 C3 1.414(3) . ?
C3 H3 1.0000 . ?
C3 C4 1.470(2) . ?
C4 C5 1.401(3) . ?
C4 C9 1.400(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.379(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.387(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.378(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.382(3) . ?
C9 H9 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.498(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.496(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.489(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.487(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.487(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.490(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 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 C2 131.26(6) . . ?
N1 Fe1 C3 101.25(6) . . ?
N2 Fe1 N1 118.35(6) . . ?
N2 Fe1 C2 107.38(7) . . ?
N2 Fe1 C3 139.76(6) . . ?
C2 Fe1 C3 39.78(7) . . ?
O1 K1 O3 115.86(4) . . ?
O1 K1 O6 59.04(4) . . ?
O1 K1 C4 112.90(4) . . ?
O1 K1 C5 120.74(4) . . ?
O1 K1 C6 103.59(5) . . ?
O1 K1 C7 80.57(4) . . ?
O1 K1 C8 74.24(4) . . ?
O1 K1 C9 89.86(4) . . ?
O2 K1 O1 59.96(4) . . ?
O2 K1 O3 59.49(4) . . ?
O2 K1 O6 118.98(4) . . ?
O2 K1 C4 88.64(4) . . ?
O2 K1 C5 111.99(4) . . ?
O2 K1 C6 120.25(5) . . ?
O2 K1 C7 102.89(5) . . ?
O2 K1 C8 80.51(4) . . ?
O2 K1 C9 73.46(4) . . ?
O3 K1 O6 162.08(4) . . ?
O3 K1 C4 84.69(4) . . ?
O3 K1 C5 99.70(4) . . ?
O3 K1 C6 123.59(5) . . ?
O3 K1 C7 131.88(4) . . ?
O3 K1 C8 113.83(4) . . ?
O3 K1 C9 91.98(4) . . ?
O4 K1 O1 161.33(4) . . ?
O4 K1 O2 118.61(4) . . ?
O4 K1 O3 59.13(4) . . ?
O4 K1 O6 119.40(4) . . ?
O4 K1 C4 85.19(4) . . ?
O4 K1 C5 77.67(4) . . ?
O4 K1 C6 92.94(5) . . ?
O4 K1 C7 116.63(5) . . ?
O4 K1 C8 124.42(4) . . ?
O4 K1 C9 107.85(4) . . ?
O5 K1 O1 114.38(4) . . ?
O5 K1 O2 160.06(4) . . ?
O5 K1 O3 114.92(4) . . ?
O5 K1 O4 59.82(4) . . ?
O5 K1 O6 59.65(4) . . ?
O5 K1 C4 110.46(4) . . ?
O5 K1 C5 87.53(4) . . ?
O5 K1 C6 79.28(5) . . ?
O5 K1 C7 94.43(5) . . ?
O5 K1 C8 117.53(5) . . ?
O5 K1 C9 126.48(4) . . ?
O6 K1 C4 113.21(4) . . ?
O6 K1 C5 97.14(4) . . ?
O6 K1 C6 73.55(4) . . ?
O6 K1 C7 65.82(4) . . ?
O6 K1 C8 82.22(4) . . ?
O6 K1 C9 104.81(4) . . ?
C4 K1 C9 23.25(4) . . ?
C5 K1 C4 23.64(4) . . ?
C5 K1 C7 41.73(5) . . ?
C5 K1 C8 47.72(5) . . ?
C5 K1 C9 40.92(5) . . ?
C6 K1 C4 41.93(5) . . ?
C6 K1 C5 23.94(5) . . ?
C6 K1 C7 23.88(5) . . ?
C6 K1 C8 41.24(5) . . ?
C6 K1 C9 47.99(5) . . ?
C7 K1 C4 48.43(5) . . ?
C7 K1 C8 23.23(5) . . ?
C7 K1 C9 40.93(5) . . ?
C8 K1 C4 40.98(4) . . ?
C8 K1 C9 23.01(5) . . ?
N1 Si1 C10 112.95(8) . . ?
N1 Si1 C11 112.27(9) . . ?
N1 Si1 C12 113.97(8) . . ?
C10 Si1 C11 105.54(10) . . ?
C10 Si1 C12 104.67(9) . . ?
C11 Si1 C12 106.75(11) . . ?
N1 Si2 C13 111.94(8) . . ?
N1 Si2 C14 112.86(8) . . ?
N1 Si2 C15 114.81(8) . . ?
C13 Si2 C14 108.21(9) . . ?
C13 Si2 C15 103.88(10) . . ?
C14 Si2 C15 104.43(10) . . ?
N2 Si3 C16 112.85(10) . . ?
N2 Si3 C17 114.30(9) . . ?
N2 Si3 C18 112.72(11) . . ?
C16 Si3 C17 103.85(16) . . ?
C16 Si3 C18 105.70(19) . . ?
C17 Si3 C18 106.63(13) . . ?
N2 Si4 C19 112.82(9) . . ?
N2 Si4 C20 113.40(9) . . ?
N2 Si4 C21 114.03(8) . . ?
C19 Si4 C20 105.64(10) . . ?
C19 Si4 C21 104.83(9) . . ?
C20 Si4 C21 105.28(10) . . ?
C23 O1 K1 112.35(11) . . ?
C24 O1 K1 112.96(10) . . ?
C24 O1 C23 112.05(14) . . ?
C25 O2 K1 115.92(11) . . ?
C25 O2 C26 112.22(14) . . ?
C26 O2 K1 117.07(10) . . ?
C27 O3 K1 111.80(10) . . ?
C27 O3 C28 112.93(14) . . ?
C28 O3 K1 113.74(10) . . ?
C29 O4 K1 118.25(10) . . ?
C29 O4 C30 111.87(14) . . ?
C30 O4 K1 117.41(10) . . ?
C31 O5 K1 113.10(10) . . ?
C31 O5 C32 112.42(14) . . ?
C32 O5 K1 116.32(11) . . ?
C22 O6 K1 117.77(11) . . ?
C22 O6 C33 111.55(14) . . ?
C33 O6 K1 115.33(11) . . ?
Si1 N1 Fe1 118.04(7) . . ?
Si2 N1 Fe1 119.07(8) . . ?
Si2 N1 Si1 122.77(8) . . ?
Si3 N2 Fe1 114.44(7) . . ?
Si4 N2 Fe1 121.87(8) . . ?
Si4 N2 Si3 122.48(8) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
Fe1 C2 H2 112.0 . . ?
C1 C2 Fe1 116.58(12) . . ?
C1 C2 H2 112.0 . . ?
C3 C2 Fe1 71.09(10) . . ?
C3 C2 C1 126.82(17) . . ?
C3 C2 H2 112.0 . . ?
Fe1 C3 H3 112.4 . . ?
C2 C3 Fe1 69.13(10) . . ?
C2 C3 H3 112.4 . . ?
C2 C3 C4 129.72(16) . . ?
C4 C3 Fe1 112.22(11) . . ?
C4 C3 H3 112.4 . . ?
C3 C4 K1 117.12(10) . . ?
C5 C4 K1 72.75(9) . . ?
C5 C4 C3 118.99(16) . . ?
C9 C4 K1 78.55(10) . . ?
C9 C4 C3 124.25(17) . . ?
C9 C4 C5 116.75(17) . . ?
K1 C5 H5 110.3 . . ?
C4 C5 K1 83.62(10) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 K1 77.04(11) . . ?
C6 C5 C4 122.02(18) . . ?
C6 C5 H5 119.0 . . ?
K1 C6 H6 110.2 . . ?
C5 C6 K1 79.02(11) . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 119.9(2) . . ?
C7 C6 K1 81.06(11) . . ?
C7 C6 H6 120.0 . . ?
K1 C7 H7 114.2 . . ?
C6 C7 K1 75.07(11) . . ?
C6 C7 H7 120.4 . . ?
C8 C7 K1 80.98(11) . . ?
C8 C7 C6 119.18(19) . . ?
C8 C7 H7 120.4 . . ?
K1 C8 H8 115.6 . . ?
C7 C8 K1 75.79(11) . . ?
C7 C8 H8 119.5 . . ?
C7 C8 C9 120.91(19) . . ?
C9 C8 K1 79.58(11) . . ?
C9 C8 H8 119.5 . . ?
K1 C9 H9 115.5 . . ?
C4 C9 K1 78.19(10) . . ?
C4 C9 H9 119.4 . . ?
C8 C9 K1 77.41(11) . . ?
C8 C9 C4 121.13(19) . . ?
C8 C9 H9 119.4 . . ?
Si1 C10 H10A 109.5 . . ?
Si1 C10 H10B 109.5 . . ?
Si1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
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 . . ?
Si1 C12 H12A 109.5 . . ?
Si1 C12 H12B 109.5 . . ?
Si1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si2 C13 H13A 109.5 . . ?
Si2 C13 H13B 109.5 . . ?
Si2 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si2 C14 H14A 109.5 . . ?
Si2 C14 H14B 109.5 . . ?
Si2 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si2 C15 H15A 109.5 . . ?
Si2 C15 H15B 109.5 . . ?
Si2 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si3 C16 H16A 109.5 . . ?
Si3 C16 H16B 109.5 . . ?
Si3 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
K1 C17 H17A 63.0 4_666 . ?
K1 C17 H17B 59.4 4_666 . ?
K1 C17 H17C 91.9 4_666 . ?
Si3 C17 K1 158.54(14) . 4_666 ?
Si3 C17 H17A 109.5 . . ?
Si3 C17 H17B 109.5 . . ?
Si3 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si3 C18 H18A 109.5 . . ?
Si3 C18 H18B 109.5 . . ?
Si3 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si4 C19 H19A 109.5 . . ?
Si4 C19 H19B 109.5 . . ?
Si4 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si4 C20 H20A 109.5 . . ?
Si4 C20 H20B 109.5 . . ?
Si4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si4 C21 H21A 109.5 . . ?
Si4 C21 H21B 109.5 . . ?
Si4 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O6 C22 H22A 109.8 . . ?
O6 C22 H22B 109.8 . . ?
O6 C22 C23 109.30(15) . . ?
H22A C22 H22B 108.3 . . ?
C23 C22 H22A 109.8 . . ?
C23 C22 H22B 109.8 . . ?
O1 C23 C22 108.52(15) . . ?
O1 C23 H23A 110.0 . . ?
O1 C23 H23B 110.0 . . ?
C22 C23 H23A 110.0 . . ?
C22 C23 H23B 110.0 . . ?
H23A C23 H23B 108.4 . . ?
O1 C24 H24A 110.0 . . ?
O1 C24 H24B 110.0 . . ?
O1 C24 C25 108.33(15) . . ?
H24A C24 H24B 108.4 . . ?
C25 C24 H24A 110.0 . . ?
C25 C24 H24B 110.0 . . ?
O2 C25 C24 108.64(15) . . ?
O2 C25 H25A 110.0 . . ?
O2 C25 H25B 110.0 . . ?
C24 C25 H25A 110.0 . . ?
C24 C25 H25B 110.0 . . ?
H25A C25 H25B 108.3 . . ?
O2 C26 H26A 109.9 . . ?
O2 C26 H26B 109.9 . . ?
O2 C26 C27 108.87(15) . . ?
H26A C26 H26B 108.3 . . ?
C27 C26 H26A 109.9 . . ?
C27 C26 H26B 109.9 . . ?
O3 C27 C26 108.15(15) . . ?
O3 C27 H27A 110.1 . . ?
O3 C27 H27B 110.1 . . ?
C26 C27 H27A 110.1 . . ?
C26 C27 H27B 110.1 . . ?
H27A C27 H27B 108.4 . . ?
O3 C28 H28A 110.0 . . ?
O3 C28 H28B 110.0 . . ?
O3 C28 C29 108.68(15) . . ?
H28A C28 H28B 108.3 . . ?
C29 C28 H28A 110.0 . . ?
C29 C28 H28B 110.0 . . ?
O4 C29 C28 109.04(15) . . ?
O4 C29 H29A 109.9 . . ?
O4 C29 H29B 109.9 . . ?
C28 C29 H29A 109.9 . . ?
C28 C29 H29B 109.9 . . ?
H29A C29 H29B 108.3 . . ?
O4 C30 H30A 109.9 . . ?
O4 C30 H30B 109.9 . . ?
O4 C30 C31 109.10(16) . . ?
H30A C30 H30B 108.3 . . ?
C31 C30 H30A 109.9 . . ?
C31 C30 H30B 109.9 . . ?
O5 C31 C30 109.31(16) . . ?
O5 C31 H31A 109.8 . . ?
O5 C31 H31B 109.8 . . ?
C30 C31 H31A 109.8 . . ?
C30 C31 H31B 109.8 . . ?
H31A C31 H31B 108.3 . . ?
O5 C32 H32A 109.8 . . ?
O5 C32 H32B 109.8 . . ?
O5 C32 C33 109.23(15) . . ?
