# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_k18c6_fehmds3
_database_code_depnum_ccdc_archive 'CCDC 1858799'
loop_
_audit_author_name
_audit_author_address
'Igor Mueller'
;Philipps University Marburg
Germany
;
_audit_update_record             
;
2019-11-08 deposited with the CCDC.	2020-01-20 downloaded from the CCDC.
;
_audit_creation_date             2019-11-06
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H54 Fe N3 Si6, 2(C10 H22 K0.5 O4)'
_chemical_formula_sum            'C38 H98 Fe K N3 O8 Si6'
_chemical_formula_weight         988.68
_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                   15.4864(6)
_cell_length_b                   17.4686(7)
_cell_length_c                   21.7327(9)
_cell_angle_alpha                90
_cell_angle_beta                 92.3350(10)
_cell_angle_gamma                90
_cell_volume                     5874.4(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9735
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      27.5041
_cell_measurement_theta_min      2.5135
_shelx_estimated_absorpt_T_max   0.912
_shelx_estimated_absorpt_T_min   0.839
_exptl_absorpt_coefficient_mu    0.491
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.118
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            160701
_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         27.571
_diffrn_reflns_theta_min         2.209
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10742
_reflns_number_total             13562
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     592
_refine_ls_number_reflns         13562
_refine_ls_number_restraints     164
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0367
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0372P)²+3.9788P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0839
_refine_ls_wR_factor_ref         0.0913
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O1L-C1L = O1L-C3L = O1LA-C1LA = O1LA-C3LA
 1.45 with sigma of 0.01
 C1L-C2L = C3L-C4L = C1LA-C2LA = C3LA-C4LA
 1.54 with sigma of 0.01
 O1L-C2L \\sim O1L-C4L \\sim O1LA-C2LA \\sim O1LA-C4LA
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O1L \\sim C1L \\sim C2L \\sim C3L \\sim C4L \\sim O1LA \\sim C1LA \\sim C2LA
\\sim C3LA \\sim C4LA: within 2A with sigma of 0.005 and sigma for terminal
atoms of 0.01
Uanis(O1L) \\sim Ueq, Uanis(C1L) \\sim Ueq, Uanis(C2L) \\sim Ueq, Uanis(C3L)
\\sim Ueq, Uanis(C4L) \\sim Ueq, Uanis(O1LA) \\sim Ueq, Uanis(C1LA) \\sim Ueq,
Uanis(C2LA) \\sim Ueq, Uanis(C3LA) \\sim Ueq, Uanis(C4LA) \\sim Ueq: with sigma
of 0.1 and sigma for terminal atoms of 0.2
Uanis(K1) = Uanis(K1A)
4. Rigid body (RIGU) restrains
 O1L, C1L, C2L, C3L, C4L, O1LA, C1LA, C2LA, C3LA, C4LA
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: K1(0.25) K1A(0.25) O1L(0.35) C1L(0.35) H1LA(0.35) H1LB(0.35)
 C2L(0.35) H2LA(0.35) H2LB(0.35) H2LC(0.35) C3L(0.35) H3LA(0.35) H3LB(0.35)
 C4L(0.35) H4LA(0.35) H4LB(0.35) H4LC(0.35) O1LA(0.65) C1LA(0.65) H1LC(0.65)
 H1LD(0.65) C2LA(0.65) H2LD(0.65) H2LE(0.65) H2LF(0.65) C3LA(0.65) H3LC(0.65)
 H3LD(0.65) C4LA(0.65) H4LD(0.65) H4LE(0.65) H4LF(0.65)
6.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C5(H5A,H5B), C6(H6A,H6B), C8(H8A,H8B), C9(H9A,H9B),
 C2'(H2'A,H2'B), C3'(H3'A,H3'B), C5'(H5'A,H5'B), C6'(H6'A,H6'B), C8'(H8'A,H8'B),
  C9'(H9'A,H9'B), C1L(H1LA,H1LB), C3L(H3LA,H3LB), C1LA(H1LC,H1LD), C3LA(H3LC,
 H3LD), C1L'(H1LE,H1LF), C3L'(H3LE,H3LF)
6.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C21(H21A,H21B,
 H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C31(H31A,H31B,H31C), C32(H32A,
 H32B,H32C), C33(H33A,H33B,H33C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C),
 C43(H43A,H43B,H43C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C53(H53A,H53B,
 H53C), C61(H61A,H61B,H61C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C2L(H2LA,
 H2LB,H2LC), C4L(H4LA,H4LB,H4LC), C2LA(H2LD,H2LE,H2LF), C4LA(H4LD,H4LE,H4LF),
 C2L'(H2LG,H2LH,H2LI), C4L'(H4LG,H4LH,H4LI)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.49743(2) 0.45582(2) 0.75145(2) 0.01210(6) Uani 1 1 d . . . . .
N1 N 0.50362(8) 0.56938(8) 0.75615(6) 0.0160(3) Uani 1 1 d . . . . .
N2 N 0.56038(9) 0.40179(8) 0.68698(6) 0.0188(3) Uani 1 1 d . . . . .
N3 N 0.42862(8) 0.39703(8) 0.81046(6) 0.0167(3) Uani 1 1 d . . . . .
Si1 Si 0.41057(3) 0.61995(3) 0.74201(2) 0.01808(10) Uani 1 1 d . . . . .
Si2 Si 0.60028(3) 0.61336(3) 0.77257(2) 0.02082(10) Uani 1 1 d . . . . .
Si3 Si 0.63348(3) 0.33306(3) 0.70936(2) 0.02403(11) Uani 1 1 d . . . . .
Si4 Si 0.54838(3) 0.43378(3) 0.61282(2) 0.02332(11) Uani 1 1 d . . . . .
Si5 Si 0.43856(3) 0.42144(3) 0.88645(2) 0.01921(10) Uani 1 1 d . . . . .
Si6 Si 0.35423(3) 0.33185(3) 0.78305(2) 0.02193(11) Uani 1 1 d . . . . .
C11 C 0.31341(11) 0.55664(10) 0.74420(8) 0.0228(4) Uani 1 1 d . . . . .
H11A H 0.2610 0.5877 0.7386 0.034 Uiso 1 1 calc GR . . . .
H11B H 0.3130 0.5304 0.7841 0.034 Uiso 1 1 calc GR . . . .
H11C H 0.3153 0.5186 0.7111 0.034 Uiso 1 1 calc GR . . . .
C12 C 0.39411(13) 0.69878(11) 0.79929(9) 0.0325(4) Uani 1 1 d . . . . .
H12A H 0.3367 0.7213 0.7920 0.049 Uiso 1 1 calc GR . . . .
H12B H 0.4383 0.7383 0.7946 0.049 Uiso 1 1 calc GR . . . .
H12C H 0.3988 0.6778 0.8411 0.049 Uiso 1 1 calc GR . . . .
C13 C 0.40478(13) 0.66884(11) 0.66471(9) 0.0312(4) Uani 1 1 d . . . . .
H13A H 0.3457 0.6869 0.6558 0.047 Uiso 1 1 calc GR . . . .
H13B H 0.4211 0.6325 0.6328 0.047 Uiso 1 1 calc GR . . . .
H13C H 0.4446 0.7125 0.6653 0.047 Uiso 1 1 calc GR . . . .
C21 C 0.60996(13) 0.65217(11) 0.85348(9) 0.0326(4) Uani 1 1 d . . . . .
H21A H 0.6664 0.6768 0.8602 0.049 Uiso 1 1 calc GR . . . .
H21B H 0.6044 0.6101 0.8829 0.049 Uiso 1 1 calc GR . . . .
H21C H 0.5641 0.6898 0.8594 0.049 Uiso 1 1 calc GR . . . .
C22 C 0.62059(14) 0.69685(12) 0.72022(10) 0.0378(5) Uani 1 1 d . . . . .
H22A H 0.6793 0.7163 0.7285 0.057 Uiso 1 1 calc GR . . . .
H22B H 0.5787 0.7375 0.7277 0.057 Uiso 1 1 calc GR . . . .
H22C H 0.6143 0.6802 0.6772 0.057 Uiso 1 1 calc GR . . . .
C23 C 0.69452(11) 0.54748(11) 0.76597(9) 0.0291(4) Uani 1 1 d . . . . .
H23A H 0.7483 0.5763 0.7729 0.044 Uiso 1 1 calc GR . . . .
H23B H 0.6933 0.5248 0.7247 0.044 Uiso 1 1 calc GR . . . .
H23C H 0.6914 0.5068 0.7969 0.044 Uiso 1 1 calc GR . . . .
C31 C 0.64863(13) 0.32594(12) 0.79506(9) 0.0331(5) Uani 1 1 d . . . . .
H31A H 0.6882 0.2837 0.8056 0.050 Uiso 1 1 calc GR . . . .
H31B H 0.5927 0.3164 0.8131 0.050 Uiso 1 1 calc GR . . . .
H31C H 0.6729 0.3740 0.8114 0.050 Uiso 1 1 calc GR . . . .
C32 C 0.74370(13) 0.35175(13) 0.67940(10) 0.0399(5) Uani 1 1 d . . . . .
H32A H 0.7826 0.3096 0.6915 0.060 Uiso 1 1 calc GR . . . .
H32B H 0.7665 0.3998 0.6967 0.060 Uiso 1 1 calc GR . . . .
H32C H 0.7395 0.3556 0.6344 0.060 Uiso 1 1 calc GR . . . .
C33 C 0.60063(16) 0.23383(11) 0.68398(11) 0.0428(5) Uani 1 1 d . . . . .
H33A H 0.6461 0.1974 0.6966 0.064 Uiso 1 1 calc GR . . . .
H33B H 0.5921 0.2328 0.6391 0.064 Uiso 1 1 calc GR . . . .
H33C H 0.5466 0.2197 0.7030 0.064 Uiso 1 1 calc GR . . . .
C41 C 0.43598(14) 0.46720(12) 0.59307(8) 0.0357(5) Uani 1 1 d . . . . .
H41A H 0.4355 0.4966 0.5547 0.054 Uiso 1 1 calc GR . . . .
H41B H 0.4158 0.4997 0.6263 0.054 Uiso 1 1 calc GR . . . .
H41C H 0.3977 0.4228 0.5879 0.054 Uiso 1 1 calc GR . . . .
C42 C 0.62208(16) 0.51595(12) 0.59632(9) 0.0414(5) Uani 1 1 d . . . . .
H42A H 0.6130 0.5318 0.5533 0.062 Uiso 1 1 calc GR . . . .
H42B H 0.6823 0.5000 0.6036 0.062 Uiso 1 1 calc GR . . . .
H42C H 0.6094 0.5590 0.6234 0.062 Uiso 1 1 calc GR . . . .
C43 C 0.56991(15) 0.35792(12) 0.55361(9) 0.0376(5) Uani 1 1 d . . . . .
H43A H 0.5625 0.3799 0.5122 0.056 Uiso 1 1 calc GR . . . .
H43B H 0.5293 0.3155 0.5580 0.056 Uiso 1 1 calc GR . . . .
H43C H 0.6292 0.3390 0.5598 0.056 Uiso 1 1 calc GR . . . .
C51 C 0.55174(12) 0.44807(13) 0.91014(8) 0.0338(5) Uani 1 1 d . . . . .
H51A H 0.5521 0.4748 0.9498 0.051 Uiso 1 1 calc GR . . . .
H51B H 0.5755 0.4817 0.8789 0.051 Uiso 1 1 calc GR . . . .
H51C H 0.5871 0.4017 0.9141 0.051 Uiso 1 1 calc GR . . . .
C52 C 0.41141(15) 0.34123(13) 0.94043(9) 0.0416(5) Uani 1 1 d . . . . .
H52A H 0.4172 0.3594 0.9831 0.062 Uiso 1 1 calc GR . . . .
H52B H 0.4510 0.2983 0.9347 0.062 Uiso 1 1 calc GR . . . .
H52C H 0.3519 0.3243 0.9316 0.062 Uiso 1 1 calc GR . . . .
C53 C 0.36916(14) 0.50430(13) 0.90761(9) 0.0386(5) Uani 1 1 d . . . . .
H53A H 0.3774 0.5149 0.9517 0.058 Uiso 1 1 calc GR . . . .
H53B H 0.3084 0.4919 0.8981 0.058 Uiso 1 1 calc GR . . . .
H53C H 0.3854 0.5495 0.8840 0.058 Uiso 1 1 calc GR . . . .
C61 C 0.38052(15) 0.23030(11) 0.80610(10) 0.0384(5) Uani 1 1 d . . . . .
H61A H 0.3390 0.1954 0.7855 0.058 Uiso 1 1 calc GR . . . .
H61B H 0.3771 0.2250 0.8508 0.058 Uiso 1 1 calc GR . . . .
H61C H 0.4391 0.2176 0.7940 0.058 Uiso 1 1 calc GR . . . .
C62 C 0.24244(12) 0.35339(13) 0.80966(10) 0.0380(5) Uani 1 1 d . . . . .
H62A H 0.2019 0.3145 0.7934 0.057 Uiso 1 1 calc GR . . . .
H62B H 0.2242 0.4040 0.7946 0.057 Uiso 1 1 calc GR . . . .
H62C H 0.2430 0.3528 0.8548 0.057 Uiso 1 1 calc GR . . . .
C63 C 0.34365(13) 0.33060(11) 0.69706(8) 0.0294(4) Uani 1 1 d . . . . .
H63A H 0.3024 0.2908 0.6837 0.044 Uiso 1 1 calc GR . . . .
H63B H 0.4001 0.3198 0.6802 0.044 Uiso 1 1 calc GR . . . .
H63C H 0.3229 0.3806 0.6822 0.044 Uiso 1 1 calc GR . . . .
K1 K -0.0077(14) 0.5056(11) 0.5015(10) 0.0158(17) Uani 0.25 1 d . . . A -1
K1A K 0.0170(14) 0.4829(12) 0.4923(10) 0.0158(17) Uani 0.25 1 d . . . A -2
O1 O 0.07726(8) 0.45502(7) 0.61168(5) 0.0250(3) Uani 1 1 d . . . . .
C2 C 0.13325(13) 0.50849(12) 0.64230(9) 0.0345(5) Uani 1 1 d . . . . .
H2A H 0.1688 0.4824 0.6748 0.041 Uiso 1 1 calc R . . . .
H2B H 0.0990 0.5489 0.6619 0.041 Uiso 1 1 calc R . . . .
C3 C 0.19034(13) 0.54322(13) 0.59567(9) 0.0355(5) Uani 1 1 d . . . . .
H3A H 0.2324 0.5786 0.6162 0.043 Uiso 1 1 calc R . . . .
H3B H 0.2229 0.5026 0.5749 0.043 Uiso 1 1 calc R . . . .
O4 O 0.13740(8) 0.58374(7) 0.55185(5) 0.0250(3) Uani 1 1 d . . . . .
C5 C 0.18701(12) 0.62470(11) 0.50916(8) 0.0280(4) Uani 1 1 d . . . . .
H5A H 0.2247 0.5889 0.4873 0.034 Uiso 1 1 calc R . . . .
H5B H 0.2241 0.6628 0.5312 0.034 Uiso 1 1 calc R . . . .
C6 C 0.12678(12) 0.66432(10) 0.46404(8) 0.0257(4) Uani 1 1 d . . . . .
H6A H 0.0850 0.6959 0.4862 0.031 Uiso 1 1 calc R . . . .
H6B H 0.1598 0.6984 0.4373 0.031 Uiso 1 1 calc R . . . .
O7 O 0.08198(8) 0.60819(7) 0.42771(5) 0.0216(3) Uani 1 1 d . . . . .
C8 C 0.02833(12) 0.64281(10) 0.38106(8) 0.0247(4) Uani 1 1 d . . . . .
H8A H 0.0643 0.6714 0.3522 0.030 Uiso 1 1 calc R . . . .
H8B H -0.0117 0.6794 0.3998 0.030 Uiso 1 1 calc R . . . .
C9 C -0.02213(12) 0.58196(11) 0.34693(8) 0.0265(4) Uani 1 1 d . . . . .
H9A H -0.0570 0.6052 0.3126 0.032 Uiso 1 1 calc R . . . .
H9B H 0.0178 0.5442 0.3295 0.032 Uiso 1 1 calc R . . . .
K2 K 0.0000 0.5000 1.0000 0.02941(13) Uani 1 2 d S T P . .
O1' O 0.02712(8) 0.34113(8) 0.98374(6) 0.0297(3) Uani 1 1 d . . . . .
C2' C 0.11370(13) 0.32534(12) 0.96960(10) 0.0341(5) Uani 1 1 d . . . . .
H2'A H 0.1253 0.3451 0.9281 0.041 Uiso 1 1 calc R . . . .
H2'B H 0.1235 0.2693 0.9697 0.041 Uiso 1 1 calc R . . . .
C3' C 0.17346(12) 0.36283(12) 1.01667(9) 0.0339(5) Uani 1 1 d . . . . .
H3'A H 0.1572 0.3479 1.0586 0.041 Uiso 1 1 calc R . . . .
H3'B H 0.2336 0.3458 1.0109 0.041 Uiso 1 1 calc R . . . .
O4' O 0.16770(8) 0.44370(8) 1.00985(6) 0.0286(3) Uani 1 1 d . . . . .
C5' C 0.22298(13) 0.48256(13) 1.05305(10) 0.0383(5) Uani 1 1 d . . . . .
H5'A H 0.2832 0.4648 1.0492 0.046 Uiso 1 1 calc R . . . .
H5'B H 0.2053 0.4715 1.0954 0.046 Uiso 1 1 calc R . . . .
C6' C 0.21761(12) 0.56704(13) 1.04096(10) 0.0378(5) Uani 1 1 d . . . . .
H6'A H 0.2575 0.5947 1.0700 0.045 Uiso 1 1 calc R . . . .
H6'B H 0.2347 0.5781 0.9985 0.045 Uiso 1 1 calc R . . . .
O7' O 0.13135(8) 0.59174(8) 1.04874(6) 0.0315(3) Uani 1 1 d . . . . .
C8' C 0.12227(13) 0.67258(12) 1.04501(10) 0.0374(5) Uani 1 1 d . . . . .
H8'A H 0.1347 0.6904 1.0030 0.045 Uiso 1 1 calc R . . . .