H32A C32 H32B 108.3 . . ?
C33 C32 H32A 109.8 . . ?
C33 C32 H32B 109.8 . . ?
O6 C33 C32 109.39(15) . . ?
O6 C33 H33A 109.8 . . ?
O6 C33 H33B 109.8 . . ?
C32 C33 H33A 109.8 . . ?
C32 C33 H33B 109.8 . . ?
H33A C33 H33B 108.2 . . ?

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

data_3
_database_code_depnum_ccdc_archive 'CCDC 2214046'
loop_
_audit_author_name
_audit_author_address
'Gunnar Werncke'
;Philipps University Marburg
Germany
;
_audit_update_record             
;
2022-10-19 deposited with the CCDC.	2022-11-09 downloaded from the CCDC.
;
_audit_creation_date             2022-10-19

loop_
_audit_author_email
gunnar.werncke@chemie.uni-marburg.de
_diffrn_source_power             0.05
_audit_creation_method           
;FinalCif V113 by Daniel Kratzert, Freiburg 2022,
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C40 H77 Fe K N2 O6.50 Si4'
_chemical_formula_moiety         'C38 H72 Fe K N2 O6 Si4, 0.5(C4 H10 O)'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    orange
_chemical_formula_weight         897.34
_chemical_melting_point          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C2) = Uanis(C3)
3. Others
 Fixed Sof: H39A(0.5) H39B(0.5) H39C(0.5) C40(0.5) H40A(0.5) H40B(0.5)
 C42(0.5) H42A(0.5) H42B(0.5) H42C(0.5) C41(0.5) H41A(0.5) H41B(0.5)
4.a Ternary CH refined with riding coordinates:
 C1(H1), C2(H2)
4.b Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C29(H29A,H29B), C30(H30A,H30B), C32(H32A,H32B), C27(H27A,
 H27B), C37(H37A,H37B), C35(H35A,H35B), C36(H36A,H36B), C28(H28A,H28B),
 C34(H34A,H34B), C33(H33A,H33B), C38(H38A,H38B), C40(H40A,H40B), C41(H41A,H41B)
4.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C8(H8), C13(H13), C12(H12), C10(H10), C4(H4), C5(H5), C7(H7),
 C11(H11), C6(H6)
4.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C24(H24A,H24B,H24C), C15(H15A,H15B,H15C), C18(H18A,H18B,
 H18C), C20(H20A,H20B,H20C), C19(H19A,H19B,H19C), C17(H17A,H17B,H17C), C25(H25A,
 H25B,H25C), C23(H23A,H23B,H23C), C26(H26A,H26B,H26C), C22(H22A,H22B,H22C),
 C21(H21A,H21B,H21C), C39(H39A,H39B,H39C), C42(H42A,H42B,H42C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   37.3486(17)
_cell_length_b                   13.2014(4)
_cell_length_c                   27.113(2)
_cell_angle_alpha                90
_cell_angle_beta                 130.575(2)
_cell_angle_gamma                90
_cell_volume                     10154.0(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    100.00
_cell_measurement_reflns_used    9680
_cell_measurement_theta_min      2.183
_cell_measurement_theta_max      28.261
_exptl_crystal_description       plank
_exptl_crystal_colour            'clear reddish orange'
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_F_000             3872
_exptl_crystal_size_max          0.731
_exptl_crystal_size_mid          0.101
_exptl_crystal_size_min          0.028
_exptl_absorpt_coefficient_mu    0.515
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7074
_exptl_absorpt_correction_T_max  0.7432
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1361 before and 0.0709 after correction.
The Ratio of minimum to maximum transmission is 0.9518.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.705
_shelx_estimated_absorpt_T_max   0.986
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100.00
_diffrn_ambient_environment      ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          ?
_diffrn_source                   ?
_diffrn_source_type              ?
_diffrn_source_voltage           50.0
_diffrn_source_current           1.0
_diffrn_detector                 ?
_diffrn_detector_type            ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_measurement_specimen_support ?
_diffrn_reflns_number            145841
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_av_R_equivalents  0.0878
_diffrn_reflns_theta_min         1.978
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_standards_number         0
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9995
_reflns_number_gt                8298
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_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.
;
_computing_data_collection       'Bruker BIS V6.2.14/2020-04-30'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0001P)²+48.3143P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         9995
_refine_ls_number_parameters     517
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0549
_refine_ls_wR_factor_ref         0.1086
_refine_ls_wR_factor_gt          0.1045
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_restrained_S_all      1.137
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.017
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'

_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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 2.00 -1.00 0.2340
-1.00 -2.00 1.00 0.3470
-1.00 0.00 2.00 0.0130
1.00 0.00 -2.00 0.0140
1.00 0.00 1.00 0.0210
-2.00 0.00 1.00 0.0410

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.65040(2) 0.63844(3) 0.55780(2) 0.01491(10) Uani 1 1 d . . . . .
K2 K 0.750000 0.250000 0.500000 0.0275(2) Uani 1 2 d S . P . .
K1 K 0.500000 1.000000 0.500000 0.0252(2) Uani 1 2 d S . P . .
Si2 Si 0.71397(3) 0.44226(6) 0.61812(4) 0.01694(17) Uani 1 1 d . . . . .
Si1 Si 0.76235(3) 0.64505(6) 0.65706(4) 0.01933(18) Uani 1 1 d . . . . .
Si3 Si 0.63337(3) 0.66232(6) 0.42789(4) 0.02044(18) Uani 1 1 d . . . . .
Si4 Si 0.55799(3) 0.55922(7) 0.41874(4) 0.0265(2) Uani 1 1 d . . . . .
O3 O 0.56319(8) 1.12491(17) 0.60477(11) 0.0315(5) Uani 1 1 d . . . . .
O2 O 0.50407(8) 1.20679(16) 0.47911(11) 0.0290(5) Uani 1 1 d . . . . .
O1 O 0.45561(8) 1.06895(17) 0.37414(11) 0.0296(5) Uani 1 1 d . . . . .
O5 O 0.69101(9) 0.10731(17) 0.49119(12) 0.0328(6) Uani 1 1 d . . . . .
N2 N 0.61183(8) 0.61440(18) 0.46308(12) 0.0190(5) Uani 1 1 d . . . . .
N1 N 0.71341(8) 0.57142(18) 0.61520(11) 0.0167(5) Uani 1 1 d . . . . .
O6 O 0.65807(9) 0.21606(19) 0.38000(13) 0.0401(6) Uani 1 1 d . . . . .
O4 O 0.78832(9) 0.11658(19) 0.60015(13) 0.0406(6) Uani 1 1 d . . . . .
C16 C 0.80844(10) 0.5946(3) 0.65472(16) 0.0263(7) Uani 1 1 d . . . . .
H16A H 0.818804 0.527624 0.675141 0.039 Uiso 1 1 calc R U . . .
H16B H 0.835458 0.640899 0.678302 0.039 Uiso 1 1 calc R U . . .
H16C H 0.795036 0.589206 0.609502 0.039 Uiso 1 1 calc R U . . .
C14 C 0.60056(12) 0.5720(3) 0.63751(17) 0.0318(8) Uani 1 1 d . . . . .
H14 H 0.572338 0.604886 0.602217 0.038 Uiso 1 1 calc R U . . .
C9 C 0.64431(13) 0.6083(2) 0.65959(17) 0.0291(8) Uani 1 1 d . . . . .
C8 C 0.64731(13) 0.9209(3) 0.59853(18) 0.0343(8) Uani 1 1 d . . . . .
H8 H 0.672616 0.902515 0.642329 0.041 Uiso 1 1 calc R U . . .
C31 C 0.55580(13) 1.2307(2) 0.59331(19) 0.0358(8) Uani 1 1 d . . . . .
H31A H 0.583984 1.267846 0.630272 0.043 Uiso 1 1 calc R U . . .
H31B H 0.528560 1.251665 0.589330 0.043 Uiso 1 1 calc R U . . .
C3 C 0.61436(12) 0.8475(3) 0.55546(17) 0.0298(5) Uani 1 1 d . . . . .
C29 C 0.49289(12) 1.2279(3) 0.41938(18) 0.0350(8) Uani 1 1 d . . . . .
H29A H 0.518469 1.203420 0.420518 0.042 Uiso 1 1 calc R U . . .
H29B H 0.489608 1.301949 0.411694 0.042 Uiso 1 1 calc R U . . .
C13 C 0.59810(12) 0.4889(3) 0.66664(16) 0.0294(7) Uani 1 1 d . . . . .
H13 H 0.568356 0.465042 0.651154 0.035 Uiso 1 1 calc R U . . .
C24 C 0.53822(11) 0.5358(2) 0.46631(15) 0.0259(7) Uani 1 1 d . . . . .
H24A H 0.564309 0.506750 0.508676 0.039 Uiso 1 1 calc R U . . .
H24B H 0.511577 0.488594 0.442410 0.039 Uiso 1 1 calc R U . . .
H24C H 0.528481 0.600035 0.472617 0.039 Uiso 1 1 calc R U . . .
C12 C 0.63889(12) 0.4411(2) 0.71805(15) 0.0270(7) Uani 1 1 d . . . . .
H12 H 0.637486 0.384411 0.738349 0.032 Uiso 1 1 calc R U . . .
C30 C 0.54667(12) 1.2557(2) 0.53261(18) 0.0343(8) Uani 1 1 d . . . . .
H30A H 0.543574 1.329988 0.525853 0.041 Uiso 1 1 calc R U . . .
H30B H 0.573326 1.232421 0.535838 0.041 Uiso 1 1 calc R U . . .
C10 C 0.68425(12) 0.5583(3) 0.71159(16) 0.0308(8) Uani 1 1 d . . . . .
H10 H 0.714334 0.581803 0.728254 0.037 Uiso 1 1 calc R U . . .
C15 C 0.79290(11) 0.6629(3) 0.74539(16) 0.0320(8) Uani 1 1 d . . . . .
H15A H 0.771309 0.695631 0.749333 0.048 Uiso 1 1 calc R U . . .
H15B H 0.820828 0.705570 0.765845 0.048 Uiso 1 1 calc R U . . .
H15C H 0.802477 0.596800 0.767022 0.048 Uiso 1 1 calc R U . . .
C18 C 0.76172(11) 0.3900(3) 0.70197(16) 0.0292(7) Uani 1 1 d . . . . .
H18A H 0.792571 0.411866 0.717336 0.044 Uiso 1 1 calc R U . . .
H18B H 0.760192 0.315831 0.700560 0.044 Uiso 1 1 calc R U . . .
H18C H 0.757220 0.415099 0.731632 0.044 Uiso 1 1 calc R U . . .
C20 C 0.65708(11) 0.3857(2) 0.58912(16) 0.0244(7) Uani 1 1 d . . . . .
H20A H 0.649296 0.413037 0.614741 0.037 Uiso 1 1 calc R U . . .
H20B H 0.660364 0.311894 0.594252 0.037 Uiso 1 1 calc R U . . .
H20C H 0.631856 0.402459 0.543220 0.037 Uiso 1 1 calc R U . . .
C4 C 0.57780(12) 0.8797(3) 0.49248(17) 0.0324(8) Uani 1 1 d . . . . .
H4 H 0.554345 0.832394 0.461753 0.039 Uiso 1 1 calc R U . . .
C19 C 0.72392(12) 0.3814(2) 0.56534(16) 0.0282(7) Uani 1 1 d . . . . .
H19A H 0.699286 0.403291 0.520281 0.042 Uiso 1 1 calc R U . . .
H19B H 0.722837 0.307570 0.567924 0.042 Uiso 1 1 calc R U . . .
H19C H 0.754843 0.401592 0.580269 0.042 Uiso 1 1 calc R U . . .
C5 C 0.57454(13) 0.9781(3) 0.47326(19) 0.0375(9) Uani 1 1 d . . . . .
H5 H 0.548954 0.997477 0.429792 0.045 Uiso 1 1 calc R U . . .
C7 C 0.64406(14) 1.0196(3) 0.5791(2) 0.0400(9) Uani 1 1 d . . . . .
H7 H 0.667096 1.067831 0.609534 0.048 Uiso 1 1 calc R U . . .
C32 C 0.57403(13) 1.0972(3) 0.66377(17) 0.0384(9) Uani 1 1 d . . . . .
H32A H 0.546692 1.111018 0.660954 0.046 Uiso 1 1 calc R U . . .
H32B H 0.601180 1.137264 0.700153 0.046 Uiso 1 1 calc R U . . .
C27 C 0.41427(13) 1.0133(3) 0.32462(18) 0.0408(9) Uani 1 1 d . . . . .
H27A H 0.403247 1.032862 0.281433 0.049 Uiso 1 1 calc R U . . .
H27B H 0.388817 1.028241 0.325726 0.049 Uiso 1 1 calc R U . . .