H8'B H 0.1636 0.6976 1.0746 0.045 Uiso 1 1 calc R . . . .
C9' C -0.03138(13) 0.30680(12) 0.94015(9) 0.0352(5) Uani 1 1 d . . . . .
H9'A H -0.0243 0.2505 0.9412 0.042 Uiso 1 1 calc R . . . .
H9'B H -0.0191 0.3249 0.8982 0.042 Uiso 1 1 calc R . . . .
O1L O -0.0897(5) 0.6232(5) 0.5336(3) 0.094(2) Uani 0.35 1 d D U . A -1
C1L C -0.1739(7) 0.6596(9) 0.5220(7) 0.117(3) Uani 0.35 1 d D U . A -1
H1LA H -0.1923 0.6821 0.5611 0.141 Uiso 0.35 1 calc R . . A -1
H1LB H -0.2161 0.6192 0.5100 0.141 Uiso 0.35 1 calc R . . A -1
C2L C -0.1788(11) 0.7215(10) 0.4732(7) 0.134(4) Uani 0.35 1 d D U . A -1
H2LA H -0.2351 0.7189 0.4508 0.201 Uiso 0.35 1 calc GR . . A -1
H2LB H -0.1327 0.7138 0.4443 0.201 Uiso 0.35 1 calc GR . . A -1
H2LC H -0.1720 0.7717 0.4928 0.201 Uiso 0.35 1 calc GR . . A -1
C3L C -0.0759(6) 0.6403(6) 0.5985(4) 0.077(2) Uani 0.35 1 d D U . A -1
H3LA H -0.0803 0.6963 0.6044 0.093 Uiso 0.35 1 calc R . . A -1
H3LB H -0.0165 0.6246 0.6116 0.093 Uiso 0.35 1 calc R . . A -1
C4L C -0.1393(9) 0.6010(13) 0.6397(7) 0.076(4) Uani 0.35 1 d D U . A -1
H4LA H -0.1157 0.6007 0.6822 0.113 Uiso 0.35 1 calc GR . . A -1
H4LB H -0.1487 0.5482 0.6256 0.113 Uiso 0.35 1 calc GR . . A -1
H4LC H -0.1943 0.6287 0.6378 0.113 Uiso 0.35 1 calc GR . . A -1
O1LA O 0.1363(2) 0.37080(18) 0.47145(14) 0.0547(8) Uani 0.65 1 d D U . A -2
C1LA C 0.1847(3) 0.3285(2) 0.5188(2) 0.0601(10) Uani 0.65 1 d D U . A -2
H1LC H 0.1751 0.3513 0.5597 0.072 Uiso 0.65 1 calc R . . A -2
H1LD H 0.2473 0.3313 0.5113 0.072 Uiso 0.65 1 calc R . . A -2
C2LA C 0.1548(4) 0.2441(2) 0.5179(3) 0.0653(14) Uani 0.65 1 d D U . A -2
H2LD H 0.1866 0.2156 0.5504 0.098 Uiso 0.65 1 calc GR . . A -2
H2LE H 0.1659 0.2214 0.4778 0.098 Uiso 0.65 1 calc GR . . A -2
H2LF H 0.0927 0.2418 0.5250 0.098 Uiso 0.65 1 calc GR . . A -2
C3LA C 0.1603(3) 0.3499(2) 0.41038(17) 0.0582(10) Uani 0.65 1 d D U . A -2
H3LC H 0.1446 0.2958 0.4021 0.070 Uiso 0.65 1 calc R . . A -2
H3LD H 0.2235 0.3553 0.4070 0.070 Uiso 0.65 1 calc R . . A -2
C4LA C 0.1136(5) 0.4016(6) 0.3635(3) 0.0651(18) Uani 0.65 1 d D U . A -2
H4LD H 0.1269 0.3852 0.3219 0.098 Uiso 0.65 1 calc GR . . A -2
H4LE H 0.1326 0.4546 0.3699 0.098 Uiso 0.65 1 calc GR . . A -2
H4LF H 0.0511 0.3982 0.3687 0.098 Uiso 0.65 1 calc GR . . A -2
C1L' C 0.11811(17) 0.53897(17) 0.86780(13) 0.0615(8) Uani 1 1 d . . . . .
H1LE H 0.1463 0.5202 0.8306 0.074 Uiso 1 1 calc R . . . .
H1LF H 0.1527 0.5203 0.9041 0.074 Uiso 1 1 calc R . . . .
O1L' O 0.03463(11) 0.50574(12) 0.86911(8) 0.0579(5) Uani 1 1 d . . . . .
C2L' C 0.1216(2) 0.62203(18) 0.86766(15) 0.0786(10) Uani 1 1 d . . . . .
H2LG H 0.1816 0.6388 0.8742 0.118 Uiso 1 1 calc GR . . . .
H2LH H 0.0868 0.6420 0.9008 0.118 Uiso 1 1 calc GR . . . .
H2LI H 0.0986 0.6413 0.8279 0.118 Uiso 1 1 calc GR . . . .
C3L' C -0.0163(3) 0.51561(19) 0.81469(13) 0.0793(10) Uani 1 1 d . . . . .
H3LE H 0.0222 0.5213 0.7797 0.095 Uiso 1 1 calc R . . . .
H3LF H -0.0500 0.5635 0.8179 0.095 Uiso 1 1 calc R . . . .
C4L' C -0.07678(18) 0.45087(19) 0.80175(12) 0.0654(8) Uani 1 1 d . . . . .
H4LG H -0.1157 0.4639 0.7666 0.098 Uiso 1 1 calc GR . . . .
H4LH H -0.1107 0.4412 0.8380 0.098 Uiso 1 1 calc GR . . . .
H4LI H -0.0437 0.4049 0.7921 0.098 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 1.9885(13) . ?
Fe1 N2 1.9788(13) . ?
Fe1 N3 1.9864(13) . ?
N1 Si1 1.7075(14) . ?
N1 Si2 1.7073(13) . ?
N2 Si3 1.7074(15) . ?
N2 Si4 1.7086(14) . ?
N3 Si5 1.7067(14) . ?
N3 Si6 1.7096(14) . ?
Si1 C11 1.8695(18) . ?
Si1 C12 1.8806(19) . ?
Si1 C13 1.8833(19) . ?
Si2 C21 1.8848(19) . ?
Si2 C22 1.884(2) . ?
Si2 C23 1.8687(19) . ?
Si3 C31 1.8719(19) . ?
Si3 C32 1.880(2) . ?
Si3 C33 1.883(2) . ?
Si4 C41 1.869(2) . ?
Si4 C42 1.877(2) . ?
Si4 C43 1.886(2) . ?
Si5 C51 1.8654(19) . ?
Si5 C52 1.886(2) . ?
Si5 C53 1.871(2) . ?
Si6 C61 1.883(2) . ?
Si6 C62 1.885(2) . ?
Si6 C63 1.8694(19) . ?
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 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
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 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
K1 O1 2.83(2) . ?
K1 O4 2.81(2) . ?
K1 O7 2.81(2) . ?
K1 O1L 2.529(17) . ?
K1A O1 2.76(2) . ?
K1A O4 2.84(2) . ?
K1A O7 2.81(2) . ?
K1A O1LA 2.742(16) . ?
O1 C2 1.421(2) . ?
O1 C9 1.421(2) 3_566 ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.500(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 O4 1.420(2) . ?
O4 C5 1.422(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.495(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 O7 1.422(2) . ?
O7 C8 1.420(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.498(3) . ?
C9 O1 1.421(2) 3_566 ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
K2 O1' 2.8311(13) . ?
K2 O1' 2.8310(13) 3_567 ?
K2 O4' 2.7771(12) . ?
K2 O4' 2.7771(12) 3_567 ?
K2 O7' 2.7663(13) . ?
K2 O7' 2.7663(13) 3_567 ?
K2 O1L' 2.9178(17) . ?
K2 O1L' 2.9178(17) 3_567 ?
O1' C2' 1.415(2) . ?
O1' C9' 1.417(2) . ?
C2' H2'A 0.9900 . ?
C2' H2'B 0.9900 . ?
C2' C3' 1.501(3) . ?
C3' H3'A 0.9900 . ?
C3' H3'B 0.9900 . ?
C3' O4' 1.423(2) . ?
O4' C5' 1.418(2) . ?
C5' H5'A 0.9900 . ?
C5' H5'B 0.9900 . ?
C5' C6' 1.501(3) . ?
C6' H6'A 0.9900 . ?
C6' H6'B 0.9900 . ?
C6' O7' 1.421(2) . ?
O7' C8' 1.421(3) . ?
C8' H8'A 0.9900 . ?
C8' H8'B 0.9900 . ?
C8' C9' 1.501(3) 3_567 ?
C9' C8' 1.501(3) 3_567 ?
C9' H9'A 0.9900 . ?
C9' H9'B 0.9900 . ?
O1L C1L 1.462(8) . ?
O1L C3L 1.449(8) . ?
C1L H1LA 0.9900 . ?
C1L H1LB 0.9900 . ?
C1L C2L 1.515(9) . ?
C2L H2LA 0.9800 . ?
C2L H2LB 0.9800 . ?
C2L H2LC 0.9800 . ?
C3L H3LA 0.9900 . ?
C3L H3LB 0.9900 . ?
C3L C4L 1.519(9) . ?
C4L H4LA 0.9800 . ?
C4L H4LB 0.9800 . ?
C4L H4LC 0.9800 . ?
O1LA C1LA 1.451(6) . ?
O1LA C3LA 1.440(4) . ?
C1LA H1LC 0.9900 . ?
C1LA H1LD 0.9900 . ?
C1LA C2LA 1.547(5) . ?
C2LA H2LD 0.9800 . ?
C2LA H2LE 0.9800 . ?
C2LA H2LF 0.9800 . ?
C3LA H3LC 0.9900 . ?
C3LA H3LD 0.9900 . ?
C3LA C4LA 1.521(6) . ?
C4LA H4LD 0.9800 . ?
C4LA H4LE 0.9800 . ?
C4LA H4LF 0.9800 . ?
C1L' H1LE 0.9900 . ?
C1L' H1LF 0.9900 . ?
C1L' O1L' 1.419(3) . ?
C1L' C2L' 1.452(4) . ?
O1L' C3L' 1.405(3) . ?
C2L' H2LG 0.9800 . ?
C2L' H2LH 0.9800 . ?
C2L' H2LI 0.9800 . ?
C3L' H3LE 0.9900 . ?
C3L' H3LF 0.9900 . ?
C3L' C4L' 1.488(4) . ?
C4L' H4LG 0.9800 . ?
C4L' H4LH 0.9800 . ?
C4L' H4LI 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Fe1 N1 119.21(6) . . ?
N2 Fe1 N3 120.22(6) . . ?
N3 Fe1 N1 120.57(5) . . ?
Si1 N1 Fe1 117.92(7) . . ?
Si2 N1 Fe1 119.98(7) . . ?
Si2 N1 Si1 122.09(8) . . ?
Si3 N2 Fe1 118.28(7) . . ?
Si3 N2 Si4 122.96(8) . . ?
Si4 N2 Fe1 118.30(8) . . ?
Si5 N3 Fe1 117.77(7) . . ?
Si5 N3 Si6 122.44(8) . . ?
Si6 N3 Fe1 119.41(7) . . ?
N1 Si1 C11 111.32(7) . . ?
N1 Si1 C12 113.31(8) . . ?
N1 Si1 C13 113.85(8) . . ?
C11 Si1 C12 106.58(9) . . ?
C11 Si1 C13 106.38(8) . . ?
C12 Si1 C13 104.81(9) . . ?
N1 Si2 C21 113.11(8) . . ?
N1 Si2 C22 112.87(8) . . ?
N1 Si2 C23 112.81(8) . . ?
C22 Si2 C21 106.02(9) . . ?
C23 Si2 C21 105.10(9) . . ?
C23 Si2 C22 106.27(10) . . ?
N2 Si3 C31 112.64(8) . . ?
N2 Si3 C32 112.34(8) . . ?
N2 Si3 C33 113.32(9) . . ?
C31 Si3 C32 106.10(10) . . ?
C31 Si3 C33 104.59(10) . . ?
C32 Si3 C33 107.26(10) . . ?
N2 Si4 C41 112.53(8) . . ?
N2 Si4 C42 112.75(8) . . ?
N2 Si4 C43 113.47(8) . . ?
C41 Si4 C42 106.56(11) . . ?
C41 Si4 C43 104.57(10) . . ?
C42 Si4 C43 106.32(10) . . ?
N3 Si5 C51 112.09(8) . . ?
N3 Si5 C52 113.75(9) . . ?
N3 Si5 C53 113.64(8) . . ?
C51 Si5 C52 104.15(10) . . ?
C51 Si5 C53 106.37(10) . . ?
C53 Si5 C52 106.08(10) . . ?
N3 Si6 C61 113.54(9) . . ?
N3 Si6 C62 111.99(8) . . ?
N3 Si6 C63 112.73(7) . . ?
C61 Si6 C62 107.32(10) . . ?
C63 Si6 C61 105.31(9) . . ?
C63 Si6 C62 105.35(10) . . ?
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 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si2 C21 H21A 109.5 . . ?
Si2 C21 H21B 109.5 . . ?
Si2 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si2 C22 H22A 109.5 . . ?
Si2 C22 H22B 109.5 . . ?
Si2 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si2 C23 H23A 109.5 . . ?
Si2 C23 H23B 109.5 . . ?
Si2 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si3 C31 H31A 109.5 . . ?
Si3 C31 H31B 109.5 . . ?
Si3 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si3 C32 H32A 109.5 . . ?
Si3 C32 H32B 109.5 . . ?
Si3 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si3 C33 H33A 109.5 . . ?
Si3 C33 H33B 109.5 . . ?
Si3 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si4 C41 H41A 109.5 . . ?
Si4 C41 H41B 109.5 . . ?
Si4 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si4 C42 H42A 109.5 . . ?
Si4 C42 H42B 109.5 . . ?
Si4 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si4 C43 H43A 109.5 . . ?
Si4 C43 H43B 109.5 . . ?
Si4 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si5 C51 H51A 109.5 . . ?
Si5 C51 H51B 109.5 . . ?
Si5 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Si5 C52 H52A 109.5 . . ?
Si5 C52 H52B 109.5 . . ?
Si5 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Si5 C53 H53A 109.5 . . ?
Si5 C53 H53B 109.5 . . ?
Si5 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Si6 C61 H61A 109.5 . . ?
Si6 C61 H61B 109.5 . . ?
Si6 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
Si6 C62 H62A 109.5 . . ?
Si6 C62 H62B 109.5 . . ?
Si6 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
Si6 C63 H63A 109.5 . . ?
Si6 C63 H63B 109.5 . . ?
Si6 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
O4 K1 O1 59.0(5) . . ?
O7 K1 O1 117.3(8) . . ?
O7 K1 O4 60.4(5) . . ?
O1L K1 O1 104.0(7) . . ?
O1L K1 O4 84.3(6) . . ?
O1L K1 O7 84.5(7) . . ?
O1 K1A O4 59.4(5) . . ?
O1 K1A O7 119.5(8) . . ?
O7 K1A O4 60.1(5) . . ?
O1LA K1A O1 80.0(6) . . ?
O1LA K1A O4 94.8(7) . . ?
O1LA K1A O7 102.5(7) . . ?
C2 O1 K1 116.5(5) . . ?
C2 O1 K1A 120.0(5) . . ?
C9 O1 K1 114.0(5) 3_566 . ?
C9 O1 K1A 119.1(5) 3_566 . ?
C9 O1 C2 111.92(13) 3_566 . ?
O1 C2 H2A 110.0 . . ?
O1 C2 H2B 110.0 . . ?
O1 C2 C3 108.34(15) . . ?
H2A C2 H2B 108.4 . . ?
C3 C2 H2A 110.0 . . ?
C3 C2 H2B 110.0 . . ?
C2 C3 H3A 110.0 . . ?
C2 C3 H3B 110.0 . . ?
H3A C3 H3B 108.4 . . ?
O4 C3 C2 108.34(16) . . ?
O4 C3 H3A 110.0 . . ?
O4 C3 H3B 110.0 . . ?
C3 O4 K1 116.7(5) . . ?
C3 O4 K1A 110.3(5) . . ?
C3 O4 C5 112.09(14) . . ?
C5 O4 K1 115.8(5) . . ?
C5 O4 K1A 112.2(5) . . ?
O4 C5 H5A 109.9 . . ?
O4 C5 H5B 109.9 . . ?
O4 C5 C6 108.76(14) . . ?
H5A C5 H5B 108.3 . . ?
C6 C5 H5A 109.9 . . ?
C6 C5 H5B 109.9 . . ?
C5 C6 H6A 109.9 . . ?
C5 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?
O7 C6 C5 108.79(14) . . ?
O7 C6 H6A 109.9 . . ?
O7 C6 H6B 109.9 . . ?
C6 O7 K1 111.4(4) . . ?
C6 O7 K1A 115.9(5) . . ?
C8 O7 K1 113.0(5) . . ?
C8 O7 K1A 118.6(5) . . ?
C8 O7 C6 111.15(13) . . ?
O7 C8 H8A 109.8 . . ?
O7 C8 H8B 109.8 . . ?
O7 C8 C9 109.25(14) . . ?
H8A C8 H8B 108.3 . . ?
C9 C8 H8A 109.8 . . ?
C9 C8 H8B 109.8 . . ?
O1 C9 C8 108.91(14) 3_566 . ?
O1 C9 H9A 109.9 3_566 . ?
O1 C9 H9B 109.9 3_566 . ?
C8 C9 H9A 109.9 . . ?
C8 C9 H9B 109.9 . . ?
H9A C9 H9B 108.3 . . ?
O1' K2 O1' 180.00(5) 3_567 . ?
O1' K2 O1L' 97.01(5) 3_567 . ?
O1' K2 O1L' 97.02(5) . 3_567 ?
O1' K2 O1L' 82.98(5) 3_567 3_567 ?
O1' K2 O1L' 82.99(5) . . ?
O4' K2 O1' 118.72(4) 3_567 . ?
O4' K2 O1' 61.28(4) . . ?
O4' K2 O1' 118.72(4) . 3_567 ?
O4' K2 O1' 61.28(4) 3_567 3_567 ?
O4' K2 O4' 180.0 . 3_567 ?
O4' K2 O1L' 83.05(4) . . ?
O4' K2 O1L' 96.96(4) 3_567 . ?
O4' K2 O1L' 83.04(4) 3_567 3_567 ?
O4' K2 O1L' 96.96(4) . 3_567 ?
O7' K2 O1' 59.66(4) . 3_567 ?
O7' K2 O1' 120.34(4) 3_567 3_567 ?
O7' K2 O1' 59.66(4) 3_567 . ?
O7' K2 O1' 120.34(4) . . ?
O7' K2 O4' 60.33(4) 3_567 3_567 ?
O7' K2 O4' 119.67(4) 3_567 . ?
O7' K2 O4' 60.32(4) . . ?
O7' K2 O4' 119.68(4) . 3_567 ?
O7' K2 O7' 180.0 3_567 . ?
O7' K2 O1L' 78.94(5) 3_567 . ?
O7' K2 O1L' 78.93(5) . 3_567 ?
O7' K2 O1L' 101.07(5) . . ?
O7' K2 O1L' 101.07(5) 3_567 3_567 ?
O1L' K2 O1L' 180.0 3_567 . ?
C2' O1' K2 111.40(11) . . ?
C2' O1' C9' 110.97(15) . . ?
C9' O1' K2 113.85(11) . . ?
O1' C2' H2'A 109.8 . . ?
O1' C2' H2'B 109.8 . . ?
O1' C2' C3' 109.28(16) . . ?
H2'A C2' H2'B 108.3 . . ?
C3' C2' H2'A 109.8 . . ?
C3' C2' H2'B 109.8 . . ?
C2' C3' H3'A 109.9 . . ?
C2' C3' H3'B 109.9 . . ?
H3'A C3' H3'B 108.3 . . ?
O4' C3' C2' 109.14(15) . . ?
O4' C3' H3'A 109.9 . . ?
O4' C3' H3'B 109.9 . . ?
C3' O4' K2 114.47(10) . . ?
C5' O4' K2 114.78(11) . . ?
C5' O4' C3' 111.89(15) . . ?
O4' C5' H5'A 109.9 . . ?
O4' C5' H5'B 109.9 . . ?
O4' C5' C6' 109.11(16) . . ?
H5'A C5' H5'B 108.3 . . ?
C6' C5' H5'A 109.9 . . ?
C6' C5' H5'B 109.9 . . ?
C5' C6' H6'A 109.9 . . ?
C5' C6' H6'B 109.9 . . ?
H6'A C6' H6'B 108.3 . . ?
O7' C6' C5' 108.88(17) . . ?
O7' C6' H6'A 109.9 . . ?
O7' C6' H6'B 109.9 . . ?
C6' O7' K2 117.31(11) . . ?
C6' O7' C8' 112.73(15) . . ?
C8' O7' K2 118.97(11) . . ?
O7' C8' H8'A 110.0 . . ?
O7' C8' H8'B 110.0 . . ?
O7' C8' C9' 108.52(17) . 3_567 ?
H8'A C8' H8'B 108.4 . . ?
C9' C8' H8'A 110.0 3_567 . ?
C9' C8' H8'B 110.0 3_567 . ?
O1' C9' C8' 109.53(16) . 3_567 ?
O1' C9' H9'A 109.8 . . ?
O1' C9' H9'B 109.8 . . ?
C8' C9' H9'A 109.8 3_567 . ?
C8' C9' H9'B 109.8 3_567 . ?
H9'A C9' H9'B 108.2 . . ?
C1L O1L K1 139.4(10) . . ?
C3L O1L K1 112.3(8) . . ?
C3L O1L C1L 100.0(9) . . ?
O1L C1L H1LA 108.1 . . ?
O1L C1L H1LB 108.1 . . ?
O1L C1L C2L 116.8(10) . . ?
H1LA C1L H1LB 107.3 . . ?
C2L C1L H1LA 108.1 . . ?
C2L C1L H1LB 108.1 . . ?
C1L C2L H2LA 109.5 . . ?
C1L C2L H2LB 109.5 . . ?
C1L C2L H2LC 109.5 . . ?
H2LA C2L H2LB 109.5 . . ?
H2LA C2L H2LC 109.5 . . ?
H2LB C2L H2LC 109.5 . . ?
O1L C3L H3LA 108.7 . . ?
O1L C3L H3LB 108.7 . . ?
O1L C3L C4L 114.1(9) . . ?
H3LA C3L H3LB 107.6 . . ?
C4L C3L H3LA 108.7 . . ?
C4L C3L H3LB 108.7 . . ?
C3L C4L H4LA 109.5 . . ?
C3L C4L H4LB 109.5 . . ?
C3L C4L H4LC 109.5 . . ?
H4LA C4L H4LB 109.5 . . ?
H4LA C4L H4LC 109.5 . . ?
H4LB C4L H4LC 109.5 . . ?
C1LA O1LA K1A 125.3(5) . . ?
C3LA O1LA K1A 122.3(5) . . ?
C3LA O1LA C1LA 112.3(3) . . ?
O1LA C1LA H1LC 109.8 . . ?
O1LA C1LA H1LD 109.8 . . ?
O1LA C1LA C2LA 109.3(4) . . ?
H1LC C1LA H1LD 108.3 . . ?
C2LA C1LA H1LC 109.8 . . ?
C2LA C1LA H1LD 109.8 . . ?
C1LA C2LA H2LD 109.5 . . ?
C1LA C2LA H2LE 109.5 . . ?
C1LA C2LA H2LF 109.5 . . ?
H2LD C2LA H2LE 109.5 . . ?
H2LD C2LA H2LF 109.5 . . ?
H2LE C2LA H2LF 109.5 . . ?
O1LA C3LA H3LC 109.8 . . ?
O1LA C3LA H3LD 109.8 . . ?
O1LA C3LA C4LA 109.5(4) . . ?
H3LC C3LA H3LD 108.2 . . ?
C4LA C3LA H3LC 109.8 . . ?
C4LA C3LA H3LD 109.8 . . ?
C3LA C4LA H4LD 109.5 . . ?
C3LA C4LA H4LE 109.5 . . ?
C3LA C4LA H4LF 109.5 . . ?
H4LD C4LA H4LE 109.5 . . ?
H4LD C4LA H4LF 109.5 . . ?
H4LE C4LA H4LF 109.5 . . ?
H1LE C1L' H1LF 107.4 . . ?
O1L' C1L' H1LE 108.2 . . ?
O1L' C1L' H1LF 108.2 . . ?
O1L' C1L' C2L' 116.3(3) . . ?
C2L' C1L' H1LE 108.2 . . ?
C2L' C1L' H1LF 108.2 . . ?
C1L' O1L' K2 103.73(15) . . ?
C3L' O1L' K2 134.91(19) . . ?
C3L' O1L' C1L' 114.4(2) . . ?
C1L' C2L' H2LG 109.5 . . ?
C1L' C2L' H2LH 109.5 . . ?
C1L' C2L' H2LI 109.5 . . ?
H2LG C2L' H2LH 109.5 . . ?
H2LG C2L' H2LI 109.5 . . ?
H2LH C2L' H2LI 109.5 . . ?
O1L' C3L' H3LE 109.0 . . ?
O1L' C3L' H3LF 109.0 . . ?
O1L' C3L' C4L' 113.1(2) . . ?
H3LE C3L' H3LF 107.8 . . ?
C4L' C3L' H3LE 109.0 . . ?
C4L' C3L' H3LF 109.0 . . ?
C3L' C4L' H4LG 109.5 . . ?
C3L' C4L' H4LH 109.5 . . ?
C3L' C4L' H4LI 109.5 . . ?
H4LG C4L' H4LH 109.5 . . ?
H4LG C4L' H4LI 109.5 . . ?
H4LH C4L' H4LI 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 Si1 C11 14.67(10) . . . . ?
Fe1 N1 Si1 C12 134.79(9) . . . . ?
Fe1 N1 Si1 C13 -105.56(9) . . . . ?
Fe1 N1 Si2 C21 -105.47(9) . . . . ?
Fe1 N1 Si2 C22 134.15(10) . . . . ?
Fe1 N1 Si2 C23 13.67(11) . . . . ?
Fe1 N2 Si3 C31 -4.86(12) . . . . ?
Fe1 N2 Si3 C32 -124.61(10) . . . . ?
Fe1 N2 Si3 C33 113.62(10) . . . . ?
Fe1 N2 Si4 C41 -37.06(12) . . . . ?
Fe1 N2 Si4 C42 83.51(12) . . . . ?
Fe1 N2 Si4 C43 -155.55(10) . . . . ?
Fe1 N3 Si5 C51 -37.70(12) . . . . ?
Fe1 N3 Si5 C52 -155.52(10) . . . . ?
Fe1 N3 Si5 C53 82.95(11) . . . . ?
Fe1 N3 Si6 C61 115.72(10) . . . . ?
Fe1 N3 Si6 C62 -122.53(10) . . . . ?
Fe1 N3 Si6 C63 -3.93(12) . . . . ?
Si1 N1 Si2 C21 75.72(11) . . . . ?
Si1 N1 Si2 C22 -44.66(13) . . . . ?
Si1 N1 Si2 C23 -165.15(9) . . . . ?
Si2 N1 Si1 C11 -166.50(9) . . . . ?
Si2 N1 Si1 C12 -46.38(12) . . . . ?
Si2 N1 Si1 C13 73.28(11) . . . . ?
Si3 N2 Si4 C41 150.88(11) . . . . ?
Si3 N2 Si4 C42 -88.56(13) . . . . ?
Si3 N2 Si4 C43 32.39(14) . . . . ?
Si4 N2 Si3 C31 167.20(10) . . . . ?
Si4 N2 Si3 C32 47.45(13) . . . . ?
Si4 N2 Si3 C33 -74.32(13) . . . . ?
Si5 N3 Si6 C61 -71.43(12) . . . . ?
Si5 N3 Si6 C62 50.31(13) . . . . ?
Si5 N3 Si6 C63 168.91(10) . . . . ?
Si6 N3 Si5 C51 149.35(11) . . . . ?
Si6 N3 Si5 C52 31.53(13) . . . . ?
Si6 N3 Si5 C53 -90.00(12) . . . . ?
K1 O1 C2 C3 -47.7(4) . . . . ?
K1 O4 C5 C6 41.6(4) . . . . ?
K1 O7 C8 C9 -50.0(4) . . . . ?
K1 O1L C1L C2L -95.6(18) . . . . ?
K1 O1L C3L C4L -88.9(13) . . . . ?
K1A O1 C2 C3 -34.6(4) . . . . ?
K1A O4 C5 C6 54.2(4) . . . . ?
K1A O7 C8 C9 -38.0(4) . . . . ?
K1A O1LA C1LA C2LA 112.0(7) . . . . ?
K1A O1LA C3LA C4LA 2.9(8) . . . . ?
O1 C2 C3 O4 62.9(2) . . . . ?
C2 C3 O4 K1 -48.8(4) . . . . ?
C2 C3 O4 K1A -59.9(4) . . . . ?
C2 C3 O4 C5 174.37(16) . . . . ?
C3 O4 C5 C6 178.86(15) . . . . ?
O4 C5 C6 O7 -66.83(18) . . . . ?
C5 C6 O7 K1 57.2(4) . . . . ?
C5 C6 O7 K1A 45.0(4) . . . . ?
C5 C6 O7 C8 -175.80(14) . . . . ?
C6 O7 C8 C9 -176.04(14) . . . . ?
O7 C8 C9 O1 63.15(19) . . . 3_566 ?
C9 O1 C2 C3 178.61(16) 3_566 . . . ?
K2 O1' C2' C3' 51.87(17) . . . . ?
K2 O1' C9' C8' -50.99(19) . . . 3_567 ?
K2 O4' C5' C6' -50.65(18) . . . . ?
K2 O7' C8' C9' 42.3(2) . . . 3_567 ?
K2 O1L' C3L' C4L' -66.6(4) . . . . ?
O1' C2' C3' O4' -67.92(19) . . . . ?
C2' O1' C9' C8' -177.63(17) . . . 3_567 ?
C2' C3' O4' K2 47.38(17) . . . . ?
C2' C3' O4' C5' -179.85(15) . . . . ?
C3' O4' C5' C6' 176.73(16) . . . . ?
O4' C5' C6' O7' 61.5(2) . . . . ?
C5' C6' O7' K2 -42.8(2) . . . . ?
C5' C6' O7' C8' 173.33(17) . . . . ?
C6' O7' C8' C9' -174.56(16) . . . 3_567 ?
C9' O1' C2' C3' 179.84(16) . . . . ?
C1L O1L C3L C4L 66.0(13) . . . . ?
C3L O1L C1L C2L 121.5(15) . . . . ?
C1LA O1LA C3LA C4LA -174.6(5) . . . . ?
C3LA O1LA C1LA C2LA -70.6(5) . . . . ?
C1L' O1L' C3L' C4L' 148.3(3) . . . . ?
C2L' C1L' O1L' K2 -86.0(2) . . . . ?
C2L' C1L' O1L' C3L' 69.3(3) . . . . ?

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

data_k18c6_fe_hmds2_cis_dppee
_database_code_depnum_ccdc_archive 'CCDC 1964494'
loop_
_audit_author_name
_audit_author_address
'Igor Mueller'
;Philipps University Marburg
Germany
;
_audit_update_record             
;
2019-11-08 deposited with the CCDC.	2020-01-20 downloaded from the CCDC.