C17 C 0.74900(12) 0.7762(3) 0.62200(19) 0.0360(8) Uani 1 1 d . . . . .
H17A H 0.734141 0.771887 0.576127 0.054 Uiso 1 1 calc R U . . .
H17B H 0.778350 0.815003 0.645798 0.054 Uiso 1 1 calc R U . . .
H17C H 0.727539 0.810078 0.625802 0.054 Uiso 1 1 calc R U . . .
C11 C 0.68158(12) 0.4761(3) 0.73960(16) 0.0314(8) Uani 1 1 d . . . . .
H11 H 0.709707 0.442634 0.774584 0.038 Uiso 1 1 calc R U . . .
C1 C 0.65012(12) 0.6949(3) 0.63034(17) 0.0304(8) Uani 1 1 d . . . . .
H1 H 0.677009 0.740986 0.662472 0.037 Uiso 1 1 calc R U . . .
C2 C 0.61392(12) 0.7400(2) 0.57165(17) 0.0298(5) Uani 1 1 d . . . . .
H2 H 0.581917 0.715360 0.552775 0.036 Uiso 1 1 calc R U . . .
C37 C 0.62694(14) 0.1672(3) 0.3852(2) 0.0437(10) Uani 1 1 d . . . . .
H37A H 0.597886 0.146191 0.341733 0.052 Uiso 1 1 calc R U . . .
H37B H 0.618047 0.213931 0.404250 0.052 Uiso 1 1 calc R U . . .
C35 C 0.71650(14) 0.0233(3) 0.53330(19) 0.0401(9) Uani 1 1 d . . . . .
H35A H 0.729296 -0.017903 0.517348 0.048 Uiso 1 1 calc R U . . .
H35B H 0.695205 -0.020022 0.534007 0.048 Uiso 1 1 calc R U . . .
C36 C 0.65174(13) 0.0757(3) 0.42817(18) 0.0338(8) Uani 1 1 d . . . . .
H36A H 0.629831 0.036861 0.429740 0.041 Uiso 1 1 calc R U . . .
H36B H 0.662203 0.031128 0.410307 0.041 Uiso 1 1 calc R U . . .
C6 C 0.60791(14) 1.0488(3) 0.5163(2) 0.0368(9) Uani 1 1 d . . . . .
H6 H 0.605949 1.116395 0.502701 0.044 Uiso 1 1 calc R U . . .
C25 C 0.50940(12) 0.6383(4) 0.34693(18) 0.0585(14) Uani 1 1 d . . . . .
H25A H 0.513343 0.709213 0.360341 0.088 Uiso 1 1 calc R U . . .
H25B H 0.478750 0.613513 0.330956 0.088 Uiso 1 1 calc R U . . .
H25C H 0.510945 0.633180 0.312289 0.088 Uiso 1 1 calc R U . . .
C28 C 0.44771(13) 1.1762(3) 0.36600(18) 0.0356(8) Uani 1 1 d . . . . .
H28A H 0.422886 1.194841 0.367768 0.043 Uiso 1 1 calc R U . . .
H28B H 0.437218 1.197314 0.323321 0.043 Uiso 1 1 calc R U . . .
C23 C 0.69461(13) 0.6195(3) 0.46882(18) 0.0430(10) Uani 1 1 d . . . . .
H23A H 0.713356 0.619886 0.515976 0.064 Uiso 1 1 calc R U . . .
H23B H 0.708912 0.665342 0.457474 0.064 Uiso 1 1 calc R U . . .
H23C H 0.693739 0.550645 0.454514 0.064 Uiso 1 1 calc R U . . .
C34 C 0.75577(15) 0.0609(3) 0.5999(2) 0.0462(10) Uani 1 1 d . . . . .
H34A H 0.743014 0.104690 0.614956 0.055 Uiso 1 1 calc R U . . .
H34B H 0.772013 0.002816 0.630150 0.055 Uiso 1 1 calc R U . . .
C26 C 0.55552(19) 0.4313(3) 0.3867(2) 0.0636(14) Uani 1 1 d . . . . .
H26A H 0.560734 0.438413 0.355782 0.095 Uiso 1 1 calc R U . . .
H26B H 0.524501 0.400895 0.364706 0.095 Uiso 1 1 calc R U . . .
H26C H 0.580019 0.387770 0.422746 0.095 Uiso 1 1 calc R U . . .
C22 C 0.60114(16) 0.6235(4) 0.3417(2) 0.0634(14) Uani 1 1 d . . . . .
H22A H 0.602415 0.549622 0.339377 0.095 Uiso 1 1 calc R U . . .
H22B H 0.615969 0.655194 0.326213 0.095 Uiso 1 1 calc R U . . .
H22C H 0.568188 0.645273 0.314408 0.095 Uiso 1 1 calc R U . . .
C21 C 0.63243(18) 0.8031(3) 0.4274(2) 0.0549(12) Uani 1 1 d . . . . .
H21A H 0.599770 0.826899 0.395921 0.082 Uiso 1 1 calc R U . . .
H21B H 0.650370 0.828716 0.415178 0.082 Uiso 1 1 calc R U . . .
H21C H 0.646658 0.828021 0.470747 0.082 Uiso 1 1 calc R U . . .
C33 C 0.82752(15) 0.1498(3) 0.6633(2) 0.0562(12) Uani 1 1 d . . . . .
H33A H 0.841995 0.091724 0.693688 0.067 Uiso 1 1 calc R U . . .
H33B H 0.817301 0.200114 0.678957 0.067 Uiso 1 1 calc R U . . .
C38 C 0.63735(15) 0.3033(3) 0.3398(2) 0.0581(13) Uani 1 1 d . . . . .
H38A H 0.628540 0.352442 0.357943 0.070 Uiso 1 1 calc R U . . .
H38B H 0.608478 0.284183 0.295681 0.070 Uiso 1 1 calc R U . . .
O7 O 0.500000 0.0716(3) 0.250000 0.0666(13) Uani 1 2 d S T P . .
C39 C 0.500000 0.2483(5) 0.250000 0.079(2) Uani 1 2 d S T P . .
H39A H 0.478015 0.244874 0.202471 0.118 Uiso 0.5 1 calc R U P A -1
H39B H 0.532183 0.256967 0.266400 0.118 Uiso 0.5 1 calc R U P A -1
H39C H 0.491731 0.305807 0.263726 0.118 Uiso 0.5 1 calc R U P A -1
C40 C 0.4969(3) 0.1475(7) 0.2779(4) 0.055(2) Uani 0.5 1 d . . P B -1
H40A H 0.522926 0.144575 0.325504 0.066 Uiso 0.5 1 calc R U P B -1
H40B H 0.466618 0.144575 0.268839 0.066 Uiso 0.5 1 calc R U P B -1
C42 C 0.4831(5) -0.1038(9) 0.2563(7) 0.100(4) Uani 0.5 1 d . . P B -1
H42A H 0.450243 -0.094266 0.237153 0.149 Uiso 0.5 1 calc R U P B -1
H42B H 0.503867 -0.095755 0.303513 0.149 Uiso 0.5 1 calc R U P B -1
H42C H 0.486948 -0.171963 0.246003 0.149 Uiso 0.5 1 calc R U P B -1
C41 C 0.4954(5) -0.0275(8) 0.2294(6) 0.073(3) Uani 0.5 1 d . . P B -1
H41A H 0.525431 -0.048049 0.240727 0.087 Uiso 0.5 1 calc R U P B -1
H41B H 0.470770 -0.029004 0.181443 0.087 Uiso 0.5 1 calc R U P B -1


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N2 1.990(2) . ?
Fe1 N1 1.995(2) . ?
Fe1 C1 2.109(3) . ?
Fe1 C2 2.112(3) . ?
K2 O5 2.788(2) 7_656 ?
K2 O5 2.788(2) . ?
K2 O6 2.836(3) . ?
K2 O6 2.836(3) 7_656 ?
K2 O4 2.733(2) . ?
K2 O4 2.733(2) 7_656 ?
K1 O3 2.763(2) . ?
K1 O3 2.763(2) 5_676 ?
K1 O2 2.812(2) . ?
K1 O2 2.812(2) 5_676 ?
K1 O1 2.804(2) . ?
K1 O1 2.804(2) 5_676 ?
K1 C4 3.432(3) . ?
K1 C4 3.432(3) 5_676 ?
K1 C5 3.314(3) . ?
K1 C5 3.314(3) 5_676 ?
Si2 N1 1.706(2) . ?
Si2 C18 1.884(3) . ?
Si2 C20 1.876(3) . ?
Si2 C19 1.877(3) . ?
Si1 N1 1.696(2) . ?
Si1 C16 1.885(3) . ?
Si1 C15 1.881(3) . ?
Si1 C17 1.880(4) . ?
Si3 N2 1.720(3) . ?
Si3 C23 1.866(4) . ?
Si3 C22 1.875(4) . ?
Si3 C21 1.859(4) . ?
Si4 N2 1.695(2) . ?
Si4 C24 1.882(3) . ?
Si4 C25 1.891(4) . ?
Si4 C26 1.874(4) . ?
O3 C31 1.419(4) . ?
O3 C32 1.419(4) . ?
O2 C29 1.413(4) . ?
O2 C30 1.432(4) . ?
O1 C27 1.424(4) . ?
O1 C28 1.434(4) . ?
O5 C35 1.423(4) . ?
O5 C36 1.409(4) . ?
O6 C37 1.415(4) . ?
O6 C38 1.420(4) . ?
O4 C34 1.417(4) . ?
O4 C33 1.416(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C14 H14 0.9500 . ?
C14 C9 1.409(5) . ?
C14 C13 1.390(5) . ?
C9 C10 1.383(5) . ?
C9 C1 1.485(5) . ?
C8 H8 0.9500 . ?
C8 C3 1.396(5) . ?
C8 C7 1.381(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C30 1.485(5) . ?
C3 C4 1.389(5) . ?
C3 C2 1.489(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C28 1.493(5) . ?
C13 H13 0.9500 . ?
C13 C12 1.378(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C12 H12 0.9500 . ?
C12 C11 1.373(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C10 H10 0.9500 . ?
C10 C11 1.365(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C4 H4 0.9500 . ?
C4 C5 1.375(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C5 H5 0.9500 . ?
C5 C6 1.376(5) . ?
C7 H7 0.9500 . ?
C7 C6 1.371(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C27 1.497(5) 5_676 ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C11 H11 0.9500 . ?
C1 H1 1.0000 . ?
C1 C2 1.384(5) . ?
C2 H2 1.0000 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C36 1.506(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C34 1.488(6) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C6 H6 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C38 1.501(6) 7_656 ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
O7 C40 1.305(9) . ?
O7 C41 1.389(10) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C39 C40 1.571(10) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C42 C41 1.481(14) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Fe1 N1 115.64(10) . . ?
N2 Fe1 C1 145.21(12) . . ?
N2 Fe1 C2 108.76(12) . . ?
N1 Fe1 C1 98.51(12) . . ?
N1 Fe1 C2 135.48(12) . . ?
C1 Fe1 C2 38.28(13) . . ?
O5 K2 O5 180.0 . 7_656 ?
O5 K2 O6 120.30(7) . 7_656 ?
O5 K2 O6 59.70(7) . . ?
O5 K2 O6 120.30(7) 7_656 . ?
O5 K2 O6 59.70(7) 7_656 7_656 ?
O6 K2 O6 180.0 7_656 . ?
O4 K2 O5 61.55(7) . . ?
O4 K2 O5 118.45(7) 7_656 . ?
O4 K2 O5 61.56(7) 7_656 7_656 ?
O4 K2 O5 118.45(7) . 7_656 ?
O4 K2 O6 119.93(7) . . ?
O4 K2 O6 60.07(7) 7_656 . ?
O4 K2 O6 60.07(7) . 7_656 ?
O4 K2 O6 119.93(7) 7_656 7_656 ?
O4 K2 O4 180.0 . 7_656 ?
O3 K1 O3 180.0 5_676 . ?
O3 K1 O2 60.39(7) 5_676 5_676 ?
O3 K1 O2 119.61(7) 5_676 . ?
O3 K1 O2 60.39(7) . . ?
O3 K1 O2 119.61(7) . 5_676 ?
O3 K1 O1 60.60(7) . 5_676 ?
O3 K1 O1 60.60(7) 5_676 . ?
O3 K1 O1 119.40(7) . . ?
O3 K1 O1 119.40(7) 5_676 5_676 ?
O3 K1 C4 81.53(8) 5_676 . ?
O3 K1 C4 98.47(8) . . ?
O3 K1 C4 98.47(8) 5_676 5_676 ?
O3 K1 C4 81.53(8) . 5_676 ?
O3 K1 C5 89.99(9) . . ?
O3 K1 C5 89.99(9) 5_676 5_676 ?
O3 K1 C5 90.01(9) 5_676 . ?
O3 K1 C5 90.01(9) . 5_676 ?
O2 K1 O2 180.0 5_676 . ?
O2 K1 C4 73.83(7) . 5_676 ?
O2 K1 C4 106.17(7) . . ?
O2 K1 C4 106.17(7) 5_676 5_676 ?
O2 K1 C4 73.83(7) 5_676 . ?
O2 K1 C5 97.03(8) . 5_676 ?
O2 K1 C5 82.97(8) . . ?
O2 K1 C5 97.03(8) 5_676 . ?
O2 K1 C5 82.97(8) 5_676 5_676 ?
O1 K1 O2 119.58(7) . 5_676 ?
O1 K1 O2 119.57(7) 5_676 . ?
O1 K1 O2 60.42(7) . . ?
O1 K1 O2 60.43(7) 5_676 5_676 ?
O1 K1 O1 180.0 . 5_676 ?
O1 K1 C4 93.95(7) . 5_676 ?
O1 K1 C4 86.05(7) . . ?
O1 K1 C4 93.95(7) 5_676 . ?
O1 K1 C4 86.05(7) 5_676 5_676 ?
O1 K1 C5 71.21(8) 5_676 5_676 ?
O1 K1 C5 108.79(8) . 5_676 ?
O1 K1 C5 108.79(8) 5_676 . ?
O1 K1 C5 71.21(8) . . ?
C4 K1 C4 180.0 5_676 . ?
C5 K1 C4 156.57(9) . 5_676 ?
C5 K1 C4 156.57(9) 5_676 . ?
C5 K1 C4 23.43(8) . . ?
C5 K1 C4 23.43(8) 5_676 5_676 ?
C5 K1 C5 180.0 5_676 . ?
N1 Si2 C18 113.28(14) . . ?
N1 Si2 C20 113.73(13) . . ?
N1 Si2 C19 113.25(13) . . ?
C20 Si2 C18 106.56(15) . . ?
C20 Si2 C19 104.00(15) . . ?
C19 Si2 C18 105.17(15) . . ?
N1 Si1 C16 112.68(13) . . ?
N1 Si1 C15 114.90(14) . . ?
N1 Si1 C17 111.94(14) . . ?
C15 Si1 C16 106.03(15) . . ?
C17 Si1 C16 104.82(16) . . ?
C17 Si1 C15 105.67(17) . . ?
N2 Si3 C23 113.17(15) . . ?
N2 Si3 C22 116.00(16) . . ?
N2 Si3 C21 111.01(15) . . ?
C23 Si3 C22 101.7(2) . . ?
C21 Si3 C23 108.5(2) . . ?
C21 Si3 C22 105.7(2) . . ?
N2 Si4 C24 113.41(13) . . ?
N2 Si4 C25 113.20(16) . . ?
N2 Si4 C26 113.20(18) . . ?
C24 Si4 C25 104.75(16) . . ?
C26 Si4 C24 104.32(17) . . ?
C26 Si4 C25 107.2(2) . . ?
C31 O3 K1 116.6(2) . . ?
C31 O3 C32 111.9(3) . . ?
C32 O3 K1 115.57(19) . . ?
C29 O2 K1 114.09(19) . . ?
C29 O2 C30 112.2(3) . . ?
C30 O2 K1 113.83(18) . . ?
C27 O1 K1 113.6(2) . . ?
C27 O1 C28 112.1(3) . . ?
C28 O1 K1 114.0(2) . . ?
C35 O5 K2 112.2(2) . . ?
C36 O5 K2 116.42(19) . . ?
C36 O5 C35 111.6(3) . . ?
Si3 N2 Fe1 116.76(13) . . ?
Si4 N2 Fe1 120.86(13) . . ?
Si4 N2 Si3 122.12(15) . . ?
Si2 N1 Fe1 116.87(13) . . ?
Si1 N1 Fe1 118.63(13) . . ?
Si1 N1 Si2 124.50(14) . . ?
C37 O6 K2 114.7(2) . . ?
C37 O6 C38 111.9(3) . . ?
C38 O6 K2 113.6(2) . . ?
C34 O4 K2 115.9(2) . . ?
C33 O4 K2 117.6(2) . . ?
C33 O4 C34 112.1(3) . . ?
Si1 C16 H16A 109.5 . . ?
Si1 C16 H16B 109.5 . . ?
Si1 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C9 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C13 C14 C9 120.9(3) . . ?
C14 C9 C1 124.5(3) . . ?
C10 C9 C14 117.1(3) . . ?
C10 C9 C1 118.4(3) . . ?
C3 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
C7 C8 C3 121.7(3) . . ?
O3 C31 H31A 109.8 . . ?
O3 C31 H31B 109.8 . . ?
O3 C31 C30 109.5(3) . . ?
H31A C31 H31B 108.2 . . ?
C30 C31 H31A 109.8 . . ?
C30 C31 H31B 109.8 . . ?
C8 C3 C2 126.0(3) . . ?
C4 C3 C8 116.3(3) . . ?
C4 C3 C2 117.7(3) . . ?
O2 C29 H29A 109.9 . . ?
O2 C29 H29B 109.9 . . ?
O2 C29 C28 109.0(3) . . ?
H29A C29 H29B 108.3 . . ?
C28 C29 H29A 109.9 . . ?
C28 C29 H29B 109.9 . . ?
C14 C13 H13 120.1 . . ?
C12 C13 C14 119.9(3) . . ?
C12 C13 H13 120.1 . . ?
Si4 C24 H24A 109.5 . . ?
Si4 C24 H24B 109.5 . . ?
Si4 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C13 C12 H12 120.3 . . ?
C11 C12 C13 119.3(3) . . ?
C11 C12 H12 120.3 . . ?
O2 C30 C31 109.0(3) . . ?
O2 C30 H30A 109.9 . . ?
O2 C30 H30B 109.9 . . ?
C31 C30 H30A 109.9 . . ?
C31 C30 H30B 109.9 . . ?
H30A C30 H30B 108.3 . . ?
C9 C10 H10 119.1 . . ?
C11 C10 C9 121.7(3) . . ?
C11 C10 H10 119.1 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si2 C20 H20A 109.5 . . ?
Si2 C20 H20B 109.5 . . ?
Si2 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
K1 C4 H4 91.3 . . ?
C3 C4 K1 105.2(2) . . ?
C3 C4 H4 119.0 . . ?
C5 C4 K1 73.5(2) . . ?
C5 C4 C3 122.0(3) . . ?
C5 C4 H4 119.0 . . ?
Si2 C19 H19A 109.5 . . ?
Si2 C19 H19B 109.5 . . ?
Si2 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
K1 C5 H5 86.4 . . ?
C4 C5 K1 83.1(2) . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.7(3) . . ?
C6 C5 K1 100.5(2) . . ?
C6 C5 H5 119.6 . . ?
C8 C7 H7 119.7 . . ?
C6 C7 C8 120.6(4) . . ?
C6 C7 H7 119.7 . . ?
O3 C32 H32A 110.0 . . ?
O3 C32 H32B 110.0 . . ?
O3 C32 C27 108.6(3) . 5_676 ?
H32A C32 H32B 108.4 . . ?
C27 C32 H32A 110.0 5_676 . ?
C27 C32 H32B 110.0 5_676 . ?
O1 C27 C32 108.4(3) . 5_676 ?
O1 C27 H27A 110.0 . . ?
O1 C27 H27B 110.0 . . ?
C32 C27 H27A 110.0 5_676 . ?
C32 C27 H27B 110.0 5_676 . ?
H27A C27 H27B 108.4 . . ?
Si1 C17 H17A 109.5 . . ?
Si1 C17 H17B 109.5 . . ?
Si1 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C12 C11 H11 119.5 . . ?
C10 C11 C12 121.1(3) . . ?
C10 C11 H11 119.5 . . ?
Fe1 C1 H1 114.6 . . ?
C9 C1 Fe1 108.5(2) . . ?
C9 C1 H1 114.6 . . ?
C2 C1 Fe1 70.95(19) . . ?
C2 C1 C9 124.9(3) . . ?
C2 C1 H1 114.6 . . ?
Fe1 C2 H2 113.4 . . ?
C3 C2 Fe1 114.9(2) . . ?
C3 C2 H2 113.4 . . ?
C1 C2 Fe1 70.77(19) . . ?
C1 C2 C3 124.0(3) . . ?
C1 C2 H2 113.4 . . ?
O6 C37 H37A 110.1 . . ?
O6 C37 H37B 110.1 . . ?
O6 C37 C36 108.1(3) . . ?
H37A C37 H37B 108.4 . . ?
C36 C37 H37A 110.1 . . ?
C36 C37 H37B 110.1 . . ?
O5 C35 H35A 109.8 . . ?
O5 C35 H35B 109.8 . . ?
O5 C35 C34 109.3(3) . . ?
H35A C35 H35B 108.3 . . ?
C34 C35 H35A 109.8 . . ?
C34 C35 H35B 109.8 . . ?
O5 C36 C37 109.4(3) . . ?
O5 C36 H36A 109.8 . . ?
O5 C36 H36B 109.8 . . ?
C37 C36 H36A 109.8 . . ?
C37 C36 H36B 109.8 . . ?
H36A C36 H36B 108.2 . . ?
C5 C6 H6 120.7 . . ?
C7 C6 C5 118.7(3) . . ?
C7 C6 H6 120.7 . . ?
Si4 C25 H25A 109.5 . . ?
Si4 C25 H25B 109.5 . . ?
Si4 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O1 C28 C29 108.2(3) . . ?
O1 C28 H28A 110.1 . . ?
O1 C28 H28B 110.1 . . ?
C29 C28 H28A 110.1 . . ?
C29 C28 H28B 110.1 . . ?
H28A C28 H28B 108.4 . . ?
Si3 C23 H23A 109.5 . . ?
Si3 C23 H23B 109.5 . . ?
Si3 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O4 C34 C35 110.1(3) . . ?
O4 C34 H34A 109.6 . . ?
O4 C34 H34B 109.6 . . ?
C35 C34 H34A 109.6 . . ?
C35 C34 H34B 109.6 . . ?
H34A C34 H34B 108.2 . . ?
Si4 C26 H26A 109.5 . . ?
Si4 C26 H26B 109.5 . . ?
Si4 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si3 C22 H22A 109.5 . . ?
Si3 C22 H22B 109.5 . . ?
Si3 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si3 C21 H21A 109.5 . . ?
Si3 C21 H21B 109.5 . . ?
Si3 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O4 C33 H33A 110.0 . . ?
O4 C33 H33B 110.0 . . ?
O4 C33 C38 108.3(4) . 7_656 ?
H33A C33 H33B 108.4 . . ?
C38 C33 H33A 110.0 7_656 . ?
C38 C33 H33B 110.0 7_656 . ?
O6 C38 C33 108.5(3) . 7_656 ?
O6 C38 H38A 110.0 . . ?
O6 C38 H38B 110.0 . . ?
C33 C38 H38A 110.0 7_656 . ?
C33 C38 H38B 110.0 7_656 . ?
H38A C38 H38B 108.4 . . ?
C40 O7 C41 157.2(6) . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
O7 C40 C39 108.0(6) . . ?
O7 C40 H40A 110.1 . . ?
O7 C40 H40B 110.1 . . ?
C39 C40 H40A 110.1 . . ?
C39 C40 H40B 110.1 . . ?
H40A C40 H40B 108.4 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
O7 C41 C42 116.1(8) . . ?
O7 C41 H41A 108.3 . . ?
O7 C41 H41B 108.3 . . ?
C42 C41 H41A 108.3 . . ?
C42 C41 H41B 108.3 . . ?
H41A C41 H41B 107.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 C1 C2 C3 -107.6(3) . . . . ?
K2 O5 C35 C34 50.6(3) . . . . ?
K2 O5 C36 C37 -47.7(3) . . . . ?
K2 O6 C37 C36 -49.0(4) . . . . ?
K2 O6 C38 C33 48.3(5) . . . 7_656 ?
K2 O4 C34 C35 44.1(4) . . . . ?
K2 O4 C33 C38 -48.7(4) . . . 7_656 ?
K1 O3 C31 C30 -46.2(3) . . . . ?
K1 O3 C32 C27 48.6(3) . . . 5_676 ?
K1 O2 C29 C28 49.9(3) . . . . ?
K1 O2 C30 C31 -49.1(3) . . . . ?
K1 O1 C27 C32 -50.0(3) . . . 5_676 ?
K1 O1 C28 C29 49.9(3) . . . . ?
K1 C4 C5 C6 98.1(3) . . . . ?
K1 C5 C6 C7 86.9(3) . . . . ?
O3 C31 C30 O2 63.3(3) . . . . ?
O2 C29 C28 O1 -67.0(4) . . . . ?
O5 C35 C34 O4 -63.9(4) . . . . ?
O6 C37 C36 O5 64.1(4) . . . . ?
C16 Si1 N1 Fe1 -136.30(15) . . . . ?