;
_audit_creation_date             2019-11-06
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H58 Fe N2 P2 Si4, C12 H24 K O6'
_chemical_formula_sum            'C50 H82 Fe K N2 O6 P2 Si4'
_chemical_formula_weight         1076.42
_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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.660(2)
_cell_length_b                   13.061(2)
_cell_length_c                   20.875(4)
_cell_angle_alpha                73.368(5)
_cell_angle_beta                 74.116(6)
_cell_angle_gamma                75.985(5)
_cell_volume                     2883.1(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9867
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      25.73
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   0.942
_shelx_estimated_absorpt_T_min   0.892
_exptl_absorpt_coefficient_mu    0.518
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6177
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1268 before and 0.0798 after correction. The Ratio of minimum to maximum transmission is 0.8288. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1150
_exptl_crystal_size_max          0.226
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.117
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1130
_diffrn_reflns_av_unetI/netI     0.0826
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            61411
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.154
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker Quest D8'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7258
_reflns_number_total             10137
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.480
_refine_diff_density_min         -0.918
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     895
_refine_ls_number_reflns         10137
_refine_ls_number_restraints     2499
_refine_ls_R_factor_all          0.1579
_refine_ls_R_factor_gt           0.1199
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0785P)²+27.4867P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2716
_refine_ls_wR_factor_ref         0.2856
_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
 P2-C22 \\sim P07A-C1CA
 with sigma of 0.02
 P2-C20 \\sim P07A-C4CA
 with sigma of 0.02
 P2-C1 \\sim P07A-C5AA
 with sigma of 0.02
 P1-C8 \\sim P08A-C7CA
 with sigma of 0.02
 P1-C2 \\sim P08A-C01F
 with sigma of 0.02
 C17-C18 \\sim C0AA-C4AA
 with sigma of 0.02
 C17-C16 \\sim C0AA-C8AA
 with sigma of 0.02
 C4-C3 \\sim C1AA-C3AA
 with sigma of 0.02
 C4-C5 \\sim C1AA-C00U
 with sigma of 0.02
 C6-C5 \\sim C2AA-C00U
 with sigma of 0.02
 C6-C7 \\sim C2AA-C0CA
 with sigma of 0.02
 C3-C8 \\sim C3AA-C7CA
 with sigma of 0.02
 C18-C19 \\sim C4AA-C0
 with sigma of 0.02
 C19-C20 \\sim C0-C4CA
 with sigma of 0.02
 C7-C8 \\sim C0CA-C7CA
 with sigma of 0.02
 C22-C23 \\sim C1CA-C6AA
 with sigma of 0.02
 C22-C21 \\sim C1CA-C01W
 with sigma of 0.02
 C24-C25 \\sim C3CA-C6CA
 with sigma of 0.02
 C24-C23 \\sim C3CA-C6AA
 with sigma of 0.02
 C20-C15 \\sim C4CA-C9AA
 with sigma of 0.02
 C25-C26 \\sim C6CA-C13A
 with sigma of 0.02
 C1-C2 \\sim C5AA-C01F
 with sigma of 0.02
 C16-C15 \\sim C8AA-C9AA
 with sigma of 0.02
 C21-C26 \\sim C01W-C13A
 with sigma of 0.02
 Fe1-P2 \\sim Fe1-P07A
 with sigma of 0.04
 Fe1-P1 \\sim Fe1-P08A
 with sigma of 0.04
 Fe1-C1 \\sim Fe1-C5AA
 with sigma of 0.04
 Fe1-C2 \\sim Fe1-C01F
 with sigma of 0.04
 P2-C19 \\sim P07A-C0
 with sigma of 0.04
 P2-C23 \\sim P07A-C6AA
 with sigma of 0.04
 P2-C2 \\sim P07A-C01F
 with sigma of 0.04
 P2-C15 \\sim P07A-C9AA
 with sigma of 0.04
 P2-C21 \\sim P07A-C01W
 with sigma of 0.04
 P1-C3 \\sim P08A-C3AA
 with sigma of 0.04
 P1-C7 \\sim P08A-C0CA
 with sigma of 0.04
 P1-C1 \\sim P08A-C5AA
 with sigma of 0.04
 C17-C19 \\sim C0AA-C0
 with sigma of 0.04
 C17-C15 \\sim C0AA-C9AA
 with sigma of 0.04
 C4-C6 \\sim C1AA-C2AA
 with sigma of 0.04
 C4-C8 \\sim C1AA-C7CA
 with sigma of 0.04
 C6-C8 \\sim C2AA-C7CA
 with sigma of 0.04
 C3-C5 \\sim C3AA-C00U
 with sigma of 0.04
 C3-C7 \\sim C3AA-C0CA
 with sigma of 0.04
 C5-C7 \\sim C00U-C0CA
 with sigma of 0.04
 C18-C20 \\sim C4AA-C4CA
 with sigma of 0.04
 C18-C16 \\sim C4AA-C8AA
 with sigma of 0.04
 C19-C15 \\sim C0-C9AA
 with sigma of 0.04
 C22-C24 \\sim C1CA-C3CA
 with sigma of 0.04
 C22-C20 \\sim C1CA-C4CA
 with sigma of 0.04
 C22-C1 \\sim C1CA-C5AA
 with sigma of 0.04
 C22-C26 \\sim C1CA-C13A
 with sigma of 0.04
 C24-C26 \\sim C3CA-C13A
 with sigma of 0.04
 C20-C1 \\sim C4CA-C5AA
 with sigma of 0.04
 C20-C16 \\sim C4CA-C8AA
 with sigma of 0.04
 C25-C23 \\sim C6CA-C6AA
 with sigma of 0.04
 C25-C21 \\sim C6CA-C01W
 with sigma of 0.04
 C8-C2 \\sim C7CA-C01F
 with sigma of 0.04
 C23-C21 \\sim C6AA-C01W
 with sigma of 0.04
 K002-O00K \\sim K002-O00L
 with sigma of 0.02
 K002-O00S \\sim K002-O00T
 with sigma of 0.02
 K002-O00U \\sim K002-O00V
 with sigma of 0.02
 K002-O00Y \\sim K002-O00Z
 with sigma of 0.02
 K002-O011 \\sim K002-O0
 with sigma of 0.02
 K002-O01T \\sim K002-O01U
 with sigma of 0.02
 O00K-C01K \\sim O00L-C2BA
 with sigma of 0.02
 O00K-C01O \\sim O00L-C3BA
 with sigma of 0.02
 O00S-C01L \\sim O00T-C01M
 with sigma of 0.02
 O00S-C01R \\sim O00T-C4BA
 with sigma of 0.02
 O00U-C018 \\sim O00V-C8CA
 with sigma of 0.02
 O00U-C01D \\sim O00V-C1BA
 with sigma of 0.02
 O00Y-C01J \\sim O00Z-C0BA
 with sigma of 0.02
 O00Y-C01P \\sim O00Z-C01Q
 with sigma of 0.02
 O011-C01H \\sim O0-C5BA
 with sigma of 0.02
 O011-C01N \\sim O0-C7AA
 with sigma of 0.02
 C018-C01N \\sim C8CA-C7AA
 with sigma of 0.02
 C01D-C01R \\sim C1BA-C4BA
 with sigma of 0.02
 C01H-C5CA \\sim C5BA-C6A
 with sigma of 0.02
 C01J-C01K \\sim C0BA-C2BA
 with sigma of 0.02
 C01L-C01O \\sim C01M-C3BA
 with sigma of 0.02
 C01P-C2CA \\sim C01Q-C3A
 with sigma of 0.02
 O01T-C2CA \\sim O01U-C3A
 with sigma of 0.02
 O01T-C5CA \\sim O01U-C6A
 with sigma of 0.02
 K002-C018 \\sim K002-C8CA
 with sigma of 0.04
 K002-C01D \\sim K002-C1BA
 with sigma of 0.04
 K002-C01H \\sim K002-C5BA
 with sigma of 0.04
 K002-C01J \\sim K002-C0BA
 with sigma of 0.04
 K002-C01K \\sim K002-C2BA
 with sigma of 0.04
 K002-C01L \\sim K002-C01M
 with sigma of 0.04
 K002-C01N \\sim K002-C7AA
 with sigma of 0.04
 K002-C01O \\sim K002-C3BA
 with sigma of 0.04
 K002-C01P \\sim K002-C01Q
 with sigma of 0.04
 K002-C01R \\sim K002-C4BA
 with sigma of 0.04
 K002-C2CA \\sim K002-C3A
 with sigma of 0.04
 K002-C5CA \\sim K002-C6A
 with sigma of 0.04
 O00K-C01J \\sim O00L-C0BA
 with sigma of 0.04
 O00K-C01L \\sim O00L-C01M
 with sigma of 0.04
 O00S-C01D \\sim O00T-C1BA
 with sigma of 0.04
 O00S-C01O \\sim O00T-C3BA
 with sigma of 0.04
 O00U-C01N \\sim O00V-C7AA
 with sigma of 0.04
 O00U-C01R \\sim O00V-C4BA
 with sigma of 0.04
 O00Y-C01K \\sim O00Z-C2BA
 with sigma of 0.04
 O00Y-C2CA \\sim O00Z-C3A
 with sigma of 0.04
 O011-C018 \\sim O0-C8CA
 with sigma of 0.04
 O011-C5CA \\sim O0-C6A
 with sigma of 0.04
 C018-C01D \\sim C8CA-C1BA
 with sigma of 0.04
 C01H-C01N \\sim C5BA-C7AA
 with sigma of 0.04
 C01H-O01T \\sim C5BA-O01U
 with sigma of 0.04
 C01J-C01P \\sim C0BA-C01Q
 with sigma of 0.04
 C01K-C01O \\sim C2BA-C3BA
 with sigma of 0.04
 C01L-C01R \\sim C01M-C4BA
 with sigma of 0.04
 C01P-O01T \\sim C01Q-O01U
 with sigma of 0.04
 C2CA-C5CA \\sim C3A-C6A
 with sigma of 0.04
 P2-C20 \\sim P2-C9CA
 with sigma of 0.02
 C17-C18 \\sim C8BA-C9BA
 with sigma of 0.02
 C17-C16 \\sim C8BA-C7BA
 with sigma of 0.02
 C18-C19 \\sim C9BA-C0DA
 with sigma of 0.02
 C19-C20 \\sim C0DA-C9CA
 with sigma of 0.02
 C20-C15 \\sim C9CA-C6BA
 with sigma of 0.02
 C20-P08A \\sim C9CA-P08A
 with sigma of 0.02
 C16-C15 \\sim C7BA-C6BA
 with sigma of 0.02
 P2-C19 \\sim P2-C0DA
 with sigma of 0.04
 P2-C15 \\sim P2-C6BA
 with sigma of 0.04
 C17-C19 \\sim C8BA-C0DA
 with sigma of 0.04
 C17-C15 \\sim C8BA-C6BA
 with sigma of 0.04
 C18-C20 \\sim C9BA-C9CA
 with sigma of 0.04
 C18-C16 \\sim C9BA-C7BA
 with sigma of 0.04
 C19-C15 \\sim C0DA-C6BA
 with sigma of 0.04
 C19-P08A \\sim C0DA-P08A
 with sigma of 0.04
 C20-C16 \\sim C9CA-C7BA
 with sigma of 0.04
 C15-P08A \\sim C6BA-P08A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
H5CA \\sim H01Q \\sim H01I \\sim O00K \\sim O00S \\sim O00U \\sim O00Y \\sim
O01T \\sim O011 \\sim C01D \\sim H01J \\sim C01H \\sim H01K \\sim H01L \\sim
C01J \\sim H01M \\sim H01N \\sim C01K \\sim H01O \\sim H01P \\sim C01L \\sim
H01R \\sim C01N \\sim H01S \\sim H01T \\sim C01O \\sim H01U \\sim H01V \\sim
C01P \\sim H01X \\sim H01Y \\sim C01R \\sim H01Z \\sim HF \\sim C2CA \\sim H2CA
\\sim H2CB \\sim C5CA \\sim H5CB \\sim C018 \\sim H01 \\sim HG: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
H4BA \\sim H8CA \\sim O0 \\sim O00L \\sim O00T \\sim O00V \\sim O00Z \\sim O01U
\\sim C0BA \\sim H0BA \\sim H0BB \\sim C1BA \\sim H1BA \\sim H1BB \\sim C01M
\\sim H01D \\sim H01E \\sim C01Q \\sim H01G \\sim H01H \\sim C2BA \\sim H2BA
\\sim H2BB \\sim C3A \\sim H3AB \\sim H3AC \\sim C3BA \\sim H3BA \\sim H3BB
\\sim C4BA \\sim H4BB \\sim C5BA \\sim H5BA \\sim H5BB \\sim C6A \\sim H6AB
\\sim H6AC \\sim C7AA \\sim H7AA \\sim H7AB \\sim C8CA \\sim H8CB: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08
P1 \\sim P2 \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7
\\sim C8 \\sim C9 \\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15
\\sim C16 \\sim C17 \\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23
\\sim C24 \\sim C25 \\sim C26: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
P07A \\sim P08A \\sim C0 \\sim C0AA \\sim C0CA \\sim C0DA \\sim C00U \\sim C1AA
\\sim C1CA \\sim C01F \\sim C01W \\sim C2AA \\sim C3AA \\sim C3CA \\sim C4AA
\\sim C4CA \\sim C5AA \\sim C6AA \\sim C6BA \\sim C6CA \\sim C7BA \\sim C7CA
\\sim C8AA \\sim C8BA \\sim C9AA \\sim C9BA \\sim C9CA \\sim C13A: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(O00K) \\sim Ueq, Uanis(O00S) \\sim Ueq, Uanis(O00U) \\sim Ueq,
Uanis(O00Y) \\sim Ueq, Uanis(O011) \\sim Ueq, Uanis(C018) \\sim Ueq,
Uanis(C01D) \\sim Ueq, Uanis(C01H) \\sim Ueq, Uanis(C01J) \\sim Ueq,
Uanis(C01K) \\sim Ueq, Uanis(C01L) \\sim Ueq, Uanis(C01N) \\sim Ueq,
Uanis(C01O) \\sim Ueq, Uanis(C01P) \\sim Ueq, Uanis(C01R) \\sim Ueq,
Uanis(O01T) \\sim Ueq, Uanis(C2CA) \\sim Ueq, Uanis(C5CA) \\sim Ueq, : with
sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C7AA) \\sim Ueq, Uanis(O00Z) \\sim Ueq, Uanis(O00V) \\sim Ueq,
Uanis(O00L) \\sim Ueq, Uanis(O00T) \\sim Ueq, Uanis(O0) \\sim Ueq, Uanis(O01U)
\\sim Ueq, Uanis(C0BA) \\sim Ueq, Uanis(C01Q) \\sim Ueq, Uanis(C8CA) \\sim Ueq,
Uanis(C1BA) \\sim Ueq, Uanis(C2BA) \\sim Ueq, Uanis(C3BA) \\sim Ueq,
Uanis(C01M) \\sim Ueq, Uanis(C4BA) \\sim Ueq, Uanis(C5BA) \\sim Ueq, Uanis(C3A)
\\sim Ueq, Uanis(C6A) \\sim Ueq, : with sigma of 0.1 and sigma for terminal
atoms of 0.2
Uanis(P2) \\sim Ueq, Uanis(P1) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C16)
\\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C19) \\sim Ueq,
Uanis(C18) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10)
\\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C13) \\sim Ueq,
Uanis(C14) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C5) \\sim
Ueq, Uanis(C7) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C24) \\sim Ueq,
Uanis(C25) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C23)
\\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C26) \\sim Ueq:
with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(P07A) \\sim Ueq, Uanis(P08A) \\sim Ueq, Uanis(C0AA) \\sim Ueq,
Uanis(C4AA) \\sim Ueq, Uanis(C0) \\sim Ueq, Uanis(C4CA) \\sim Ueq, Uanis(C9AA)
\\sim Ueq, Uanis(C8AA) \\sim Ueq, Uanis(C1AA) \\sim Ueq, Uanis(C00U) \\sim Ueq,
Uanis(C2AA) \\sim Ueq, Uanis(C0CA) \\sim Ueq, Uanis(C7CA) \\sim Ueq,
Uanis(C3AA) \\sim Ueq, Uanis(C1CA) \\sim Ueq, Uanis(C6AA) \\sim Ueq,
Uanis(C3CA) \\sim Ueq, Uanis(C6CA) \\sim Ueq, Uanis(C13A) \\sim Ueq,
Uanis(C01W) \\sim Ueq, Uanis(C5AA) \\sim Ueq, Uanis(C01F) \\sim Ueq,
Uanis(C9CA) \\sim Ueq, Uanis(C0DA) \\sim Ueq, Uanis(C9BA) \\sim Ueq,
Uanis(C8BA) \\sim Ueq, Uanis(C7BA) \\sim Ueq, Uanis(C6BA) \\sim Ueq: with sigma
of 0.1 and sigma for terminal atoms of 0.2
Uanis(C19) = Uanis(C13) = Uanis(C14) = Uanis(C9)
Uanis(C0DA) = Uanis(C4AA) = Uanis(C0AA)
Uanis(C9CA) = Uanis(C0DA) = Uanis(C6BA)
Uanis(C20) = Uanis(C19) = Uanis(C15)
4. Rigid body (RIGU) restrains
 H5CA, H01Q, H01I, O00K, O00S, O00U, O00Y, O01T, O011, C01D, H01J, C01H, H01K,
 H01L, C01J, H01M, H01N, C01K, H01O, H01P, C01L, H01R, C01N, H01S, H01T, C01O,
 H01U, H01V, C01P, H01X, H01Y, C01R, H01Z, HF, C2CA, H2CA, H2CB, C5CA, H5CB,
 C018, H01, HG
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 H4BA, H8CA, O0, O00L, O00T, O00V, O00Z, O01U, C0BA, H0BA, H0BB, C1BA, H1BA,
 H1BB, C01M, H01D, H01E, C01Q, H01G, H01H, C2BA, H2BA, H2BB, C3A, H3AB, H3AC,
 C3BA, H3BA, H3BB, C4BA, H4BB, C5BA, H5BA, H5BB, C6A, H6AB, H6AC, C7AA, H7AA,
 H7AB, C8CA, H8CB
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P1, P2, C1, C2, C3, C4, C5, C6, C7, C8, C9, C10, C11, C12, C13, C14, C15, C16,
  C17, C18, C19, C20, C21, C22, C23, C24, C25, C26
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P07A, P08A, C0, C0AA, C0CA, C0DA, C00U, C1AA, C1CA, C01F, C01W, C2AA, C3AA,
 C3CA, C4AA, C4CA, C5AA, C6AA, C6BA, C6CA, C7BA, C7CA, C8AA, C8BA, C9AA, C9BA,
 C9CA, C13A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: P1(0.5) P2(0.5) C1(0.5) H1(0.5) C2(0.5) H2(0.5) C3(0.5) H3(0.5)
 C4(0.5) H4(0.5) C5(0.5) H5(0.5) C6(0.5) H6(0.5) C7(0.5) H7(0.5) C8(0.5)
 C9(0.5) H9(0.5) C10(0.5) C11(0.5) H11(0.5) C12(0.5) H12(0.5) C13(0.5) H13(0.5)
 C14(0.5) H14(0.5) C17(0.5) H17(0.5) C16(0.5) H16(0.5) C15(0.5) H15(0.5)
 C20(0.5) C19(0.5) H19(0.5) C18(0.5) H18(0.5) C21(0.5) H21(0.5) C22(0.5)
 C23(0.5) H23(0.5) C24(0.5) H24(0.5) C25(0.5) H25(0.5) C26(0.5) H26(0.5)
 P07A(0.5) P08A(0.5) C0AA(0.5) H0AA(0.5) C4AA(0.5) H4AA(0.5) C0(0.5) H0(0.5)
 C4CA(0.5) C9AA(0.5) H9AA(0.5) C8AA(0.5) H8AA(0.5) C1AA(0.5) H1AA(0.5)
 C00U(0.5) H2AA(0.5) C2AA(0.5) H2AB(0.5) C0CA(0.5) H0CA(0.5) C7CA(0.5)
 C3AA(0.5) H3AA(0.5) C1CA(0.5) C6AA(0.5) H6AA(0.5) C3CA(0.5) H3CA(0.5)
 C6CA(0.5) H6CA(0.5) C13A(0.5) H13A(0.5) C01W(0.5) H01W(0.5) C01F(0.5)
 H01F(0.5) C5AA(0.5) H5AA(0.5) C9CA(0.5) C0DA(0.5) H0DA(0.5) C9BA(0.5)
 H9BA(0.5) C8BA(0.5) H8BA(0.5) C7BA(0.5) H7BA(0.5) C6BA(0.5) H6BA(0.5)
 O0(0.33333) O00L(0.33333) O00T(0.33333) O00V(0.33333) O00Z(0.33333)
 O01U(0.33333) C0BA(0.33333) H0BA(0.33333) H0BB(0.33333) C1BA(0.33333)
 H1BA(0.33333) H1BB(0.33333) C01M(0.33333) H01D(0.33333) H01E(0.33333)
 C01Q(0.33333) H01G(0.33333) H01H(0.33333) C2BA(0.33333) H2BA(0.33333)
 H2BB(0.33333) C3A(0.33333) H3AB(0.33333) H3AC(0.33333) C3BA(0.33333)
 H3BA(0.33333) H3BB(0.33333) C4BA(0.33333) H4BA(0.33333) H4BB(0.33333)
 C5BA(0.33333) H5BA(0.33333) H5BB(0.33333) C6A(0.33333) H6AB(0.33333)
 H6AC(0.33333) C7AA(0.33333) H7AA(0.33333) H7AB(0.33333) C8CA(0.33333)
 H8CA(0.33333) H8CB(0.33333) O00K(0.66667) O00S(0.66667) O00U(0.66667)
 O00Y(0.66667) O01T(0.66667) O011(0.66667) C01D(0.66667) H01I(0.66667)
 H01J(0.66667) C01H(0.66667) H01K(0.66667) H01L(0.66667) C01J(0.66667)
 H01M(0.66667) H01N(0.66667) C01K(0.66667) H01O(0.66667) H01P(0.66667)
 C01L(0.66667) H01Q(0.66667) H01R(0.66667) C01N(0.66667) H01S(0.66667)
 H01T(0.66667) C01O(0.66667) H01U(0.66667) H01V(0.66667) C01P(0.66667)
 H01X(0.66667) H01Y(0.66667) C01R(0.66667) H01Z(0.66667) HF(0.66667)
 C2CA(0.66667) H2CA(0.66667) H2CB(0.66667) C5CA(0.66667) H5CA(0.66667)
 H5CB(0.66667) C018(0.66667) H01(0.66667) HG(0.66667)
6.a Ternary CH refined with riding coordinates:
 C1(H1), C2(H2), C01F(H01F), C5AA(H5AA)
6.b Secondary CH2 refined with riding coordinates:
 C0BA(H0BA,H0BB), C1BA(H1BA,H1BB), C01M(H01D,H01E), C01Q(H01G,H01H), C2BA(H2BA,
 H2BB), C3A(H3AB,H3AC), C3BA(H3BA,H3BB), C4BA(H4BA,H4BB), C5BA(H5BA,H5BB),
 C6A(H6AB,H6AC), C7AA(H7AA,H7AB), C8CA(H8CA,H8CB), C01D(H01I,H01J), C01H(H01K,
 H01L), C01J(H01M,H01N), C01K(H01O,H01P), C01L(H01Q,H01R), C01N(H01S,H01T),
 C01O(H01U,H01V), C01P(H01X,H01Y), C01R(H01Z,HF), C2CA(H2CA,H2CB), C5CA(H5CA,
 H5CB), C018(H01,HG)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C11(H11), C12(H12), C13(H13),
 C14(H14), C17(H17), C16(H16), C15(H15), C19(H19), C18(H18), C21(H21), C23(H23),
  C24(H24), C25(H25), C26(H26), C0AA(H0AA), C4AA(H4AA), C0(H0), C9AA(H9AA),
 C8AA(H8AA), C1AA(H1AA), C00U(H2AA), C2AA(H2AB), C0CA(H0CA), C3AA(H3AA),
 C6AA(H6AA), C3CA(H3CA), C6CA(H6CA), C13A(H13A), C01W(H01W), C0DA(H0DA),
 C9BA(H9BA), C8BA(H8BA), C7BA(H7BA), C6BA(H6BA)
6.d Fitted hexagon refined as free rotating group:
 C9(C10,C11,C12,C13,C14), C17(C16,C15,C20,C19,C18), C0AA(C4AA,C0,C4CA,C9AA,
 C8AA), C1AA(C00U,C2AA,C0CA,C7CA,C3AA), C1CA(C6AA,C3CA,C6CA,C13A,C01W),
 C9CA(C0DA,C9BA,C8BA,C7BA,C6BA)
6.e Idealised Me refined as rotating group:
 C00D(H00A,H00B,H00C), C00E(H00D,H00E,H00F), C00F(H00G,H00H,H00I), C00G(H00J,
 H00K,H00L), C00M(H00M,H00N,H00O), C00N(H00P,H00Q,H00R), C00O(H00S,H00T,H00U),
 C00P(H00V,H00W,H00X), C00R(H00Y,H,HA), C00W(H00Z,HB,HC), C00Z(H00,HD,HE),
 C015(H01A,H01B,H01C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.84402(10) 0.68234(8) 0.23312(5) 0.0258(3) Uani 1 1 d D . . . .
Si1 Si 1.1357(2) 0.6457(2) 0.18245(12) 0.0365(6) Uani 1 1 d . . . . .
Si2 Si 0.9939(2) 0.66527(17) 0.08103(11) 0.0298(5) Uani 1 1 d . . . . .
Si3 Si 0.7444(2) 0.93087(17) 0.17293(13) 0.0381(6) Uani 1 1 d . . . . .
Si4 Si 0.5698(2) 0.78104(18) 0.21473(12) 0.0348(5) Uani 1 1 d . . . . .
N1 N 0.9982(6) 0.6643(5) 0.1624(3) 0.0272(14) Uani 1 1 d . . . . .
N2 N 0.7123(6) 0.8031(5) 0.2046(3) 0.0313(15) Uani 1 1 d . . . . .
C00D C 0.8418(8) 0.6466(7) 0.0768(4) 0.038(2) Uani 1 1 d . . . . .
H00A H 0.8229 0.5781 0.1082 0.058 Uiso 1 1 calc GR . . . .
H00B H 0.8433 0.6449 0.0299 0.058 Uiso 1 1 calc GR . . . .
H00C H 0.7799 0.7070 0.0900 0.058 Uiso 1 1 calc GR . . . .
C00E C 0.4579(8) 0.8151(8) 0.2926(5) 0.048(2) Uani 1 1 d . . . . .
H00D H 0.4791 0.7633 0.3338 0.072 Uiso 1 1 calc GR . . . .
H00E H 0.3764 0.8111 0.2902 0.072 Uiso 1 1 calc GR . . . .
H00F H 0.4598 0.8888 0.2945 0.072 Uiso 1 1 calc GR . . . .
C00F C 0.8967(9) 0.9378(7) 0.1834(5) 0.048(2) Uani 1 1 d . . . . .
H00G H 0.8995 0.9128 0.2320 0.072 Uiso 1 1 calc GR . . . .
H00H H 0.9104 1.0130 0.1664 0.072 Uiso 1 1 calc GR . . . .
H00I H 0.9597 0.8913 0.1573 0.072 Uiso 1 1 calc GR . . . .
C00G C 1.1058(8) 0.5532(7) 0.0460(4) 0.041(2) Uani 1 1 d . . . . .
H00J H 1.1884 0.5631 0.0420 0.061 Uiso 1 1 calc GR . . . .
H00K H 1.0947 0.5553 0.0008 0.061 Uiso 1 1 calc GR . . . .
H00L H 1.0926 0.4829 0.0771 0.061 Uiso 1 1 calc GR . . . .
C00M C 1.2102(8) 0.4979(8) 0.2043(5) 0.051(2) Uani 1 1 d . . . . .
H00M H 1.1554 0.4573 0.2421 0.076 Uiso 1 1 calc GR . . . .
H00N H 1.2857 0.4924 0.2182 0.076 Uiso 1 1 calc GR . . . .
H00O H 1.2281 0.4676 0.1641 0.076 Uiso 1 1 calc GR . . . .
C00N C 1.0288(10) 0.7934(7) 0.0155(4) 0.051(3) Uani 1 1 d . . . . .
H00P H 1.0004 0.8550 0.0371 0.077 Uiso 1 1 calc GR . . . .
H00Q H 0.9877 0.8055 -0.0219 0.077 Uiso 1 1 calc GR . . . .
H00R H 1.1165 0.7862 -0.0029 0.077 Uiso 1 1 calc GR . . . .
C00O C 0.5640(9) 0.6373(7) 0.2225(5) 0.052(2) Uani 1 1 d . . . . .
H00S H 0.5847 0.5927 0.2657 0.077 Uiso 1 1 calc GR . . . .
H00T H 0.6222 0.6119 0.1840 0.077 Uiso 1 1 calc GR . . . .
H00U H 0.4822 0.6312 0.2219 0.077 Uiso 1 1 calc GR . . . .
C00P C 1.1286(9) 0.7063(9) 0.2545(5) 0.053(3) Uani 1 1 d . . . . .
H00V H 1.0850 0.7814 0.2460 0.080 Uiso 1 1 calc GR . . . .
H00W H 1.2110 0.7054 0.2580 0.080 Uiso 1 1 calc GR . . . .
H00X H 1.0861 0.6640 0.2975 0.080 Uiso 1 1 calc GR . . . .
C00R C 0.7459(10) 0.9846(7) 0.0779(5) 0.058(3) Uani 1 1 d . . . . .
H00Y H 0.7918 0.9286 0.0533 0.088 Uiso 1 1 calc GR . . . .
H H 0.7842 1.0492 0.0601 0.088 Uiso 1 1 calc GR . . . .
HA H 0.6626 1.0037 0.0714 0.088 Uiso 1 1 calc GR . . . .
C00W C 0.4999(10) 0.8602(8) 0.1398(5) 0.055(3) Uani 1 1 d . . . . .
H00Z H 0.4866 0.9380 0.1377 0.082 Uiso 1 1 calc GR . . . .
HB H 0.4222 0.8386 0.1455 0.082 Uiso 1 1 calc GR . . . .
HC H 0.5544 0.8451 0.0973 0.082 Uiso 1 1 calc GR . . . .
C00Z C 1.2531(10) 0.7112(9) 0.1109(5) 0.059(3) Uani 1 1 d . . . . .
H00 H 1.2730 0.6758 0.0727 0.088 Uiso 1 1 calc GR . . . .
HD H 1.3264 0.7034 0.1275 0.088 Uiso 1 1 calc GR . . . .
HE H 1.2211 0.7885 0.0953 0.088 Uiso 1 1 calc GR . . . .
C015 C 0.6289(10) 1.0321(7) 0.2167(6) 0.065(3) Uani 1 1 d . . . . .
H01A H 0.5493 1.0358 0.2081 0.097 Uiso 1 1 calc GR . . . .
H01B H 0.6525 1.1038 0.1986 0.097 Uiso 1 1 calc GR . . . .
H01C H 0.6249 1.0093 0.2662 0.097 Uiso 1 1 calc GR . . . .
P1 P 0.7735(4) 0.4509(3) 0.3405(2) 0.0291(9) Uani 0.5 1 d D U P A 1
P2 P 0.6997(3) 0.6818(3) 0.39003(18) 0.0237(8) Uani 0.5 1 d D U P A 1
C1 C 0.8480(12) 0.6432(9) 0.3382(6) 0.018(3) Uani 0.5 1 d D U P A 1
H1 H 0.9160 0.6654 0.3485 0.022 Uiso 0.5 1 calc R . P A 1
C2 C 0.8808(13) 0.5428(9) 0.3144(6) 0.022(3) Uani 0.5 1 d D U P A 1
H2 H 0.9679 0.5072 0.3103 0.026 Uiso 0.5 1 calc R . P A 1
C3 C 0.8907(16) 0.4001(14) 0.2119(7) 0.023(4) Uani 0.5 1 d D U P A 1
H3 H 0.9182 0.4674 0.1987 0.028 Uiso 0.5 1 calc R . P A 1
C4 C 0.909(2) 0.3407(19) 0.1636(9) 0.028(4) Uani 0.5 1 d D U P A 1
H4 H 0.9459 0.3683 0.1171 0.033 Uiso 0.5 1 calc R . P A 1
C5 C 0.874(3) 0.240(2) 0.1841(11) 0.031(5) Uani 0.5 1 d D U P A 1
H5 H 0.8795 0.2010 0.1510 0.037 Uiso 0.5 1 calc R . P A 1
C6 C 0.830(2) 0.1978(16) 0.2516(11) 0.034(5) Uani 0.5 1 d D U P A 1
H6 H 0.8157 0.1252 0.2661 0.040 Uiso 0.5 1 calc R . P A 1
C7 C 0.8071(18) 0.2582(11) 0.2987(9) 0.038(4) Uani 0.5 1 d D U P A 1
H7 H 0.7732 0.2283 0.3453 0.045 Uiso 0.5 1 calc R . P A 1
C8 C 0.8322(14) 0.3626(10) 0.2796(6) 0.024(3) Uani 0.5 1 d D U P A 1
C9 C 0.9231(15) 0.3371(12) 0.4334(8) 0.082(3) Uani 0.5 1 d . U P A 1
H9 H 0.9831 0.3769 0.4034 0.098 Uiso 0.5 1 calc R . P A 1
C10 C 0.8085(17) 0.3569(13) 0.4197(7) 0.063(5) Uani 0.5 1 d G U P A 1
C11 C 0.7207(14) 0.2987(13) 0.4637(8) 0.076(5) Uani 0.5 1 d G U P A 1
H11 H 0.6424 0.3122 0.4543 0.091 Uiso 0.5 1 calc R . P A 1
C12 C 0.7474(15) 0.2206(11) 0.5213(6) 0.065(5) Uani 0.5 1 d G U P A 1
H12 H 0.6874 0.1809 0.5513 0.079 Uiso 0.5 1 calc R . P A 1
C13 C 0.8620(16) 0.2008(11) 0.5350(7) 0.082(3) Uani 0.5 1 d G U P A 1
H13 H 0.8802 0.1475 0.5743 0.098 Uiso 0.5 1 calc R . P A 1
C14 C 0.9498(14) 0.2591(12) 0.4910(9) 0.082(3) Uani 0.5 1 d G U P A 1
H14 H 1.0281 0.2455 0.5004 0.098 Uiso 0.5 1 calc R . P A 1
C17 C 0.699(2) 0.466(2) 0.6089(7) 0.056(6) Uani 0.5 1 d D U P A 2
H17 H 0.6881 0.4213 0.6543 0.067 Uiso 0.5 1 calc R . P A 2
C16 C 0.812(2) 0.4932(17) 0.5749(8) 0.065(7) Uani 0.5 1 d DG U P A 2
H16 H 0.8777 0.4679 0.5970 0.079 Uiso 0.5 1 calc R . P A 2
C15 C 0.8273(14) 0.5579(14) 0.5086(7) 0.082(3) Uani 0.5 1 d DG U P A 2
H15 H 0.9042 0.5769 0.4853 0.098 Uiso 0.5 1 calc R . P A 2
C20 C 0.7304(13) 0.5950(15) 0.4762(6) 0.082(3) Uani 0.5 1 d DG U P A 2
C19 C 0.6177(14) 0.5673(17) 0.5102(8) 0.082(3) Uani 0.5 1 d DG U P A 2
H19 H 0.5515 0.5926 0.4881 0.098 Uiso 0.5 1 calc R . P A 2
C18 C 0.6020(19) 0.503(2) 0.5766(9) 0.062(7) Uani 0.5 1 d DG U P A 2
H18 H 0.5250 0.4836 0.5998 0.074 Uiso 0.5 1 calc R . P A 2
C21 C 0.6055(17) 0.8738(15) 0.4292(11) 0.058(4) Uani 0.5 1 d D U P A 1
H21 H 0.5319 0.8478 0.4386 0.070 Uiso 0.5 1 calc R . P A 1
C22 C 0.7136(17) 0.8138(11) 0.4008(8) 0.035(3) Uani 0.5 1 d D U P A 1
C23 C 0.8188(16) 0.8536(13) 0.3870(11) 0.044(4) Uani 0.5 1 d D U P A 1
H23 H 0.8939 0.8122 0.3694 0.053 Uiso 0.5 1 calc R . P A 1
C24 C 0.8160(19) 0.9539(17) 0.3986(16) 0.059(6) Uani 0.5 1 d D U P A 1
H24 H 0.8889 0.9821 0.3864 0.071 Uiso 0.5 1 calc R . P A 1
C25 C 0.711(2) 1.0122(17) 0.4270(15) 0.065(6) Uani 0.5 1 d D U P A 1
H25 H 0.7104 1.0802 0.4351 0.077 Uiso 0.5 1 calc R . P A 1
C26 C 0.604(2) 0.9717(15) 0.4441(12) 0.070(5) Uani 0.5 1 d D U P A 1
H26 H 0.5304 1.0103 0.4657 0.084 Uiso 0.5 1 calc R . P A 1
K002 K 0.3541(2) 0.22888(18) 0.21507(11) 0.0515(6) Uani 1 1 d D . . . .