C16 Si1 N1 Si2 43.3(2) . . . . ?
C14 C9 C10 C11 1.4(5) . . . . ?
C14 C9 C1 Fe1 -90.9(3) . . . . ?
C14 C9 C1 C2 -11.6(5) . . . . ?
C14 C13 C12 C11 -0.4(5) . . . . ?
C9 C14 C13 C12 0.3(5) . . . . ?
C9 C10 C11 C12 -1.5(5) . . . . ?
C9 C1 C2 Fe1 -99.7(3) . . . . ?
C9 C1 C2 C3 152.7(3) . . . . ?
C8 C3 C4 K1 -78.9(3) . . . . ?
C8 C3 C4 C5 0.9(5) . . . . ?
C8 C3 C2 Fe1 -91.8(4) . . . . ?
C8 C3 C2 C1 -9.0(5) . . . . ?
C8 C7 C6 C5 1.0(5) . . . . ?
C31 O3 C32 C27 -174.7(3) . . . 5_676 ?
C3 C8 C7 C6 0.2(5) . . . . ?
C3 C4 C5 K1 -97.9(3) . . . . ?
C3 C4 C5 C6 0.2(5) . . . . ?
C29 O2 C30 C31 179.5(3) . . . . ?
C13 C14 C9 C10 -0.7(5) . . . . ?
C13 C14 C9 C1 178.4(3) . . . . ?
C13 C12 C11 C10 1.0(5) . . . . ?
C24 Si4 N2 Fe1 5.0(2) . . . . ?
C24 Si4 N2 Si3 -169.03(16) . . . . ?
C30 O2 C29 C28 -178.8(3) . . . . ?
C10 C9 C1 Fe1 88.3(3) . . . . ?
C10 C9 C1 C2 167.5(3) . . . . ?
C15 Si1 N1 Fe1 102.10(18) . . . . ?
C15 Si1 N1 Si2 -78.3(2) . . . . ?
C18 Si2 N1 Fe1 -140.86(15) . . . . ?
C18 Si2 N1 Si1 39.5(2) . . . . ?
C20 Si2 N1 Fe1 -18.99(19) . . . . ?
C20 Si2 N1 Si1 161.41(17) . . . . ?
C4 C3 C2 Fe1 90.9(3) . . . . ?
C4 C3 C2 C1 173.7(3) . . . . ?
C4 C5 C6 C7 -1.2(5) . . . . ?
C19 Si2 N1 Fe1 99.47(17) . . . . ?
C19 Si2 N1 Si1 -80.1(2) . . . . ?
C7 C8 C3 C4 -1.1(5) . . . . ?
C7 C8 C3 C2 -178.5(3) . . . . ?
C32 O3 C31 C30 177.6(3) . . . . ?
C27 O1 C28 C29 -179.3(3) . . . . ?
C17 Si1 N1 Fe1 -18.4(2) . . . . ?
C17 Si1 N1 Si2 161.15(18) . . . . ?
C1 C9 C10 C11 -177.8(3) . . . . ?
C2 C3 C4 K1 98.7(3) . . . . ?
C2 C3 C4 C5 178.5(3) . . . . ?
C37 O6 C38 C33 -179.8(4) . . . 7_656 ?
C35 O5 C36 C37 -178.3(3) . . . . ?
C36 O5 C35 C34 -176.7(3) . . . . ?
C25 Si4 N2 Fe1 124.2(2) . . . . ?
C25 Si4 N2 Si3 -49.9(2) . . . . ?
C28 O1 C27 C32 178.9(3) . . . 5_676 ?
C23 Si3 N2 Fe1 54.7(2) . . . . ?
C23 Si3 N2 Si4 -131.1(2) . . . . ?
C34 O4 C33 C38 173.2(3) . . . 7_656 ?
C26 Si4 N2 Fe1 -113.6(2) . . . . ?
C26 Si4 N2 Si3 72.4(2) . . . . ?
C22 Si3 N2 Fe1 171.7(2) . . . . ?
C22 Si3 N2 Si4 -14.1(3) . . . . ?
C21 Si3 N2 Fe1 -67.6(2) . . . . ?
C21 Si3 N2 Si4 106.6(2) . . . . ?
C33 O4 C34 C35 -177.2(3) . . . . ?
C38 O6 C37 C36 179.7(3) . . . . ?
C40 O7 C41 C42 -11(3) . . . . ?
C41 O7 C40 C39 -160.7(16) . . . . ?

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2178650'
loop_
_audit_author_name
_audit_author_address
'Gregoire Sieg'
;Philipps Universitaet Marburg
Germany
;
_audit_update_record             
;
2022-06-13 deposited with the CCDC.	2022-11-09 downloaded from the CCDC.
;
_audit_creation_date             2022-06-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C36 H108 Fe2 N6 Si12, C24 H48 K2 O12, C14 H12, 0.5(C24 H48 O12), 0.5(C24 H46 K2 O12)'
_chemical_formula_sum            'C98 H213 Fe2 K3 N6 O24 Si12'
_chemical_formula_weight         2425.81
_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                   16.0976(10)
_cell_length_b                   15.8981(8)
_cell_length_c                   26.7651(15)
_cell_angle_alpha                90
_cell_angle_beta                 93.037(2)
_cell_angle_gamma                90
_cell_volume                     6840.1(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9874
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      29.98
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   0.955
_shelx_estimated_absorpt_T_min   0.872
_exptl_absorpt_coefficient_mu    0.468
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6618
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1501 before and 0.0584 after correction. The Ratio of minimum to maximum transmission is 0.8865. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2624
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            182148
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.065
_diffrn_reflns_theta_min         1.930
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15332
_reflns_number_total             20029
_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       'Bruker BIS V6.2.14/2020-04-30'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL n/a (Sheldrick, 2008)'
_computing_structure_solution    'XT n/a (Sheldrick, 2015)'
_refine_diff_density_max         0.668
_refine_diff_density_min         -0.849
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     889
_refine_ls_number_reflns         20029
_refine_ls_number_restraints     149
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0441
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0498P)²+5.5297P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1176
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 O3-C2 \\sim O3-C1 \\sim O4-C29 \\sim O4-C5 \\sim O5-C6 \\sim O5-C7 \\sim
O6-C15 \\sim O6-C16
 with sigma of 0.02
 C1-C29 \\sim C5-C6 \\sim C7-C15 \\sim C16-O1
 with sigma of 0.02
 C2-C1 \\sim C29-C5 \\sim C6-C7 \\sim C15-C16
 with sigma of 0.04
 O3-C29 \\sim O4-C6 \\sim O5-C15 \\sim O6-O1 \\sim O4-C1 \\sim O5-C5 \\sim O6-C7
 with sigma of 0.04
2. Uiso/Uaniso restraints and constraints
O3 \\sim O4 \\sim O5 \\sim O6 \\sim C2 \\sim C1 \\sim C29 \\sim C5 \\sim C6
\\sim C7 \\sim C15 \\sim C16 \\sim O1 \\sim O2: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
C22 \\sim C31: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
C1: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C22) \\sim Ueq, Uanis(C31) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C31) \\sim Ueq, Uanis(C22) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C22) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 O3, O4, O5, O6, C2, C1, C29, C5, C6, C7, C15, C16, O1, O2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C22, C31
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: C00U(0.5) H00U(0.5) C00X(0.5) H00X(0.5) C00Y(0.5) H00Y(0.5)
 C00Z(0.5) C011(0.5) H011(0.5) C018(0.5) H018(0.5) C01V(0.5) H01V(0.5) C8(0.5)
 H8(0.5) C14(0.5) H14(0.5) C9(0.5) C10(0.5) H10(0.5) C11(0.5) H11(0.5) C12(0.5)
 H12(0.5) C13(0.5) H13(0.5) O3(0.5) O4(0.5) O5(0.5) O6(0.5) C2(0.5) H2A(0.5)
 H2B(0.5) C1(0.5) H1A(0.5) H1B(0.5) C29(0.5) H29A(0.5) H29B(0.5) C5(0.5)
 H5A(0.5) H5B(0.5) C6(0.5) H6A(0.5) H6B(0.5) C7(0.5) H7A(0.5) H7B(0.5) C15(0.5)
 H15A(0.5) H15B(0.5) C16(0.5) H16A(0.5) H16B(0.5) O1(0.5) O2(0.5) C17(0.5)
 H17A(0.5) H17B(0.5) C18(0.5) H18A(0.5) H18B(0.5) C3(0.5) H3A(0.5) H3B(0.5)
 C4(0.5) H4A(0.5) H4B(0.5) K1(0.5) O7(0.5) O8(0.5) O9(0.5) C21(0.5) H21A(0.5)
 H21B(0.5) O10(0.5) C19(0.5) H19A(0.5) H19B(0.5) C20(0.5) H20A(0.5) H20B(0.5)
 O18(0.5) C24(0.5) H24A(0.5) H24B(0.5) C25(0.5) H25A(0.5) H25B(0.5) C26(0.5)
 H26A(0.5) H26B(0.5) C27(0.5) H27(0.5) C28(0.5) H28A(0.5) H28B(0.5) C22(0.5)
 H22A(0.5) H22B(0.5) C23(0.5) H23A(0.5) H23B(0.5) C30(0.5) H30A(0.5) H30B(0.5)
 C31(0.5) H31A(0.5) H31B(0.5) O17(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C57(H57A,H57B), C58(H58A,H58B), C59(H59A,H59B), C60(H60A,H60B), C61(H61A,
 H61B), C62(H62A,H62B), C66(H66A,H66B), C67(H67A,H67B), C73(H73A,H73B),
 C74(H74A,H74B), C78(H78A,H78B), C80(H80A,H80B), C2(H2A,H2B), C1(H1A,H1B),
 C29(H29A,H29B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C15(H15A,H15B),
 C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C3(H3A,H3B), C4(H4A,H4B),
 C21(H21A,H21B), C19(H19A,H19B), C20(H20A,H20B), C24(H24A,H24B), C25(H25A,H25B),
  C26(H26A,H26B), C28(H28A,H28B), C22(H22A,H22B), C23(H23A,H23B), C30(H30A,
 H30B), C31(H31A,H31B)
5.b Aromatic/amide H refined with riding coordinates:
 C00U(H00U), C00X(H00X), C00Y(H00Y), C011(H011), C018(H018), C01V(H01V),
 C8(H8), C14(H14), C10(H10), C11(H11), C12(H12), C13(H13), C27(H27)
5.c Fitted hexagon refined as free rotating group:
 C14(C9,C10,C11,C12,C13)
5.d Idealised Me refined as rotating group:
 C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C54(H54A,H54B,
 H54C), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C), C63(H63A,H63B,H63C), C64(H64A,
 H64B,H64C), C65(H65A,H65B,H65C), C68(H68A,H68B,H68C), C69(H69A,H69B,H69C),
 C70(H70A,H70B,H70C), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C), C75(H75A,H75B,
 H75C), C76(H76A,H76B,H76C), C77(H77A,H77B,H77C), C79(H79A,H79B,H79C)
;
_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
Fe2 Fe 0.50781(2) 0.48870(2) 0.77415(2) 0.01632(5) Uani 1 1 d . . . . .
K3 K 0.47404(2) 0.16915(3) 0.55504(2) 0.02684(8) Uani 1 1 d . . . . .
Si7 Si 0.54959(3) 0.49147(3) 0.89103(2) 0.02060(9) Uani 1 1 d . . . . .
Si8 Si 0.45657(3) 0.42876(3) 0.66344(2) 0.02368(10) Uani 1 1 d . . . . .
Si9 Si 0.61554(3) 0.64916(3) 0.74660(2) 0.02929(11) Uani 1 1 d . . . . .
Si10 Si 0.62503(4) 0.35456(4) 0.83175(2) 0.03447(13) Uani 1 1 d . . . . .
Si11 Si 0.43515(4) 0.67367(4) 0.76250(2) 0.03683(14) Uani 1 1 d . . . . .
Si12 Si 0.36455(4) 0.35634(5) 0.74692(2) 0.04566(17) Uani 1 1 d . . . . .
O11 O 0.42731(8) 0.09857(9) 0.64591(5) 0.0327(3) Uani 1 1 d . . . . .
O12 O 0.59378(8) 0.13008(9) 0.62998(5) 0.0357(3) Uani 1 1 d . . . . .
O13 O 0.62428(9) 0.26865(10) 0.56768(5) 0.0362(3) Uani 1 1 d . . . . .
N4 N 0.52036(9) 0.61045(9) 0.75973(5) 0.0222(3) Uani 1 1 d . . . . .
O14 O 0.30691(8) 0.14230(9) 0.57283(5) 0.0316(3) Uani 1 1 d . . . . .
O15 O 0.34040(10) 0.26115(10) 0.49957(6) 0.0410(3) Uani 1 1 d . . . . .
N5 N 0.56013(9) 0.43861(9) 0.83615(5) 0.0216(3) Uani 1 1 d . . . . .