P07A P 0.9158(4) 0.4263(3) 0.3301(2) 0.0352(10) Uani 0.5 1 d D U P A 2
P08A P 0.8429(4) 0.6525(3) 0.3901(2) 0.0330(9) Uani 0.5 1 d D U P A 2
C0AA C 0.7434(17) 0.2241(13) 0.5424(5) 0.076(3) Uani 0.5 1 d D U P A 2
H0AA H 0.7123 0.1816 0.5863 0.091 Uiso 0.5 1 calc R . P A 2
C4AA C 0.8620(16) 0.2419(13) 0.5256(6) 0.076(3) Uani 0.5 1 d DG U P A 2
H4AA H 0.9120 0.2115 0.5579 0.091 Uiso 0.5 1 calc R . P A 2
C0 C 0.9074(11) 0.3042(14) 0.4614(7) 0.087(7) Uani 0.5 1 d DG U P A 2
H0 H 0.9884 0.3163 0.4499 0.105 Uiso 0.5 1 calc R . P A 2
C4CA C 0.8342(11) 0.3486(12) 0.4141(5) 0.035(4) Uani 0.5 1 d DG U P A 2
C9AA C 0.7156(11) 0.3309(12) 0.4310(6) 0.055(4) Uani 0.5 1 d DG U P A 2
H9AA H 0.6656 0.3612 0.3987 0.066 Uiso 0.5 1 calc R . P A 2
C8AA C 0.6702(12) 0.2686(14) 0.4952(7) 0.079(5) Uani 0.5 1 d DG U P A 2
H8AA H 0.5892 0.2564 0.5067 0.095 Uiso 0.5 1 calc R . P A 2
C1AA C 0.6119(11) 0.9388(13) 0.4143(10) 0.068(5) Uani 0.5 1 d D U P A 2
H1AA H 0.5273 0.9660 0.4199 0.082 Uiso 0.5 1 calc R . P A 2
C00U C 0.6892(15) 1.0028(11) 0.4170(12) 0.058(6) Uani 0.5 1 d DG U P A 2
H2AA H 0.6575 1.0736 0.4244 0.070 Uiso 0.5 1 calc R . P A 2
C2AA C 0.8129(14) 0.9630(13) 0.4088(13) 0.067(8) Uani 0.5 1 d DG U P A 2
H2AB H 0.8657 1.0067 0.4107 0.080 Uiso 0.5 1 calc R . P A 2
C0CA C 0.8593(11) 0.8593(13) 0.3980(11) 0.060(6) Uani 0.5 1 d DG U P A 2
H0CA H 0.9438 0.8321 0.3924 0.072 Uiso 0.5 1 calc R . P A 2
C7CA C 0.7820(15) 0.7954(9) 0.3953(8) 0.045(4) Uani 0.5 1 d DG U P A 2
C3AA C 0.6583(14) 0.8351(11) 0.4035(10) 0.064(6) Uani 0.5 1 d DG U P A 2
H3AA H 0.6054 0.7914 0.4016 0.077 Uiso 0.5 1 calc R . P A 2
C1CA C 0.9049(13) 0.3432(9) 0.2742(6) 0.030(3) Uani 0.5 1 d D U P A 2
C6AA C 0.8718(13) 0.2413(9) 0.2963(7) 0.037(4) Uani 0.5 1 d DG U P A 2
H6AA H 0.8482 0.2102 0.3439 0.044 Uiso 0.5 1 calc R . P A 2
C3CA C 0.8732(19) 0.1850(13) 0.2487(11) 0.044(6) Uani 0.5 1 d DG U P A 2
H3CA H 0.8506 0.1154 0.2638 0.053 Uiso 0.5 1 calc R . P A 2
C6CA C 0.908(2) 0.231(2) 0.1790(10) 0.053(8) Uani 0.5 1 d DG U P A 2
H6CA H 0.9087 0.1920 0.1465 0.064 Uiso 0.5 1 calc R . P A 2
C13A C 0.941(2) 0.3324(19) 0.1569(6) 0.053(8) Uani 0.5 1 d DG U P A 2
H13A H 0.9645 0.3635 0.1093 0.064 Uiso 0.5 1 calc R . P A 2
C01W C 0.9394(16) 0.3887(12) 0.2045(6) 0.039(6) Uani 0.5 1 d DG U P A 2
H01W H 0.9621 0.4583 0.1894 0.047 Uiso 0.5 1 calc R . P A 2
C01F C 0.7556(14) 0.6322(11) 0.3369(7) 0.028(3) Uani 0.5 1 d D U P A 2
H01F H 0.6661 0.6580 0.3487 0.034 Uiso 0.5 1 calc R . P A 2
C5AA C 0.7962(14) 0.5387(10) 0.3063(7) 0.031(3) Uani 0.5 1 d D U P A 2
H5AA H 0.7280 0.5144 0.2977 0.037 Uiso 0.5 1 calc R . P A 2
C9CA C 0.7385(14) 0.5937(15) 0.4764(5) 0.076(3) Uani 0.5 1 d D U P A 1
C0DA C 0.6339(14) 0.5496(17) 0.5070(7) 0.076(3) Uani 0.5 1 d DG U P A 1
H0DA H 0.5752 0.5579 0.4812 0.091 Uiso 0.5 1 calc R . P A 1
C9BA C 0.6151(19) 0.493(2) 0.5754(8) 0.060(7) Uani 0.5 1 d DG U P A 1
H9BA H 0.5436 0.4632 0.5963 0.072 Uiso 0.5 1 calc R . P A 1
C8BA C 0.701(2) 0.481(2) 0.6131(6) 0.054(6) Uani 0.5 1 d DG U P A 1
H8BA H 0.6881 0.4426 0.6599 0.064 Uiso 0.5 1 calc R . P A 1
C7BA C 0.806(2) 0.5252(17) 0.5825(7) 0.058(6) Uani 0.5 1 d DG U P A 1
H7BA H 0.8643 0.5169 0.6083 0.069 Uiso 0.5 1 calc R . P A 1
C6BA C 0.8244(15) 0.5815(14) 0.5141(7) 0.076(3) Uani 0.5 1 d DG U P A 1
H6BA H 0.8959 0.6116 0.4932 0.091 Uiso 0.5 1 calc R . P A 1
O0 O 0.227(3) 0.1001(18) 0.1891(12) 0.074(5) Uani 0.3333 1 d D U P B -2
O00L O 0.518(2) 0.3253(17) 0.2322(11) 0.056(5) Uani 0.3333 1 d D U P B -2
O00T O 0.499(2) 0.3444(19) 0.0992(9) 0.060(5) Uani 0.3333 1 d D U P B -2
O00V O 0.348(3) 0.235(3) 0.0798(10) 0.086(6) Uani 0.3333 1 d D U P B -2
O00Z O 0.352(2) 0.225(2) 0.3445(9) 0.073(5) Uani 0.3333 1 d D U P B -2
O01U O 0.222(2) 0.087(2) 0.3212(11) 0.094(6) Uani 0.3333 1 d D U P B -2
C0BA C 0.451(3) 0.269(3) 0.3504(14) 0.067(6) Uani 0.3333 1 d D U P B -2
H0BA H 0.5190 0.2081 0.3587 0.080 Uiso 0.3333 1 calc R U P B -2
H0BB H 0.4235 0.3002 0.3910 0.080 Uiso 0.3333 1 calc R U P B -2
C1BA C 0.399(3) 0.291(3) 0.0299(13) 0.076(7) Uani 0.3333 1 d D U P B -2
H1BA H 0.3457 0.3634 0.0208 0.092 Uiso 0.3333 1 calc R U P B -2
H1BB H 0.4109 0.2594 -0.0096 0.092 Uiso 0.3333 1 calc R U P B -2
C01M C 0.602(3) 0.356(3) 0.1111(14) 0.064(6) Uani 0.3333 1 d D U P B -2
H01D H 0.6379 0.4111 0.0724 0.077 Uiso 0.3333 1 calc R U P B -2
H01E H 0.6595 0.2860 0.1111 0.077 Uiso 0.3333 1 calc R U P B -2
C01Q C 0.310(3) 0.145(3) 0.3963(15) 0.089(6) Uani 0.3333 1 d D U P B -2
H01G H 0.2886 0.1689 0.4398 0.107 Uiso 0.3333 1 calc R U P B -2
H01H H 0.3746 0.0800 0.4001 0.107 Uiso 0.3333 1 calc R U P B -2
C2BA C 0.496(3) 0.351(3) 0.2911(13) 0.064(6) Uani 0.3333 1 d D U P B -2
H2BA H 0.4352 0.4195 0.2898 0.077 Uiso 0.3333 1 calc R U P B -2
H2BB H 0.5712 0.3663 0.2969 0.077 Uiso 0.3333 1 calc R U P B -2
C3A C 0.206(3) 0.119(4) 0.3848(14) 0.090(6) Uani 0.3333 1 d D U P B -2
H3AB H 0.1403 0.1835 0.3859 0.107 Uiso 0.3333 1 calc R U P B -2
H3AC H 0.1788 0.0597 0.4234 0.107 Uiso 0.3333 1 calc R U P B -2
C3BA C 0.593(3) 0.386(3) 0.1754(14) 0.062(6) Uani 0.3333 1 d D U P B -2
H3BA H 0.6747 0.3742 0.1843 0.075 Uiso 0.3333 1 calc R U P B -2
H3BB H 0.5585 0.4648 0.1702 0.075 Uiso 0.3333 1 calc R U P B -2
C4BA C 0.517(3) 0.307(3) 0.0349(13) 0.070(6) Uani 0.3333 1 d D U P B -2
H4BA H 0.5495 0.3613 -0.0056 0.084 Uiso 0.3333 1 calc R U P B -2
H4BB H 0.5752 0.2374 0.0365 0.084 Uiso 0.3333 1 calc R U P B -2
C5BA C 0.165(4) 0.026(3) 0.2410(15) 0.090(7) Uani 0.3333 1 d D U P B -2
H5BA H 0.2162 -0.0474 0.2451 0.108 Uiso 0.3333 1 calc R U P B -2
H5BB H 0.0896 0.0228 0.2292 0.108 Uiso 0.3333 1 calc R U P B -2
C6A C 0.132(4) 0.060(5) 0.3141(18) 0.089(7) Uani 0.3333 1 d D U P B -2
H6AB H 0.0629 0.1208 0.3152 0.107 Uiso 0.3333 1 calc R U P B -2
H6AC H 0.1098 -0.0024 0.3520 0.107 Uiso 0.3333 1 calc R U P B -2
C7AA C 0.203(4) 0.125(4) 0.1265(15) 0.074(7) Uani 0.3333 1 d D U P B -2
H7AA H 0.1914 0.0567 0.1197 0.089 Uiso 0.3333 1 calc R U P B -2
H7AB H 0.1232 0.1735 0.1295 0.089 Uiso 0.3333 1 calc R U P B -2
C8CA C 0.273(3) 0.170(3) 0.0684(14) 0.082(6) Uani 0.3333 1 d D U P B -2
H8CA H 0.2212 0.2167 0.0368 0.098 Uiso 0.3333 1 calc R U P B -2
H8CB H 0.3257 0.1120 0.0463 0.098 Uiso 0.3333 1 calc R U P B -2
O00K O 0.5486(11) 0.3295(10) 0.1920(8) 0.068(3) Uani 0.6667 1 d D U P B -1
O00S O 0.4723(12) 0.3184(11) 0.0829(6) 0.067(3) Uani 0.6667 1 d D U P B -1
O00U O 0.3315(11) 0.1561(12) 0.1081(7) 0.074(3) Uani 0.6667 1 d D U P B -1
O00Y O 0.4096(14) 0.2700(13) 0.3234(7) 0.086(4) Uani 0.6667 1 d D U P B -1
O01T O 0.2466(14) 0.1309(12) 0.3523(7) 0.092(4) Uani 0.6667 1 d D U P B -1
O011 O 0.1793(11) 0.1017(9) 0.2408(8) 0.074(3) Uani 0.6667 1 d D U P B -1
C01D C 0.350(2) 0.219(2) 0.0527(10) 0.076(4) Uani 0.6667 1 d D U P B -1
H01I H 0.2809 0.2806 0.0524 0.091 Uiso 0.6667 1 calc R U P B -1
H01J H 0.3494 0.1822 0.0177 0.091 Uiso 0.6667 1 calc R U P B -1
C01H C 0.150(2) 0.0385(18) 0.3071(13) 0.085(5) Uani 0.6667 1 d D U P B -1
H01K H 0.2125 -0.0276 0.3138 0.102 Uiso 0.6667 1 calc R U P B -1
H01L H 0.0711 0.0160 0.3148 0.102 Uiso 0.6667 1 calc R U P B -1
C01J C 0.5320(17) 0.2903(15) 0.3086(10) 0.068(4) Uani 0.6667 1 d D U P B -1
H01M H 0.5900 0.2211 0.3082 0.082 Uiso 0.6667 1 calc R U P B -1
H01N H 0.5414 0.3204 0.3450 0.082 Uiso 0.6667 1 calc R U P B -1
C01K C 0.5593(18) 0.3667(14) 0.2422(11) 0.073(4) Uani 0.6667 1 d D U P B -1
H01O H 0.5033 0.4368 0.2434 0.087 Uiso 0.6667 1 calc R U P B -1
H01P H 0.6429 0.3799 0.2334 0.087 Uiso 0.6667 1 calc R U P B -1
C01L C 0.5761(18) 0.3515(16) 0.0737(11) 0.079(4) Uani 0.6667 1 d D U P B -1
H01Q H 0.5921 0.4018 0.0280 0.095 Uiso 0.6667 1 calc R U P B -1
H01R H 0.6427 0.2879 0.0742 0.095 Uiso 0.6667 1 calc R U P B -1
C01N C 0.195(2) 0.0531(19) 0.1886(12) 0.091(5) Uani 0.6667 1 d D U P B -1
H01S H 0.2568 -0.0134 0.1971 0.109 Uiso 0.6667 1 calc R U P B -1
H01T H 0.1184 0.0284 0.1946 0.109 Uiso 0.6667 1 calc R U P B -1
C01O C 0.5759(15) 0.4071(13) 0.1268(10) 0.064(4) Uani 0.6667 1 d D U P B -1
H01U H 0.6560 0.4269 0.1197 0.077 Uiso 0.6667 1 calc R U P B -1
H01V H 0.5136 0.4739 0.1252 0.077 Uiso 0.6667 1 calc R U P B -1
C01P C 0.366(2) 0.2212(19) 0.3887(10) 0.092(4) Uani 0.6667 1 d D U P B -1
H01X H 0.3617 0.2687 0.4190 0.111 Uiso 0.6667 1 calc R U P B -1
H01Y H 0.4212 0.1524 0.4025 0.111 Uiso 0.6667 1 calc R U P B -1
C01R C 0.462(2) 0.266(2) 0.0299(10) 0.087(5) Uani 0.6667 1 d D U P B -1
H01Z H 0.4603 0.3209 -0.0140 0.105 Uiso 0.6667 1 calc R U P B -1
HF H 0.5331 0.2082 0.0223 0.105 Uiso 0.6667 1 calc R U P B -1
C2CA C 0.2470(19) 0.1989(15) 0.3969(10) 0.084(4) Uani 0.6667 1 d D U P B -1
H2CA H 0.1905 0.2683 0.3864 0.101 Uiso 0.6667 1 calc R U P B -1
H2CB H 0.2176 0.1619 0.4452 0.101 Uiso 0.6667 1 calc R U P B -1
C5CA C 0.142(2) 0.1104(16) 0.3608(12) 0.092(5) Uani 0.6667 1 d D U P B -1
H5CA H 0.0833 0.1788 0.3522 0.110 Uiso 0.6667 1 calc R U P B -1
H5CB H 0.1152 0.0693 0.4085 0.110 Uiso 0.6667 1 calc R U P B -1
C018 C 0.2275(19) 0.101(2) 0.1216(12) 0.080(5) Uani 0.6667 1 d D U P B -1
H01 H 0.1579 0.1543 0.1070 0.096 Uiso 0.6667 1 calc R U P B -1
HG H 0.2496 0.0452 0.0944 0.096 Uiso 0.6667 1 calc R U P B -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 2.001(6) . ?
Fe1 N2 1.997(6) . ?
Fe1 C1 2.116(12) . ?
Fe1 C2 2.152(12) . ?
Fe1 C01F 2.116(14) . ?
Fe1 C5AA 2.136(14) . ?
Si1 N1 1.710(7) . ?
Si1 C00M 1.894(10) . ?
Si1 C00P 1.865(9) . ?
Si1 C00Z 1.885(10) . ?
Si2 N1 1.710(6) . ?
Si2 C00D 1.876(8) . ?
Si2 C00G 1.883(8) . ?
Si2 C00N 1.884(9) . ?
Si3 N2 1.703(6) . ?
Si3 C00F 1.873(10) . ?
Si3 C00R 1.901(10) . ?
Si3 C015 1.885(10) . ?
Si4 N2 1.701(7) . ?
Si4 C00E 1.874(9) . ?
Si4 C00O 1.854(9) . ?
Si4 C00W 1.882(10) . ?
C00D H00A 0.9800 . ?
C00D H00B 0.9800 . ?
C00D H00C 0.9800 . ?
C00E H00D 0.9800 . ?
C00E H00E 0.9800 . ?
C00E H00F 0.9800 . ?
C00F H00G 0.9800 . ?
C00F H00H 0.9800 . ?
C00F H00I 0.9800 . ?
C00G H00J 0.9800 . ?
C00G H00K 0.9800 . ?
C00G H00L 0.9800 . ?
C00M H00M 0.9800 . ?
C00M H00N 0.9800 . ?
C00M H00O 0.9800 . ?
C00M K002 3.480(10) 1_655 ?
C00N H00P 0.9800 . ?
C00N H00Q 0.9800 . ?
C00N H00R 0.9800 . ?
C00O H00S 0.9800 . ?
C00O H00T 0.9800 . ?
C00O H00U 0.9800 . ?
C00P H00V 0.9800 . ?
C00P H00W 0.9800 . ?
C00P H00X 0.9800 . ?
C00R H00Y 0.9800 . ?
C00R H 0.9800 . ?
C00R HA 0.9800 . ?
C00W H00Z 0.9800 . ?
C00W HB 0.9800 . ?
C00W HC 0.9800 . ?
C00Z H00 0.9800 . ?
C00Z HD 0.9800 . ?
C00Z HE 0.9800 . ?
C015 H01A 0.9800 . ?
C015 H01B 0.9800 . ?
C015 H01C 0.9800 . ?
P1 C2 1.812(13) . ?
P1 C8 1.842(12) . ?
P1 C10 1.838(10) . ?
P2 C1 1.811(13) . ?
P2 C22 1.851(12) . ?
P2 C9CA 1.945(10) . ?
C1 H1 1.0000 . ?
C1 C2 1.462(15) . ?
C2 H2 1.0000 . ?
C3 H3 0.9500 . ?
C3 C4 1.382(14) . ?
C3 C8 1.393(14) . ?
C4 H4 0.9500 . ?
C4 C5 1.388(14) . ?
C5 H5 0.9500 . ?
C5 C6 1.358(15) . ?
C6 H6 0.9500 . ?
C6 C7 1.362(15) . ?
C7 H7 0.9500 . ?
C7 C8 1.387(14) . ?
C9 H9 0.9500 . ?
C9 C10 1.3900 . ?
C9 C14 1.3900 . ?
C10 C11 1.3900 . ?
C11 H11 0.9500 . ?
C11 C12 1.3900 . ?
C12 H12 0.9500 . ?
C12 C13 1.3900 . ?
C13 H13 0.9500 . ?
C13 C14 1.3900 . ?
C14 H14 0.9500 . ?
C17 H17 0.9500 . ?
C17 C16 1.3900 . ?
C17 C18 1.3900 . ?
C16 H16 0.9500 . ?
C16 C15 1.3900 . ?
C15 H15 0.9500 . ?
C15 C20 1.3900 . ?
C20 C19 1.3900 . ?
C20 P08A 1.983(11) . ?
C19 H19 0.9500 . ?
C19 C18 1.3900 . ?
C18 H18 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.390(16) . ?
C21 C26 1.394(16) . ?
C22 C23 1.373(16) . ?
C23 H23 0.9500 . ?
C23 C24 1.391(16) . ?
C24 H24 0.9500 . ?
C24 C25 1.358(17) . ?
C25 H25 0.9500 . ?
C25 C26 1.390(17) . ?
C26 H26 0.9500 . ?
K002 O0 2.739(16) . ?
K002 O00L 2.676(15) . ?
K002 O00T 2.812(16) . ?
K002 O00V 2.820(17) . ?
K002 O00Z 2.679(16) . ?
K002 O01U 2.803(19) . ?
K002 O00K 2.755(11) . ?
K002 O00S 2.780(11) . ?
K002 O00U 2.759(11) . ?
K002 O00Y 2.737(12) . ?
K002 O01T 2.851(14) . ?
K002 O011 2.781(11) . ?
P07A C4CA 1.883(9) . ?
P07A C1CA 1.852(10) . ?
P07A C5AA 1.821(13) . ?
P08A C7CA 1.853(10) . ?
P08A C01F 1.805(13) . ?
C0AA H0AA 0.9500 . ?
C0AA C4AA 1.3900 . ?
C0AA C8AA 1.3900 . ?
C4AA H4AA 0.9500 . ?
C4AA C0 1.3900 . ?
C0 H0 0.9500 . ?
C0 C4CA 1.3900 . ?
C4CA C9AA 1.3900 . ?
C9AA H9AA 0.9500 . ?
C9AA C8AA 1.3900 . ?
C8AA H8AA 0.9500 . ?
C1AA H1AA 0.9500 . ?
C1AA C00U 1.3900 . ?
C1AA C3AA 1.3900 . ?
C00U H2AA 0.9500 . ?
C00U C2AA 1.3900 . ?
C2AA H2AB 0.9500 . ?
C2AA C0CA 1.3900 . ?
C0CA H0CA 0.9500 . ?
C0CA C7CA 1.3900 . ?
C7CA C3AA 1.3900 . ?
C3AA H3AA 0.9500 . ?
C1CA C6AA 1.3900 . ?
C1CA C01W 1.3900 . ?
C6AA H6AA 0.9500 . ?
C6AA C3CA 1.3900 . ?
C3CA H3CA 0.9500 . ?
C3CA C6CA 1.3900 . ?
C6CA H6CA 0.9500 . ?
C6CA C13A 1.3900 . ?
C13A H13A 0.9500 . ?
C13A C01W 1.3900 . ?
C01W H01W 0.9500 . ?
C01F H01F 1.0000 . ?
C01F C5AA 1.456(16) . ?
C5AA H5AA 1.0000 . ?
C9CA C0DA 1.3900 . ?
C9CA C6BA 1.3900 . ?
C0DA H0DA 0.9500 . ?
C0DA C9BA 1.3900 . ?
C9BA H9BA 0.9500 . ?
C9BA C8BA 1.3900 . ?
C8BA H8BA 0.9500 . ?
C8BA C7BA 1.3900 . ?
C7BA H7BA 0.9500 . ?
C7BA C6BA 1.3900 . ?
C6BA H6BA 0.9500 . ?
O0 C5BA 1.39(3) . ?
O0 C7AA 1.34(3) . ?
O00L C2BA 1.31(2) . ?
O00L C3BA 1.43(3) . ?
O00T C01M 1.34(3) . ?
O00T C4BA 1.51(3) . ?
O00V C1BA 1.19(3) . ?
O00V C8CA 1.47(3) . ?
O00Z C0BA 1.45(3) . ?
O00Z C01Q 1.34(3) . ?
O01U C3A 1.45(3) . ?
O01U C6A 1.24(3) . ?
C0BA H0BA 0.9900 . ?
C0BA H0BB 0.9900 . ?
C0BA C2BA 1.46(3) . ?
C1BA H1BA 0.9900 . ?
C1BA H1BB 0.9900 . ?
C1BA C4BA 1.48(3) . ?
C01M H01D 0.9900 . ?
C01M H01E 0.9900 . ?
C01M C3BA 1.48(3) . ?
C01Q H01G 0.9900 . ?
C01Q H01H 0.9900 . ?
C01Q C3A 1.43(3) . ?
C2BA H2BA 0.9900 . ?
C2BA H2BB 0.9900 . ?
C3A H3AB 0.9900 . ?
C3A H3AC 0.9900 . ?
C3BA H3BA 0.9900 . ?
C3BA H3BB 0.9900 . ?
C4BA H4BA 0.9900 . ?
C4BA H4BB 0.9900 . ?
C5BA H5BA 0.9900 . ?
C5BA H5BB 0.9900 . ?
C5BA C6A 1.63(4) . ?
C6A H6AB 0.9900 . ?
C6A H6AC 0.9900 . ?
C7AA H7AA 0.9900 . ?
C7AA H7AB 0.9900 . ?
C7AA C8CA 1.33(4) . ?
C8CA H8CA 0.9900 . ?
C8CA H8CB 0.9900 . ?
O00K C01K 1.32(2) . ?
O00K C01O 1.45(2) . ?
O00S C01L 1.33(2) . ?
O00S C01R 1.50(2) . ?
O00U C01D 1.21(3) . ?
O00U C018 1.48(3) . ?
O00Y C01J 1.45(2) . ?
O00Y C01P 1.34(2) . ?
O01T C2CA 1.46(3) . ?
O01T C5CA 1.26(3) . ?
O011 C01H 1.39(3) . ?
O011 C01N 1.36(2) . ?
C01D H01I 0.9900 . ?
C01D H01J 0.9900 . ?
C01D C01R 1.47(3) . ?
C01H H01K 0.9900 . ?
C01H H01L 0.9900 . ?
C01H C5CA 1.63(4) . ?
C01J H01M 0.9900 . ?
C01J H01N 0.9900 . ?
C01J C01K 1.46(3) . ?
C01K H01O 0.9900 . ?
C01K H01P 0.9900 . ?
C01L H01Q 0.9900 . ?
C01L H01R 0.9900 . ?
C01L C01O 1.49(2) . ?
C01N H01S 0.9900 . ?
C01N H01T 0.9900 . ?
C01N C018 1.35(3) . ?
C01O H01U 0.9900 . ?
C01O H01V 0.9900 . ?
C01P H01X 0.9900 . ?
C01P H01Y 0.9900 . ?
C01P C2CA 1.44(3) . ?
C01R H01Z 0.9900 . ?
C01R HF 0.9900 . ?
C2CA H2CA 0.9900 . ?
C2CA H2CB 0.9900 . ?
C5CA H5CA 0.9900 . ?
C5CA H5CB 0.9900 . ?
C018 H01 0.9900 . ?
C018 HG 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 C1 120.2(4) . . ?
N1 Fe1 C2 100.8(4) . . ?
N1 Fe1 C01F 146.0(4) . . ?
N1 Fe1 C5AA 116.9(4) . . ?
N2 Fe1 N1 116.4(3) . . ?
N2 Fe1 C1 115.6(4) . . ?
N2 Fe1 C2 142.4(4) . . ?
N2 Fe1 C01F 97.4(4) . . ?
N2 Fe1 C5AA 119.0(4) . . ?
C1 Fe1 C2 40.1(4) . . ?
C01F Fe1 C5AA 40.1(4) . . ?
N1 Si1 C00M 113.5(4) . . ?
N1 Si1 C00P 113.2(4) . . ?
N1 Si1 C00Z 114.2(4) . . ?
C00P Si1 C00M 108.0(5) . . ?
C00P Si1 C00Z 103.3(4) . . ?
C00Z Si1 C00M 103.8(5) . . ?
N1 Si2 C00D 111.5(4) . . ?
N1 Si2 C00G 113.7(4) . . ?
N1 Si2 C00N 114.1(4) . . ?
C00D Si2 C00G 105.3(4) . . ?
C00D Si2 C00N 107.2(4) . . ?
C00G Si2 C00N 104.4(4) . . ?
N2 Si3 C00F 111.8(4) . . ?
N2 Si3 C00R 113.1(4) . . ?
N2 Si3 C015 111.9(4) . . ?
C00F Si3 C00R 106.4(5) . . ?
C00F Si3 C015 107.5(4) . . ?
C015 Si3 C00R 105.6(5) . . ?
N2 Si4 C00E 115.5(4) . . ?
N2 Si4 C00O 113.2(4) . . ?
N2 Si4 C00W 112.4(4) . . ?
C00E Si4 C00W 105.7(4) . . ?
C00O Si4 C00E 104.0(5) . . ?
C00O Si4 C00W 105.0(5) . . ?
Si1 N1 Fe1 120.9(3) . . ?
Si2 N1 Fe1 120.1(3) . . ?
Si2 N1 Si1 119.0(4) . . ?
Si3 N2 Fe1 118.2(4) . . ?
Si4 N2 Fe1 121.4(3) . . ?
Si4 N2 Si3 120.3(4) . . ?
Si2 C00D H00A 109.5 . . ?
Si2 C00D H00B 109.5 . . ?
Si2 C00D H00C 109.5 . . ?
H00A C00D H00B 109.5 . . ?
H00A C00D H00C 109.5 . . ?
H00B C00D H00C 109.5 . . ?
Si4 C00E H00D 109.5 . . ?
Si4 C00E H00E 109.5 . . ?
Si4 C00E H00F 109.5 . . ?
H00D C00E H00E 109.5 . . ?
H00D C00E H00F 109.5 . . ?
H00E C00E H00F 109.5 . . ?
Si3 C00F H00G 109.5 . . ?
Si3 C00F H00H 109.5 . . ?
Si3 C00F H00I 109.5 . . ?
H00G C00F H00H 109.5 . . ?
H00G C00F H00I 109.5 . . ?
H00H C00F H00I 109.5 . . ?
Si2 C00G H00J 109.5 . . ?
Si2 C00G H00K 109.5 . . ?
Si2 C00G H00L 109.5 . . ?
H00J C00G H00K 109.5 . . ?
H00J C00G H00L 109.5 . . ?
H00K C00G H00L 109.5 . . ?
Si1 C00M H00M 109.5 . . ?
Si1 C00M H00N 109.5 . . ?
Si1 C00M H00O 109.5 . . ?
Si1 C00M K002 170.3(5) . 1_655 ?
H00M C00M H00N 109.5 . . ?
H00M C00M H00O 109.5 . . ?
H00N C00M H00O 109.5 . . ?
K002 C00M H00M 76.5 1_655 . ?
K002 C00M H00N 74.6 1_655 . ?
K002 C00M H00O 60.9 1_655 . ?
Si2 C00N H00P 109.5 . . ?
Si2 C00N H00Q 109.5 . . ?
Si2 C00N H00R 109.5 . . ?
H00P C00N H00Q 109.5 . . ?
H00P C00N H00R 109.5 . . ?
H00Q C00N H00R 109.5 . . ?
Si4 C00O H00S 109.5 . . ?
Si4 C00O H00T 109.5 . . ?
Si4 C00O H00U 109.5 . . ?
H00S C00O H00T 109.5 . . ?
H00S C00O H00U 109.5 . . ?
H00T C00O H00U 109.5 . . ?
Si1 C00P H00V 109.5 . . ?
Si1 C00P H00W 109.5 . . ?
Si1 C00P H00X 109.5 . . ?
H00V C00P H00W 109.5 . . ?
H00V C00P H00X 109.5 . . ?
H00W C00P H00X 109.5 . . ?
Si3 C00R H00Y 109.5 . . ?
Si3 C00R H 109.5 . . ?
Si3 C00R HA 109.5 . . ?
H00Y C00R H 109.5 . . ?
H00Y C00R HA 109.5 . . ?
H C00R HA 109.5 . . ?
Si4 C00W H00Z 109.5 . . ?
Si4 C00W HB 109.5 . . ?
Si4 C00W HC 109.5 . . ?
H00Z C00W HB 109.5 . . ?
H00Z C00W HC 109.5 . . ?
HB C00W HC 109.5 . . ?
Si1 C00Z H00 109.5 . . ?
Si1 C00Z HD 109.5 . . ?
Si1 C00Z HE 109.5 . . ?
H00 C00Z HD 109.5 . . ?
H00 C00Z HE 109.5 . . ?
HD C00Z HE 109.5 . . ?
Si3 C015 H01A 109.5 . . ?
Si3 C015 H01B 109.5 . . ?
Si3 C015 H01C 109.5 . . ?
H01A C015 H01B 109.5 . . ?
H01A C015 H01C 109.5 . . ?
H01B C015 H01C 109.5 . . ?
C2 P1 C8 103.5(6) . . ?
C2 P1 C10 104.8(7) . . ?
C10 P1 C8 101.2(8) . . ?
C1 P2 C22 101.0(7) . . ?
C1 P2 C9CA 95.0(6) . . ?
C22 P2 C9CA 97.0(8) . . ?
Fe1 C1 H1 114.9 . . ?
P2 C1 Fe1 111.2(6) . . ?
P2 C1 H1 114.9 . . ?
C2 C1 Fe1 71.3(7) . . ?
C2 C1 P2 121.8(10) . . ?
C2 C1 H1 114.9 . . ?
Fe1 C2 H2 115.3 . . ?
P1 C2 Fe1 114.5(7) . . ?
P1 C2 H2 115.3 . . ?
C1 C2 Fe1 68.7(7) . . ?
C1 C2 P1 119.4(10) . . ?
C1 C2 H2 115.3 . . ?
C4 C3 H3 119.5 . . ?
C4 C3 C8 121.0(12) . . ?
C8 C3 H3 119.5 . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 119.0(13) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0(13) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 119.7 . . ?
C5 C6 C7 120.7(13) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 H7 119.5 . . ?
C6 C7 C8 121.1(13) . . ?
C8 C7 H7 119.5 . . ?
C3 C8 P1 122.4(10) . . ?
C7 C8 P1 119.7(10) . . ?
C7 C8 C3 117.5(11) . . ?
C10 C9 H9 120.0 . . ?
C10 C9 C14 120.0 . . ?
C14 C9 H9 120.0 . . ?
C9 C10 P1 121.3(10) . . ?
C11 C10 P1 118.5(10) . . ?
C11 C10 C9 120.0 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.0 . . ?
C14 C13 H13 120.0 . . ?
C9 C14 H14 120.0 . . ?
C13 C14 C9 120.0 . . ?
C13 C14 H14 120.0 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C16 H16 120.0 . . ?
C17 C16 C15 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C15 H15 120.0 . . ?
C20 C15 C16 120.0 . . ?
C20 C15 H15 120.0 . . ?
C15 C20 C19 120.0 . . ?
C15 C20 P08A 89.2(7) . . ?
C19 C20 P08A 149.9(8) . . ?
C20 C19 H19 120.0 . . ?
C20 C19 C18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.0 . . ?
C19 C18 H18 120.0 . . ?
C22 C21 H21 119.6 . . ?
C22 C21 C26 120.8(16) . . ?
C26 C21 H21 119.6 . . ?
C21 C22 P2 114.7(13) . . ?
C23 C22 P2 126.6(12) . . ?
C23 C22 C21 118.6(13) . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.5(15) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 119.5 . . ?
C25 C24 C23 121.0(17) . . ?
C25 C24 H24 119.5 . . ?
C24 C25 H25 120.2 . . ?
C24 C25 C26 119.6(17) . . ?
C26 C25 H25 120.2 . . ?
C21 C26 H26 120.3 . . ?
C25 C26 C21 119.4(17) . . ?
C25 C26 H26 120.3 . . ?
O0 K002 O00T 115.5(7) . . ?
O0 K002 O00V 58.8(7) . . ?
O0 K002 O01U 58.4(7) . . ?
O00L K002 O0 168.3(8) . . ?
O00L K002 O00T 60.8(6) . . ?
O00L K002 O00V 117.8(7) . . ?
O00L K002 O00Z 63.5(7) . . ?
O00L K002 O01U 123.8(7) . . ?
O00T K002 O00V 57.1(7) . . ?
O00Z K002 O0 120.2(7) . . ?
O00Z K002 O00T 124.0(7) . . ?
O00Z K002 O00V 178.2(8) . . ?
O00Z K002 O01U 61.8(7) . . ?
O01U K002 O00T 171.4(8) . . ?
O01U K002 O00V 117.2(8) . . ?
O00K K002 O00S 58.7(4) . . ?
O00K K002 O00U 116.9(4) . . ?
O00K K002 O01T 119.0(5) . . ?
O00K K002 O011 172.4(4) . . ?
O00S K002 O01T 176.6(4) . . ?
O00S K002 O011 122.3(4) . . ?
O00U K002 O00S 61.6(4) . . ?
O00U K002 O01T 119.6(5) . . ?
O00U K002 O011 61.9(4) . . ?
O00Y K002 O00K 60.7(5) . . ?
O00Y K002 O00S 118.7(5) . . ?
O00Y K002 O00U 169.7(4) . . ?
O00Y K002 O01T 59.5(5) . . ?
O00Y K002 O011 118.9(5) . . ?
O011 K002 O01T 59.6(5) . . ?
C1CA P07A C4CA 98.4(7) . . ?
C5AA P07A C4CA 101.6(7) . . ?
C5AA P07A C1CA 96.6(6) . . ?
C7CA P08A C20 92.9(9) . . ?
C01F P08A C20 93.0(7) . . ?
C01F P08A C7CA 102.5(6) . . ?
C4AA C0AA H0AA 120.0 . . ?
C4AA C0AA C8AA 120.0 . . ?
C8AA C0AA H0AA 120.0 . . ?
C0AA C4AA H4AA 120.0 . . ?
C0 C4AA C0AA 120.0 . . ?
C0 C4AA H4AA 120.0 . . ?
C4AA C0 H0 120.0 . . ?
C4AA C0 C4CA 120.0 . . ?
C4CA C0 H0 120.0 . . ?
C0 C4CA P07A 112.7(7) . . ?
C9AA C4CA P07A 127.3(7) . . ?
C9AA C4CA C0 120.0 . . ?
C4CA C9AA H9AA 120.0 . . ?
C8AA C9AA C4CA 120.0 . . ?
C8AA C9AA H9AA 120.0 . . ?
C0AA C8AA H8AA 120.0 . . ?
C9AA C8AA C0AA 120.0 . . ?
C9AA C8AA H8AA 120.0 . . ?
C00U C1AA H1AA 120.0 . . ?
C00U C1AA C3AA 120.0 . . ?
C3AA C1AA H1AA 120.0 . . ?
C1AA C00U H2AA 120.0 . . ?
C2AA C00U C1AA 120.0 . . ?
C2AA C00U H2AA 120.0 . . ?
C00U C2AA H2AB 120.0 . . ?
C00U C2AA C0CA 120.0 . . ?
C0CA C2AA H2AB 120.0 . . ?
C2AA C0CA H0CA 120.0 . . ?
C2AA C0CA C7CA 120.0 . . ?
C7CA C0CA H0CA 120.0 . . ?
C0CA C7CA P08A 119.3(9) . . ?
C3AA C7CA P08A 120.4(9) . . ?
C3AA C7CA C0CA 120.0 . . ?
C1AA C3AA H3AA 120.0 . . ?
C7CA C3AA C1AA 120.0 . . ?
C7CA C3AA H3AA 120.0 . . ?
C6AA C1CA P07A 125.8(7) . . ?
C6AA C1CA C01W 120.0 . . ?
C01W C1CA P07A 114.1(7) . . ?
C1CA C6AA H6AA 120.0 . . ?
C3CA C6AA C1CA 120.0 . . ?
C3CA C6AA H6AA 120.0 . . ?
C6AA C3CA H3CA 120.0 . . ?
C6CA C3CA C6AA 120.0 . . ?
C6CA C3CA H3CA 120.0 . . ?
C3CA C6CA H6CA 120.0 . . ?