N6 N 0.44104(9) 0.41894(10) 0.72567(5) 0.0243(3) Uani 1 1 d . . . . .
O16 O 0.50777(12) 0.29993(13) 0.48870(6) 0.0573(5) Uani 1 1 d . . . . .
C51 C 0.44199(11) 0.53367(14) 0.89708(7) 0.0325(4) Uani 1 1 d . . . . .
H51A H 0.423761 0.562807 0.866143 0.049 Uiso 1 1 calc R U . . .
H51B H 0.442009 0.573190 0.925179 0.049 Uiso 1 1 calc R U . . .
H51C H 0.403885 0.487110 0.903072 0.049 Uiso 1 1 calc R U . . .
C52 C 0.62200(12) 0.58375(12) 0.89768(7) 0.0318(4) Uani 1 1 d . . . . .
H52A H 0.679639 0.564120 0.896993 0.048 Uiso 1 1 calc R U . . .
H52B H 0.613891 0.612259 0.929512 0.048 Uiso 1 1 calc R U . . .
H52C H 0.610289 0.623055 0.869989 0.048 Uiso 1 1 calc R U . . .
C53 C 0.56823(12) 0.44899(14) 0.65124(7) 0.0329(4) Uani 1 1 d . . . . .
H53A H 0.589338 0.495147 0.672608 0.049 Uiso 1 1 calc R U . . .
H53B H 0.572876 0.464295 0.616035 0.049 Uiso 1 1 calc R U . . .
H53C H 0.600946 0.398104 0.658703 0.049 Uiso 1 1 calc R U . . .
C54 C 0.57005(13) 0.42560(13) 0.94884(7) 0.0330(4) Uani 1 1 d . . . . .
H54A H 0.530736 0.378516 0.948541 0.050 Uiso 1 1 calc R U . . .
H54B H 0.563022 0.460219 0.978619 0.050 Uiso 1 1 calc R U . . .
H54C H 0.627034 0.403794 0.949453 0.050 Uiso 1 1 calc R U . . .
C55 C 0.69970(11) 0.57044(14) 0.76052(7) 0.0345(4) Uani 1 1 d . . . . .
H55A H 0.698831 0.553036 0.795616 0.052 Uiso 1 1 calc R U . . .
H55B H 0.753765 0.595702 0.754421 0.052 Uiso 1 1 calc R U . . .
H55C H 0.690684 0.521257 0.738833 0.052 Uiso 1 1 calc R U . . .
C56 C 0.64464(17) 0.74772(14) 0.78245(9) 0.0476(6) Uani 1 1 d . . . . .
H56A H 0.604968 0.792505 0.773115 0.071 Uiso 1 1 calc R U . . .
H56B H 0.700770 0.765281 0.774472 0.071 Uiso 1 1 calc R U . . .
H56C H 0.643331 0.736645 0.818420 0.071 Uiso 1 1 calc R U . . .
C57 C 0.27047(13) 0.20699(14) 0.49542(8) 0.0384(5) Uani 1 1 d . . . . .
H57A H 0.285313 0.153998 0.478623 0.046 Uiso 1 1 calc R U . . .
H57B H 0.224642 0.234216 0.475279 0.046 Uiso 1 1 calc R U . . .
C58 C 0.66202(12) 0.18573(14) 0.63881(9) 0.0393(5) Uani 1 1 d . . . . .
H58A H 0.708632 0.155759 0.656652 0.047 Uiso 1 1 calc R U . . .
H58B H 0.645334 0.233311 0.659935 0.047 Uiso 1 1 calc R U . . .
C59 C 0.34748(13) 0.05964(14) 0.64333(8) 0.0384(5) Uani 1 1 d . . . . .
H59A H 0.332396 0.042206 0.677183 0.046 Uiso 1 1 calc R U . . .
H59B H 0.348333 0.008954 0.621870 0.046 Uiso 1 1 calc R U . . .
C60 C 0.68886(12) 0.21772(16) 0.59011(9) 0.0435(5) Uani 1 1 d . . . . .
H60A H 0.740362 0.251312 0.595374 0.052 Uiso 1 1 calc R U . . .
H60B H 0.700612 0.169969 0.567817 0.052 Uiso 1 1 calc R U . . .
C61 C 0.49122(15) 0.04293(15) 0.66368(9) 0.0430(5) Uani 1 1 d . . . . .
H61A H 0.501754 0.000062 0.637946 0.052 Uiso 1 1 calc R U . . .
H61B H 0.474390 0.013734 0.694216 0.052 Uiso 1 1 calc R U . . .
C00U C 0.6602(5) 0.0382(6) 0.4931(3) 0.0296(15) Uani 0.5 1 d . . P A 1
H00U H 0.658089 0.003821 0.522077 0.036 Uiso 0.5 1 calc R U P A 1
C62 C 0.28540(13) 0.12103(14) 0.62205(8) 0.0383(5) Uani 1 1 d . . . . .
H62A H 0.229032 0.095992 0.621162 0.046 Uiso 1 1 calc R U . . .
H62B H 0.285307 0.172164 0.643160 0.046 Uiso 1 1 calc R U . . .
C63 C 0.73405(14) 0.37903(17) 0.85634(9) 0.0493(6) Uani 1 1 d . . . . .
H63A H 0.758318 0.421739 0.835096 0.074 Uiso 1 1 calc R U . . .
H63B H 0.767850 0.327776 0.856070 0.074 Uiso 1 1 calc R U . . .
H63C H 0.732764 0.400315 0.890652 0.074 Uiso 1 1 calc R U . . .
C00X C 0.6720(7) 0.1477(6) 0.4144(4) 0.0323(14) Uani 0.5 1 d . . P A 1
H00X H 0.674896 0.187210 0.387969 0.039 Uiso 0.5 1 calc R U P A 1
C00Y C 0.7450(6) 0.1171(7) 0.4372(4) 0.0301(17) Uani 0.5 1 d . . P A 1
H00Y H 0.797730 0.132425 0.425677 0.036 Uiso 0.5 1 calc R U P A 1
C00Z C 0.5838(4) 0.0615(5) 0.4680(2) 0.0228(11) Uani 0.5 1 d . . P A 1
C64 C 0.39456(17) 0.51605(18) 0.63263(8) 0.0520(6) Uani 1 1 d . . . . .
H64A H 0.335236 0.506667 0.637086 0.078 Uiso 1 1 calc R U . . .
H64B H 0.404542 0.517248 0.596834 0.078 Uiso 1 1 calc R U . . .
H64C H 0.411475 0.569858 0.647860 0.078 Uiso 1 1 calc R U . . .
C011 C 0.7379(5) 0.0624(7) 0.4780(4) 0.0313(15) Uani 0.5 1 d . . P A 1
H011 H 0.786744 0.041888 0.495447 0.038 Uiso 0.5 1 calc R U P A 1
C65 C 0.43608(17) 0.73755(15) 0.82162(8) 0.0485(6) Uani 1 1 d . . . . .
H65A H 0.449373 0.700983 0.850418 0.073 Uiso 1 1 calc R U . . .
H65B H 0.381221 0.763022 0.824973 0.073 Uiso 1 1 calc R U . . .
H65C H 0.478140 0.781948 0.820291 0.073 Uiso 1 1 calc R U . . .
C66 C 0.24370(12) 0.18888(16) 0.54677(9) 0.0427(5) Uani 1 1 d . . . . .
H66A H 0.233786 0.242210 0.564603 0.051 Uiso 1 1 calc R U . . .
H66B H 0.191234 0.156268 0.544861 0.051 Uiso 1 1 calc R U . . .
C67 C 0.56810(15) 0.09369(16) 0.67513(8) 0.0444(5) Uani 1 1 d . . . . .
H67A H 0.556587 0.138457 0.699523 0.053 Uiso 1 1 calc R U . . .
H67B H 0.612753 0.057195 0.689935 0.053 Uiso 1 1 calc R U . . .
C68 C 0.33665(13) 0.6111(2) 0.75989(9) 0.0567(8) Uani 1 1 d . . . . .
H68A H 0.332778 0.577954 0.728986 0.085 Uiso 1 1 calc R U . . .
H68B H 0.288942 0.649300 0.760542 0.085 Uiso 1 1 calc R U . . .
H68C H 0.336606 0.573239 0.788790 0.085 Uiso 1 1 calc R U . . .
C69 C 0.43110(15) 0.33109(14) 0.62574(8) 0.0408(5) Uani 1 1 d . . . . .
H69A H 0.464742 0.284023 0.639086 0.061 Uiso 1 1 calc R U . . .
H69B H 0.443351 0.340779 0.590723 0.061 Uiso 1 1 calc R U . . .
H69C H 0.371953 0.317690 0.627795 0.061 Uiso 1 1 calc R U . . .
C70 C 0.63334(17) 0.31915(16) 0.76540(8) 0.0504(6) Uani 1 1 d . . . . .
H70A H 0.577464 0.310610 0.749875 0.076 Uiso 1 1 calc R U . . .
H70B H 0.664452 0.266204 0.764888 0.076 Uiso 1 1 calc R U . . .
H70C H 0.662436 0.362132 0.746744 0.076 Uiso 1 1 calc R U . . .
C018 C 0.5951(4) 0.1222(5) 0.4291(3) 0.0267(12) Uani 0.5 1 d . . P A 1
H018 H 0.546914 0.146121 0.412673 0.032 Uiso 0.5 1 calc R U P A 1
C71 C 0.62528(18) 0.67860(17) 0.67896(8) 0.0513(6) Uani 1 1 d . . . . .
H71A H 0.608336 0.630874 0.657603 0.077 Uiso 1 1 calc R U . . .
H71B H 0.683197 0.693272 0.673399 0.077 Uiso 1 1 calc R U . . .
H71C H 0.589385 0.726963 0.670705 0.077 Uiso 1 1 calc R U . . .
C72 C 0.34433(16) 0.37513(19) 0.81433(9) 0.0549(7) Uani 1 1 d . . . . .
H72A H 0.395639 0.365763 0.834941 0.082 Uiso 1 1 calc R U . . .
H72B H 0.301227 0.336253 0.824685 0.082 Uiso 1 1 calc R U . . .
H72C H 0.325534 0.433188 0.818626 0.082 Uiso 1 1 calc R U . . .
C73 C 0.5775(2) 0.3535(2) 0.49960(10) 0.0740(11) Uani 1 1 d . . . . .
H73A H 0.562575 0.397720 0.523538 0.089 Uiso 1 1 calc R U . . .
H73B H 0.594339 0.381111 0.468563 0.089 Uiso 1 1 calc R U . . .
C74 C 0.64771(17) 0.3019(2) 0.52159(8) 0.0606(8) Uani 1 1 d . . . . .
H74A H 0.660580 0.255571 0.498508 0.073 Uiso 1 1 calc R U . . .
H74B H 0.698047 0.337213 0.526902 0.073 Uiso 1 1 calc R U . . .
C75 C 0.5910(2) 0.25816(15) 0.86610(10) 0.0614(8) Uani 1 1 d . . . . .
H75A H 0.593757 0.269378 0.902158 0.092 Uiso 1 1 calc R U . . .
H75B H 0.627782 0.211020 0.859017 0.092 Uiso 1 1 calc R U . . .
H75C H 0.533713 0.243929 0.855011 0.092 Uiso 1 1 calc R U . . .
C76 C 0.4263(2) 0.7527(2) 0.70970(10) 0.0786(11) Uani 1 1 d . . . . .
H76A H 0.473359 0.791723 0.712634 0.118 Uiso 1 1 calc R U . . .
H76B H 0.374147 0.784128 0.711505 0.118 Uiso 1 1 calc R U . . .
H76C H 0.426643 0.723103 0.677582 0.118 Uiso 1 1 calc R U . . .
C77 C 0.3911(2) 0.24154(19) 0.74353(11) 0.0761(11) Uani 1 1 d . . . . .
H77A H 0.406479 0.227646 0.709567 0.114 Uiso 1 1 calc R U . . .
H77B H 0.342704 0.207947 0.751931 0.114 Uiso 1 1 calc R U . . .
H77C H 0.437837 0.229115 0.767308 0.114 Uiso 1 1 calc R U . . .
C78 C 0.3721(2) 0.2792(2) 0.45233(9) 0.0718(10) Uani 1 1 d . . . . .
H78A H 0.327998 0.303756 0.429647 0.086 Uiso 1 1 calc R U . . .
H78B H 0.392529 0.227038 0.436894 0.086 Uiso 1 1 calc R U . . .
C79 C 0.26209(16) 0.3741(3) 0.71155(11) 0.0857(13) Uani 1 1 d . . . . .
H79A H 0.243984 0.432201 0.716451 0.129 Uiso 1 1 calc R U . . .
H79B H 0.220466 0.335371 0.723918 0.129 Uiso 1 1 calc R U . . .
H79C H 0.268370 0.363869 0.675838 0.129 Uiso 1 1 calc R U . . .
C80 C 0.4426(2) 0.3410(3) 0.46102(11) 0.0915(14) Uani 1 1 d . . . . .
H80A H 0.462184 0.360692 0.428595 0.110 Uiso 1 1 calc R U . . .
H80B H 0.423416 0.390381 0.479775 0.110 Uiso 1 1 calc R U . . .
C01V C 0.5076(2) 0.02924(19) 0.48084(12) 0.0179(6) Uani 0.5 1 d . . P A 1
H01V H 0.460078 0.048734 0.461647 0.021 Uiso 0.5 1 calc R U P A 1
C8 C 0.4590(3) -0.0011(3) 0.49325(17) 0.0376(9) Uani 0.5 1 d . . P B 2
H8 H 0.440514 0.031995 0.465276 0.045 Uiso 0.5 1 calc R U P B 2
C14 C 0.5869(3) 0.1063(4) 0.4423(3) 0.0369(18) Uani 0.5 1 d G . P C 2
H14 H 0.530718 0.116316 0.431259 0.044 Uiso 0.5 1 calc R U P C 2
C9 C 0.6050(3) 0.0509(4) 0.4816(2) 0.0276(13) Uani 0.5 1 d G . P C 2
C10 C 0.6871(4) 0.0362(5) 0.4978(3) 0.0333(18) Uani 0.5 1 d G . P C 2
H10 H 0.699488 -0.001604 0.524672 0.040 Uiso 0.5 1 calc R U P C 2
C11 C 0.7513(3) 0.0769(7) 0.4747(4) 0.042(3) Uani 0.5 1 d G . P C 2
H11 H 0.807422 0.066827 0.485813 0.050 Uiso 0.5 1 calc R U P C 2
C12 C 0.7332(4) 0.1322(6) 0.4355(4) 0.041(3) Uani 0.5 1 d G . P C 2
H12 H 0.777005 0.160002 0.419677 0.050 Uiso 0.5 1 calc R U P C 2
C13 C 0.6510(5) 0.1469(6) 0.4192(3) 0.042(3) Uani 0.5 1 d G . P C 2
H13 H 0.638654 0.184748 0.392400 0.050 Uiso 0.5 1 calc R U P C 2
O3 O 0.5807(3) -0.0254(3) 0.85483(14) 0.0503(9) Uani 0.5 1 d D U P D 2
O4 O 0.6811(3) 0.0046(2) 0.9196(2) 0.0733(15) Uani 0.5 1 d D U P E 1
O5 O 0.6514(2) 0.1016(2) 1.00482(17) 0.0620(11) Uani 0.5 1 d D U P E 1
O6 O 0.48832(19) 0.15384(18) 1.01864(11) 0.0383(6) Uani 0.5 1 d D U P E 1
C2 C 0.5358(6) 0.0081(7) 0.8133(3) 0.060(2) Uani 0.5 1 d D U P D 2
H2A H 0.537295 -0.030763 0.784462 0.072 Uiso 0.5 1 calc R U P D 2
H2B H 0.559949 0.062707 0.803652 0.072 Uiso 0.5 1 calc R U P D 2
C1 C 0.6310(6) -0.0395(4) 0.8362(3) 0.076(2) Uani 0.5 1 d D U P E 1
H1A H 0.647068 -0.046172 0.801235 0.092 Uiso 0.5 1 calc R U P E 1
H1B H 0.616911 -0.095758 0.849252 0.092 Uiso 0.5 1 calc R U P E 1
C29 C 0.7122(3) -0.0531(4) 0.8956(2) 0.0599(15) Uani 0.5 1 d D U P D 2
H29A H 0.678451 -0.096869 0.911281 0.072 Uiso 0.5 1 calc R U P D 2
H29B H 0.765768 -0.079110 0.887607 0.072 Uiso 0.5 1 calc R U P D 2
C5 C 0.7457(4) 0.0409(5) 0.9449(4) 0.099(3) Uani 0.5 1 d D U P E 1
H5A H 0.755794 0.098221 0.932036 0.119 Uiso 0.5 1 calc R U P E 1
H5B H 0.796942 0.007025 0.942337 0.119 Uiso 0.5 1 calc R U P E 1
C6 C 0.7171(3) 0.0442(3) 1.0030(3) 0.0726(18) Uani 0.5 1 d D U P E 1
H6A H 0.698850 -0.012224 1.013657 0.087 Uiso 0.5 1 calc R U P E 1
H6B H 0.764218 0.062354 1.025730 0.087 Uiso 0.5 1 calc R U P E 1
C7 C 0.6288(6) 0.0976(4) 1.0488(3) 0.0377(17) Uani 0.5 1 d . U P D 2
H7A H 0.639674 0.082039 1.084353 0.045 Uiso 0.5 1 calc R U P D 2
H7B H 0.680253 0.123823 1.037402 0.045 Uiso 0.5 1 calc R U P D 2
C15 C 0.5535(9) 0.1668(14) 1.0545(5) 0.052(4) Uani 0.5 1 d D U P E 1
H15A H 0.530563 0.171710 1.087947 0.062 Uiso 0.5 1 calc R U P E 1
H15B H 0.581902 0.220330 1.047239 0.062 Uiso 0.5 1 calc R U P E 1
C16 C 0.4265(4) 0.2173(3) 1.0152(2) 0.0422(13) Uani 0.5 1 d D U P E 1
H16A H 0.449152 0.268284 0.999645 0.051 Uiso 0.5 1 calc R U P E 1
H16B H 0.409858 0.232407 1.049168 0.051 Uiso 0.5 1 calc R U P E 1
O1 O 0.3850(2) 0.1449(2) 0.96036(16) 0.0398(7) Uani 0.5 1 d D U P E 1
O2 O 0.4413(3) 0.0816(2) 0.86538(15) 0.0475(9) Uani 0.5 1 d . . P E 1
C17 C 0.3994(4) 0.2107(4) 0.9936(2) 0.0416(13) Uani 0.5 1 d . . P D 2
H17A H 0.448801 0.246453 0.989012 0.050 Uiso 0.5 1 calc R U P D 2
H17B H 0.353481 0.250821 0.998490 0.050 Uiso 0.5 1 calc R U P D 2
C18 C 0.4472(4) 0.0201(4) 0.8284(2) 0.0515(13) Uani 0.5 1 d . . P D 2
H18A H 0.417991 0.025986 0.795112 0.062 Uiso 0.5 1 calc R U P D 2
H18B H 0.433956 -0.037896 0.838970 0.062 Uiso 0.5 1 calc R U P D 2
C3 C 0.3097(3) 0.1413(4) 0.9061(2) 0.0569(14) Uani 0.5 1 d . . P D 2
H3A H 0.262695 0.181574 0.904777 0.068 Uiso 0.5 1 calc R U P D 2
H3B H 0.290732 0.088026 0.920919 0.068 Uiso 0.5 1 calc R U P D 2
C4 C 0.3596(4) 0.1071(4) 0.8753(2) 0.0534(14) Uani 0.5 1 d . . P E 1
H4A H 0.328999 0.058930 0.888832 0.064 Uiso 0.5 1 calc R U P E 1
H4B H 0.330046 0.125076 0.843704 0.064 Uiso 0.5 1 calc R U P E 1
K1 K 0.51734(5) 0.06068(5) 0.93496(3) 0.02741(16) Uani 0.5 1 d . . P E 1
O7 O 0.61490(18) 0.01924(19) 1.02019(12) 0.0376(6) Uani 0.5 1 d . . P D 2
O8 O 0.48554(16) 0.11899(16) 1.05214(11) 0.0305(6) Uani 0.5 1 d . . P D 2
O9 O 0.3766(2) 0.1741(2) 0.93475(19) 0.0384(8) Uani 0.5 1 d . . P D 2
C21 C 0.4170(3) 0.1750(3) 1.04695(18) 0.0386(9) Uani 0.5 1 d . . P D 2
H21A H 0.427167 0.222699 1.070286 0.046 Uiso 0.5 1 calc R U P D 2
H21B H 0.366619 0.145325 1.057178 0.046 Uiso 0.5 1 calc R U P D 2
O10 O 0.5622(5) 0.0136(3) 0.8377(3) 0.077(2) Uani 0.5 1 d . . P E 1
C19 C 0.3382(4) 0.1258(4) 0.8546(2) 0.0576(16) Uani 0.5 1 d . . P D 2
H19A H 0.290140 0.109239 0.832147 0.069 Uiso 0.5 1 calc R U P D 2
H19B H 0.361889 0.178264 0.841357 0.069 Uiso 0.5 1 calc R U P D 2
C20 C 0.5656(8) 0.1604(12) 1.0468(5) 0.0362(19) Uani 0.5 1 d . . P D 2
H20A H 0.565428 0.190634 1.014464 0.043 Uiso 0.5 1 calc R U P D 2
H20B H 0.576101 0.201615 1.074102 0.043 Uiso 0.5 1 calc R U P D 2
O18 O 0.3983(4) 0.0623(3) 0.85534(15) 0.0558(11) Uani 0.5 1 d . . P D 2
C24 C 0.3542(3) 0.1876(3) 0.9853(2) 0.0442(11) Uani 0.5 1 d . . P E 1
H24A H 0.314311 0.157757 1.005973 0.053 Uiso 0.5 1 calc R U P E 1
H24B H 0.325426 0.233973 0.966835 0.053 Uiso 0.5 1 calc R U P E 1
C25 C 0.4909(7) -0.0204(4) 0.8118(2) 0.078(3) Uani 0.5 1 d . . P E 1
H25A H 0.471023 -0.070018 0.830076 0.094 Uiso 0.5 1 calc R U P E 1
H25B H 0.505293 -0.038807 0.778023 0.094 Uiso 0.5 1 calc R U P E 1
C26 C 0.4239(7) 0.0447(4) 0.8076(2) 0.079(3) Uani 0.5 1 d . . P E 1
H26A H 0.367759 0.020018 0.802052 0.095 Uiso 0.5 1 calc R U P E 1
H26B H 0.433769 0.087400 0.781638 0.095 Uiso 0.5 1 calc R U P E 1
C27 C 0.3610(5) 0.1751(5) 0.9105(3) 0.0562(19) Uani 0.5 1 d . . P E 1
H27 H 0.347985 0.231921 0.902318 0.067 Uiso 0.5 1 calc R U P E 1
C28 C 0.6199(7) 0.0916(8) 1.0552(4) 0.097(5) Uani 0.5 1 d . . P E 1
H28A H 0.664473 0.099478 1.081710 0.117 Uiso 0.5 1 calc R U P E 1
H28B H 0.593169 0.036170 1.059356 0.117 Uiso 0.5 1 calc R U P E 1
C22 C 0.6695(4) -0.0267(4) 0.8496(2) 0.0434(13) Uani 0.5 1 d . U P D 2
H22A H 0.688631 0.030189 0.840526 0.052 Uiso 0.5 1 calc R U P D 2
H22B H 0.682774 -0.065794 0.822363 0.052 Uiso 0.5 1 calc R U P D 2
C23 C 0.6636(4) 0.0695(4) 0.9400(2) 0.0597(14) Uani 0.5 1 d . . P D 2
H23A H 0.641010 0.091788 0.907548 0.072 Uiso 0.5 1 calc R U P D 2
H23B H 0.688125 0.117362 0.959294 0.072 Uiso 0.5 1 calc R U P D 2
C30 C 0.5942(3) 0.0355(3) 0.96740(17) 0.0425(10) Uani 0.5 1 d . . P D 2
H30A H 0.547282 0.075823 0.964645 0.051 Uiso 0.5 1 calc R U P D 2
H30B H 0.575130 -0.017645 0.951257 0.051 Uiso 0.5 1 calc R U P D 2
C31 C 0.7062(4) -0.0003(4) 0.8694(3) 0.0652(15) Uani 0.5 1 d . U P E 1
H31A H 0.756242 -0.036225 0.867701 0.078 Uiso 0.5 1 calc R U P E 1
H31B H 0.719796 0.056488 0.856934 0.078 Uiso 0.5 1 calc R U P E 1
O17 O 0.7283(4) 0.0116(4) 0.93059(17) 0.0583(13) Uani 0.5 1 d . . P D 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
Fe2 N4 1.9861(14) . ?
Fe2 N5 1.9873(14) . ?
Fe2 N6 1.9801(14) . ?
K3 O11 2.8167(14) . ?
K3 O12 2.7775(14) . ?
K3 O13 2.8946(14) . ?
K3 O14 2.7898(13) . ?
K3 O15 2.9383(16) . ?
K3 O16 2.8059(18) . ?
Si7 N5 1.7085(14) . ?
Si7 C51 1.8725(18) . ?
Si7 C52 1.876(2) . ?
Si7 C54 1.8827(19) . ?
Si8 N6 1.7044(15) . ?
Si8 C53 1.8716(19) . ?
Si8 C64 1.875(2) . ?
Si8 C69 1.885(2) . ?
Si9 N4 1.7048(15) . ?
Si9 C55 1.868(2) . ?
Si9 C56 1.884(2) . ?
Si9 C71 1.884(2) . ?
Si10 N5 1.7041(15) . ?
Si10 C63 1.882(3) . ?
Si10 C70 1.875(2) . ?
Si10 C75 1.884(3) . ?
Si11 N4 1.7053(15) . ?
Si11 C65 1.880(2) . ?
Si11 C68 1.870(3) . ?
Si11 C76 1.890(3) . ?
Si12 N6 1.7042(15) . ?
Si12 C72 1.874(2) . ?
Si12 C77 1.878(3) . ?
Si12 C79 1.879(3) . ?
O11 C59 1.425(2) . ?
O11 C61 1.420(3) . ?
O12 C58 1.421(2) . ?
O12 C67 1.421(3) . ?
O13 C60 1.425(3) . ?
O13 C74 1.411(3) . ?
O14 C62 1.421(2) . ?
O14 C66 1.413(3) . ?
O15 C57 1.417(2) . ?
O15 C78 1.418(3) . ?
O16 C73 1.427(3) . ?
O16 C80 1.412(4) . ?
C57 C66 1.490(3) . ?
C58 C60 1.485(3) . ?
C59 C62 1.488(3) . ?
C61 C67 1.495(3) . ?
C00U C00Z 1.419(8) . ?
C00U C011 1.390(10) . ?
C00X C00Y 1.382(10) . ?
C00X C018 1.380(10) . ?
C00Y C011 1.406(10) . ?
C00Z C018 1.438(8) . ?
C00Z C01V 1.391(7) . ?
C73 H73B 0.9900 . ?
C73 C74 1.492(5) . ?
C78 C80 1.509(4) . ?
C01V C01V 1.415(6) 3_656 ?
C8 C8 1.351(9) 3_656 ?
C8 C9 1.487(8) 3_656 ?
C14 C9 1.3900 . ?
C14 C13 1.3900 . ?
C9 C10 1.3900 . ?
C10 C11 1.3900 . ?
C11 C12 1.3900 . ?
C12 C13 1.3900 . ?
O3 C2 1.400(8) . ?
O3 C22 1.443(7) . ?
O4 C5 1.341(8) . ?
O4 K1 2.833(4) . ?
O4 C31 1.427(8) . ?
O5 C6 1.399(6) . ?
O5 K1 2.854(4) . ?
O5 C28 1.473(12) . ?
O6 C15 1.399(13) . ?
O6 C16 1.417(6) . ?
O6 K1 2.746(3) . ?
C2 C18 1.516(11) . ?
C1 O10 1.395(10) . ?
C1 C31 1.591(11) . ?
C29 C22 1.441(8) . ?
C29 O17 1.405(8) . ?
C5 C6 1.648(12) . ?
C7 O7 1.474(7) . ?
C7 C20 1.423(18) . ?
C15 C28 1.60(2) . ?
C16 C24 1.455(8) . ?
O1 K1 2.636(3) . ?
O1 C24 1.090(5) . ?
O1 C27 1.452(6) . ?
O2 C4 1.413(8) . ?
O2 K1 2.200(4) . ?
O2 C26 1.663(7) . ?
C17 O9 1.702(8) . ?
C17 C21 1.548(8) . ?
C18 O18 1.285(8) . ?
C3 O9 1.391(6) . ?
C3 C19 1.496(9) . ?
C4 C27 1.434(10) . ?
K1 O10 2.838(5) . ?
O7 C30 1.458(5) . ?
O8 C21 1.419(5) . ?
O8 C20 1.461(15) . ?
O10 C25 1.416(12) . ?
C19 O18 1.397(8) . ?
C25 C26 1.495(13) . ?
C23 C30 1.472(7) . ?
C23 O17 1.422(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Fe2 N5 120.65(6) . . ?
N6 Fe2 N4 118.41(6) . . ?
N6 Fe2 N5 120.94(6) . . ?
O11 K3 O13 112.12(4) . . ?
O11 K3 O15 114.37(5) . . ?
O12 K3 O11 59.62(4) . . ?
O12 K3 O13 59.62(4) . . ?
O12 K3 O14 118.76(4) . . ?
O12 K3 O15 159.67(4) . . ?
O12 K3 O16 118.20(5) . . ?
O13 K3 O15 111.83(5) . . ?
O14 K3 O11 59.17(4) . . ?
O14 K3 O13 150.57(4) . . ?
O14 K3 O15 58.37(4) . . ?
O14 K3 O16 116.24(5) . . ?
O16 K3 O11 155.66(5) . . ?
O16 K3 O13 58.70(5) . . ?
O16 K3 O15 58.16(5) . . ?
N5 Si7 C51 112.64(8) . . ?
N5 Si7 C52 112.12(8) . . ?
N5 Si7 C54 114.33(8) . . ?
C51 Si7 C52 106.53(10) . . ?
C51 Si7 C54 104.52(9) . . ?
C52 Si7 C54 106.04(9) . . ?
N6 Si8 C53 112.22(8) . . ?
N6 Si8 C64 113.29(9) . . ?
N6 Si8 C69 114.12(9) . . ?
C53 Si8 C64 106.86(12) . . ?
C53 Si8 C69 103.40(10) . . ?
C64 Si8 C69 106.17(12) . . ?
N4 Si9 C55 111.55(8) . . ?
N4 Si9 C56 113.41(10) . . ?
N4 Si9 C71 114.15(10) . . ?
C55 Si9 C56 107.31(11) . . ?
C55 Si9 C71 105.17(11) . . ?
C56 Si9 C71 104.58(11) . . ?
N5 Si10 C63 112.18(10) . . ?
N5 Si10 C70 112.07(8) . . ?
N5 Si10 C75 114.14(11) . . ?
C63 Si10 C75 106.71(13) . . ?
C70 Si10 C63 106.34(12) . . ?
C70 Si10 C75 104.79(12) . . ?
N4 Si11 C65 112.61(9) . . ?
N4 Si11 C68 111.55(10) . . ?
N4 Si11 C76 112.85(11) . . ?
C65 Si11 C76 105.50(12) . . ?
C68 Si11 C65 106.72(12) . . ?
C68 Si11 C76 107.16(16) . . ?
N6 Si12 C72 113.18(9) . . ?
N6 Si12 C77 112.43(11) . . ?
N6 Si12 C79 112.01(13) . . ?
C72 Si12 C77 104.65(13) . . ?
C72 Si12 C79 105.57(13) . . ?
C77 Si12 C79 108.49(17) . . ?
C59 O11 K3 114.37(11) . . ?
C61 O11 K3 108.40(12) . . ?
C61 O11 C59 112.41(17) . . ?
C58 O12 K3 118.80(13) . . ?
C58 O12 C67 111.68(16) . . ?
C67 O12 K3 118.89(12) . . ?
C60 O13 K3 108.97(12) . . ?
C74 O13 K3 111.27(12) . . ?
C74 O13 C60 110.98(19) . . ?
Si9 N4 Fe2 119.58(8) . . ?
Si9 N4 Si11 122.00(9) . . ?
Si11 N4 Fe2 118.40(8) . . ?
C62 O14 K3 118.64(11) . . ?
C66 O14 K3 120.76(12) . . ?
C66 O14 C62 112.22(16) . . ?
C57 O15 K3 107.12(12) . . ?
C57 O15 C78 112.02(17) . . ?
C78 O15 K3 105.22(17) . . ?
Si7 N5 Fe2 117.64(7) . . ?
Si10 N5 Fe2 119.39(8) . . ?
Si10 N5 Si7 122.29(8) . . ?
Si8 N6 Fe2 119.11(8) . . ?
Si12 N6 Fe2 119.02(8) . . ?
Si12 N6 Si8 121.70(8) . . ?
C73 O16 K3 119.29(14) . . ?
C80 O16 K3 120.73(15) . . ?
C80 O16 C73 112.8(2) . . ?
O15 C57 C66 108.20(17) . . ?
O12 C58 C60 109.01(17) . . ?
O11 C59 C62 108.61(17) . . ?
O13 C60 C58 108.96(16) . . ?
O11 C61 C67 108.03(19) . . ?
C011 C00U C00Z 124.1(5) . . ?
O14 C62 C59 108.61(16) . . ?
C00Y C00X C018 121.8(6) . . ?
C00X C00Y C011 117.3(6) . . ?
C00U C00Z C018 112.3(5) . . ?
C01V C00Z C00U 122.7(5) . . ?
C01V C00Z C018 124.9(5) . . ?
C00U C011 C00Y 120.6(5) . . ?
O14 C66 C57 108.71(17) . . ?
O12 C67 C61 108.69(17) . . ?
C00X C018 C00Z 123.5(5) . . ?
O16 C73 C74 108.9(3) . . ?
H73B C73 O16 109.9 . . ?
H73B C73 C74 109.9 . . ?
O13 C74 C73 108.6(2) . . ?
O15 C78 C80 107.3(2) . . ?
O16 C80 C78 108.1(3) . . ?
C00Z C01V K3 100.7(3) . 3_656 ?
C00Z C01V C01V 127.5(5) . 3_656 ?
C01V C01V K3 66.8(2) 3_656 3_656 ?
C8 C8 C9 125.7(9) 3_656 3_656 ?
C9 C14 C13 120.0 . . ?
C10 C9 C14 120.0 . . ?
C11 C10 C9 120.0 . . ?
C10 C11 C12 120.0 . . ?
C11 C12 C13 120.0 . . ?
C12 C13 C14 120.0 . . ?
C2 O3 C22 113.6(6) . . ?
C5 O4 K1 119.6(4) . . ?
C5 O4 C31 104.3(6) . . ?
C31 O4 K1 117.8(4) . . ?
C6 O5 K1 112.1(3) . . ?
C6 O5 C28 105.0(6) . . ?
C28 O5 K1 106.9(4) . . ?
C15 O6 C16 116.0(9) . . ?
C15 O6 K1 119.0(7) . . ?
C16 O6 K1 118.7(3) . . ?
O3 C2 C18 106.8(6) . . ?
O10 C1 C31 109.2(6) . . ?
O17 C29 C22 114.8(5) . . ?
O4 C5 C6 104.0(6) . . ?
O5 C6 C5 107.6(5) . . ?
C20 C7 O7 119.0(9) . . ?
O6 C15 C28 112.0(12) . . ?
O6 C16 C24 110.0(4) . . ?
C24 O1 K1 150.9(4) . . ?
C24 O1 C27 104.5(5) . . ?
C27 O1 K1 96.3(4) . . ?
C4 O2 K1 111.5(3) . . ?
C4 O2 C26 99.4(5) . . ?
C26 O2 K1 142.4(4) . . ?
C21 C17 O9 138.4(5) . . ?
O18 C18 C2 146.0(7) . . ?
O9 C3 C19 107.6(5) . . ?
O2 C4 C27 111.0(6) . . ?
O4 K1 O5 59.32(15) . . ?
O4 K1 O10 60.0(2) . . ?
O6 K1 O4 119.21(14) . . ?
O6 K1 O5 59.88(11) . . ?
O6 K1 O10 162.34(13) . . ?
O1 K1 O4 165.54(13) . . ?
O1 K1 O5 108.00(12) . . ?
O1 K1 O6 48.78(11) . . ?
O1 K1 O10 128.2(2) . . ?
O2 K1 O4 113.90(17) . . ?
O2 K1 O5 152.63(14) . . ?
O2 K1 O6 119.87(12) . . ?
O2 K1 O1 73.75(14) . . ?
O2 K1 O10 54.6(2) . . ?
O10 K1 O5 116.1(2) . . ?
C30 O7 C7 112.0(5) . . ?
C21 O8 C20 113.1(7) . . ?
C3 O9 C17 139.6(4) . . ?
O8 C21 C17 115.1(4) . . ?
C1 O10 K1 115.3(5) . . ?
C1 O10 C25 112.3(6) . . ?
C25 O10 K1 108.1(4) . . ?
O18 C19 C3 110.6(5) . . ?
C7 C20 O8 108.3(13) . . ?
C18 O18 C19 144.5(5) . . ?
O1 C24 C16 99.5(4) . . ?
O10 C25 C26 109.6(6) . . ?
C25 C26 O2 95.1(6) . . ?
C4 C27 O1 110.4(5) . . ?
O5 C28 C15 99.8(9) . . ?
O5 C28 K1 114.6(6) . 3_657 ?
C15 C28 K1 95.7(9) . 3_657 ?
O3 C22 C29 110.6(5) . . ?
O17 C23 C30 115.7(5) . . ?
O7 C30 C23 114.0(4) . . ?
O4 C31 C1 107.5(5) . . ?
C29 O17 C23 118.7(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