C3CA C6CA C13A 120.0 . . ?
C13A C6CA H6CA 120.0 . . ?
C6CA C13A H13A 120.0 . . ?
C6CA C13A C01W 120.0 . . ?
C01W C13A H13A 120.0 . . ?
C1CA C01W H01W 120.0 . . ?
C13A C01W C1CA 120.0 . . ?
C13A C01W H01W 120.0 . . ?
Fe1 C01F H01F 116.5 . . ?
P08A C01F Fe1 108.3(7) . . ?
P08A C01F H01F 116.5 . . ?
C5AA C01F Fe1 70.7(8) . . ?
C5AA C01F P08A 119.4(11) . . ?
C5AA C01F H01F 116.5 . . ?
Fe1 C5AA H5AA 112.7 . . ?
P07A C5AA Fe1 119.2(8) . . ?
P07A C5AA H5AA 112.7 . . ?
C01F C5AA Fe1 69.2(8) . . ?
C01F C5AA P07A 123.7(11) . . ?
C01F C5AA H5AA 112.7 . . ?
C0DA C9CA P2 100.9(8) . . ?
C0DA C9CA C6BA 120.0 . . ?
C6BA C9CA P2 138.0(8) . . ?
C9CA C0DA H0DA 120.0 . . ?
C9BA C0DA C9CA 120.0 . . ?
C9BA C0DA H0DA 120.0 . . ?
C0DA C9BA H9BA 120.0 . . ?
C0DA C9BA C8BA 120.0 . . ?
C8BA C9BA H9BA 120.0 . . ?
C9BA C8BA H8BA 120.0 . . ?
C9BA C8BA C7BA 120.0 . . ?
C7BA C8BA H8BA 120.0 . . ?
C8BA C7BA H7BA 120.0 . . ?
C6BA C7BA C8BA 120.0 . . ?
C6BA C7BA H7BA 120.0 . . ?
C9CA C6BA H6BA 120.0 . . ?
C7BA C6BA C9CA 120.0 . . ?
C7BA C6BA H6BA 120.0 . . ?
C5BA O0 K002 122.4(16) . . ?
C7AA O0 K002 117.7(18) . . ?
C7AA O0 C5BA 118(2) . . ?
C2BA O00L K002 116.3(17) . . ?
C2BA O00L C3BA 116.9(18) . . ?
C3BA O00L K002 121.6(15) . . ?
C01M O00T K002 113.1(17) . . ?
C01M O00T C4BA 114.0(19) . . ?
C4BA O00T K002 114.0(16) . . ?
C1BA O00V K002 125(2) . . ?
C1BA O00V C8CA 116(2) . . ?
C8CA O00V K002 119.4(16) . . ?
C0BA O00Z K002 113.4(16) . . ?
C01Q O00Z K002 120.4(19) . . ?
C01Q O00Z C0BA 117.9(19) . . ?
C3A O01U K002 108.3(18) . . ?
C6A O01U K002 122(2) . . ?
C6A O01U C3A 115(2) . . ?
K002 C0BA H0BA 105.1 . . ?
K002 C0BA H0BB 143.5 . . ?
O00Z C0BA K002 44.3(11) . . ?
O00Z C0BA H0BA 108.4 . . ?
O00Z C0BA H0BB 108.4 . . ?
O00Z C0BA C2BA 115(2) . . ?
H0BA C0BA H0BB 107.5 . . ?
C2BA C0BA K002 75.7(13) . . ?
C2BA C0BA H0BA 108.4 . . ?
C2BA C0BA H0BB 108.4 . . ?
O00V C1BA H1BA 108.8 . . ?
O00V C1BA H1BB 108.8 . . ?
O00V C1BA C4BA 114(3) . . ?
H1BA C1BA H1BB 107.7 . . ?
C4BA C1BA H1BA 108.8 . . ?
C4BA C1BA H1BB 108.8 . . ?
O00T C01M H01D 108.1 . . ?
O00T C01M H01E 108.1 . . ?
O00T C01M C3BA 117(2) . . ?
H01D C01M H01E 107.3 . . ?
C3BA C01M H01D 108.1 . . ?
C3BA C01M H01E 108.1 . . ?
O00Z C01Q H01G 109.6 . . ?
O00Z C01Q H01H 109.6 . . ?
O00Z C01Q C3A 110(2) . . ?
H01G C01Q H01H 108.1 . . ?
C3A C01Q H01G 109.6 . . ?
C3A C01Q H01H 109.6 . . ?
O00L C2BA C0BA 114(2) . . ?
O00L C2BA H2BA 108.7 . . ?
O00L C2BA H2BB 108.7 . . ?
C0BA C2BA H2BA 108.7 . . ?
C0BA C2BA H2BB 108.7 . . ?
H2BA C2BA H2BB 107.6 . . ?
K002 C3A H3AB 93.4 . . ?
K002 C3A H3AC 153.9 . . ?
O01U C3A K002 48.8(13) . . ?
O01U C3A H3AB 108.2 . . ?
O01U C3A H3AC 108.2 . . ?
C01Q C3A K002 78.8(16) . . ?
C01Q C3A O01U 116(3) . . ?
C01Q C3A H3AB 108.2 . . ?
C01Q C3A H3AC 108.2 . . ?
H3AB C3A H3AC 107.4 . . ?
O00L C3BA C01M 112(2) . . ?
O00L C3BA H3BA 109.3 . . ?
O00L C3BA H3BB 109.3 . . ?
C01M C3BA H3BA 109.3 . . ?
C01M C3BA H3BB 109.3 . . ?
H3BA C3BA H3BB 108.0 . . ?
O00T C4BA H4BA 110.0 . . ?
O00T C4BA H4BB 110.0 . . ?
C1BA C4BA O00T 109(2) . . ?
C1BA C4BA H4BA 110.0 . . ?
C1BA C4BA H4BB 110.0 . . ?
H4BA C4BA H4BB 108.4 . . ?
O0 C5BA H5BA 109.5 . . ?
O0 C5BA H5BB 109.5 . . ?
O0 C5BA C6A 111(3) . . ?
H5BA C5BA H5BB 108.1 . . ?
C6A C5BA H5BA 109.5 . . ?
C6A C5BA H5BB 109.5 . . ?
O01U C6A C5BA 109(3) . . ?
O01U C6A H6AB 109.8 . . ?
O01U C6A H6AC 109.8 . . ?
C5BA C6A H6AB 109.8 . . ?
C5BA C6A H6AC 109.8 . . ?
H6AB C6A H6AC 108.3 . . ?
O0 C7AA H7AA 105.8 . . ?
O0 C7AA H7AB 105.8 . . ?
H7AA C7AA H7AB 106.2 . . ?
C8CA C7AA O0 126(3) . . ?
C8CA C7AA H7AA 105.8 . . ?
C8CA C7AA H7AB 105.8 . . ?
O00V C8CA H8CA 109.3 . . ?
O00V C8CA H8CB 109.3 . . ?
C7AA C8CA O00V 112(3) . . ?
C7AA C8CA H8CA 109.3 . . ?
C7AA C8CA H8CB 109.3 . . ?
H8CA C8CA H8CB 107.9 . . ?
C01K O00K K002 117.6(13) . . ?
C01K O00K C01O 110.4(13) . . ?
C01O O00K K002 117.2(10) . . ?
C01L O00S K002 119.2(12) . . ?
C01L O00S C01R 116.8(14) . . ?
C01R O00S K002 113.6(11) . . ?
C01D O00U K002 114.2(13) . . ?
C01D O00U C018 115.1(15) . . ?
C018 O00U K002 116.3(11) . . ?
C01J O00Y K002 113.0(10) . . ?
C01P O00Y K002 122.3(14) . . ?
C01P O00Y C01J 115.5(14) . . ?
C2CA O01T K002 108.6(11) . . ?
C5CA O01T K002 115.2(15) . . ?
C5CA O01T C2CA 111.5(15) . . ?
C01H O011 K002 116.9(13) . . ?
C01N O011 K002 111.4(12) . . ?
C01N O011 C01H 116.8(15) . . ?
O00U C01D H01I 107.5 . . ?
O00U C01D H01J 107.5 . . ?
O00U C01D C01R 119.4(19) . . ?
H01I C01D H01J 107.0 . . ?
C01R C01D H01I 107.5 . . ?
C01R C01D H01J 107.5 . . ?
O011 C01H H01K 110.0 . . ?
O011 C01H H01L 110.0 . . ?
O011 C01H C5CA 108.4(17) . . ?
H01K C01H H01L 108.4 . . ?
C5CA C01H H01K 110.0 . . ?
C5CA C01H H01L 110.0 . . ?
O00Y C01J H01M 109.5 . . ?
O00Y C01J H01N 109.5 . . ?
O00Y C01J C01K 110.8(14) . . ?
H01M C01J H01N 108.1 . . ?
C01K C01J H01M 109.5 . . ?
C01K C01J H01N 109.5 . . ?
O00K C01K C01J 111.6(15) . . ?
O00K C01K H01O 109.3 . . ?
O00K C01K H01P 109.3 . . ?
C01J C01K H01O 109.3 . . ?
C01J C01K H01P 109.3 . . ?
H01O C01K H01P 108.0 . . ?
O00S C01L H01Q 109.0 . . ?
O00S C01L H01R 109.0 . . ?
O00S C01L C01O 113.0(16) . . ?
H01Q C01L H01R 107.8 . . ?
C01O C01L H01Q 109.0 . . ?
C01O C01L H01R 109.0 . . ?
O011 C01N H01S 106.1 . . ?
O011 C01N H01T 106.1 . . ?
H01S C01N H01T 106.3 . . ?
C018 C01N O011 125(2) . . ?
C018 C01N H01S 106.1 . . ?
C018 C01N H01T 106.1 . . ?
O00K C01O C01L 105.6(14) . . ?
O00K C01O H01U 110.6 . . ?
O00K C01O H01V 110.6 . . ?
C01L C01O H01U 110.6 . . ?
C01L C01O H01V 110.6 . . ?
H01U C01O H01V 108.7 . . ?
O00Y C01P H01X 109.5 . . ?
O00Y C01P H01Y 109.5 . . ?
O00Y C01P C2CA 110.9(18) . . ?
H01X C01P H01Y 108.0 . . ?
C2CA C01P H01X 109.5 . . ?
C2CA C01P H01Y 109.5 . . ?
O00S C01R H01Z 109.6 . . ?
O00S C01R HF 109.6 . . ?
C01D C01R O00S 110.1(14) . . ?
C01D C01R H01Z 109.6 . . ?
C01D C01R HF 109.6 . . ?
H01Z C01R HF 108.2 . . ?
O01T C2CA H2CA 109.2 . . ?
O01T C2CA H2CB 109.2 . . ?
C01P C2CA O01T 112.1(16) . . ?
C01P C2CA H2CA 109.2 . . ?
C01P C2CA H2CB 109.2 . . ?
H2CA C2CA H2CB 107.9 . . ?
O01T C5CA C01H 107.8(18) . . ?
O01T C5CA H5CA 110.1 . . ?
O01T C5CA H5CB 110.1 . . ?
C01H C5CA H5CA 110.1 . . ?
C01H C5CA H5CB 110.1 . . ?
H5CA C5CA H5CB 108.5 . . ?
O00U C018 H01 109.4 . . ?
O00U C018 HG 109.4 . . ?
C01N C018 O00U 111(2) . . ?
C01N C018 H01 109.4 . . ?
C01N C018 HG 109.4 . . ?
H01 C018 HG 108.0 . . ?

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

data_k18c6_feppbz_hmds
_database_code_depnum_ccdc_archive 'CCDC 1858802'
loop_
_audit_author_name
_audit_author_address
'Igor Mueller'
;Philipps University Marburg
Germany
;
_audit_update_record             
;
2019-11-08 deposited with the CCDC.	2020-01-20 downloaded from the CCDC.
;
_audit_creation_date             2019-11-06
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H42 Fe N P2 Si2, C20 H40.48 K O8'
_chemical_formula_sum            'C56 H82.48 Fe K N O8 P2 Si2'
_chemical_formula_weight         1110.77
_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'
P P 0.1023 0.0942 '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                   13.1704(6)
_cell_length_b                   15.3361(7)
_cell_length_c                   15.4398(7)
_cell_angle_alpha                97.045(2)
_cell_angle_beta                 103.248(2)
_cell_angle_gamma                95.214(2)
_cell_volume                     2989.7(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9925
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      26.77
_cell_measurement_theta_min      2.22
_shelx_estimated_absorpt_T_max   0.944
_shelx_estimated_absorpt_T_min   0.819
_exptl_absorpt_coefficient_mu    0.465
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7012
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1099 before and 0.0469 after correction. The Ratio of minimum to maximum transmission is 0.9347. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       trapezoid
_exptl_crystal_F_000             1185
_exptl_crystal_size_max          0.446
_exptl_crystal_size_mid          0.186
_exptl_crystal_size_min          0.126
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            93235
_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         26.807
_diffrn_reflns_theta_min         2.216
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker Quest D8'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10812
_reflns_number_total             12781
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     674
_refine_ls_number_reflns         12781
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0336
_refine_ls_restrained_S_all      1.025
_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)+(0.0273P)²+2.1936P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0713
_refine_ls_wR_factor_ref         0.0755
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C0AA) = Uanis(C2AA)
Uanis(C1AA) = Uanis(C3AA)
3. Others
 Fixed Sof: H01Y(0.88) H(0.88) H5AA(0.12) HA(0.12) H01Z(0.88) HC(0.88)
 H6AA(0.12) HB(0.12) C01U(0.88) H01(0.88) HF(0.88) C01V(0.88) H0AA(0.88)
 HG(0.88) H1AA(0.88) HH(0.88) H7AA(0.12) HD(0.12) HK(0.88) H2AA(0.88) HE(0.12)
 H8AA(0.12) C01Y(0.88) H3AA(0.88) HN(0.88) C01Z(0.88) H4AA(0.88) HO(0.88)
 C1AA(0.12) H1AB(0.12) H1AC(0.12) H1AD(0.12) C3AA(0.12) H3AB(0.12) H3AC(0.12)
 H3AD(0.12) C0AA(0.12) H0AB(0.12) H0AC(0.12) H0AD(0.12) C2AA(0.12) H2AB(0.12)
 H2AC(0.12) H2AD(0.12)
4.a Secondary CH2 refined with riding coordinates:
 C013(H01A,H01B), C014(H01C,H01D), C015(H01E,H01F), C016(H01G,H01H), C017(H01I,
 H01J), C019(H01K,H01L), C01A(H01M,H01N), C01E(H01O,H01P), C01I(H01Q,H01R),
 C01J(H01S,H01T), C01L(H01U,H01V), C01M(H01W,H01X), C01S(H01Y,H), C01S(H5AA,HA),
  C01T(H01Z,HC), C01T(H6AA,HB), C01U(H01,HF), C01V(H0AA,HG), C01W(H1AA,HH),
 C01W(H7AA,HD), C01X(HK,H2AA), C01X(HE,H8AA), C01Y(H3AA,HN), C01Z(H4AA,HO)
4.b Aromatic/amide H refined with riding coordinates:
 C32(H32), C14(H14), C17(H17), C15(H15), C28(H28), C36(H36), C16(H16),
 C26(H26), C6(H6), C30(H30), C29(H29), C27(H27), C33(H33), C35(H35), C2(H2),
 C20(H20), C3(H3), C5(H5), C34(H34), C22(H22), C24(H24), C4(H4), C21(H21),
 C23(H23)
4.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C9(H9A,H9B,H9C),
 C12(H12A,H12B,H12C), C11(H11A,H11B,H11C), C1AA(H1AB,H1AC,H1AD), C3AA(H3AB,H3AC,
 H3AD), C0AA(H0AB,H0AC,H0AD), C2AA(H2AB,H2AC,H2AD)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.62709(2) 0.72782(2) 0.24576(2) 0.01299(6) Uani 1 1 d . . . . .
K1 K 1.00020(3) 0.25165(2) 0.18506(2) 0.01878(8) Uani 1 1 d . . . . .
P1 P 0.56472(3) 0.83019(3) 0.35160(3) 0.01215(8) Uani 1 1 d . . . . .
P2 P 0.78131(3) 0.77060(3) 0.36778(3) 0.01574(9) Uani 1 1 d . . . . .
Si1 Si 0.43187(3) 0.57188(3) 0.20388(3) 0.01643(10) Uani 1 1 d . . . . .
Si2 Si 0.65540(4) 0.52961(3) 0.24196(3) 0.01908(10) Uani 1 1 d . . . . .
O5 O 1.04227(9) 0.08857(7) 0.23918(7) 0.0193(2) Uani 1 1 d . . . . .
O2 O 0.95667(9) 0.41809(8) 0.14162(8) 0.0225(3) Uani 1 1 d . . . . .
O6 O 0.87947(9) 0.09678(7) 0.08343(8) 0.0201(2) Uani 1 1 d . . . . .
O1 O 0.86725(9) 0.26236(8) 0.01902(8) 0.0233(3) Uani 1 1 d . . . . .
O4 O 1.12175(9) 0.24861(8) 0.35658(8) 0.0219(3) Uani 1 1 d . . . . .
O3 O 1.11955(10) 0.40933(8) 0.28783(8) 0.0231(3) Uani 1 1 d . . . . .
N1 N 0.56399(10) 0.60251(8) 0.23147(9) 0.0147(3) Uani 1 1 d . . . . .
O8 O 1.11953(11) 0.18764(10) 0.06812(9) 0.0367(3) Uani 1 1 d . . . . .
O7 O 0.82635(13) 0.23444(11) 0.25045(11) 0.0518(4) Uani 1 1 d . . . . .
C32 C 0.52875(13) 0.69853(11) 0.45361(11) 0.0182(3) Uani 1 1 d . . . . .
H32 H 0.5259 0.6593 0.4002 0.022 Uiso 1 1 calc R . . . .
C31 C 0.54721(12) 0.78964(10) 0.45491(10) 0.0145(3) Uani 1 1 d . . . . .
C13 C 0.67575(12) 0.91654(10) 0.39195(10) 0.0127(3) Uani 1 1 d . . . . .
C25 C 0.45328(12) 0.89202(10) 0.31861(10) 0.0141(3) Uani 1 1 d . . . . .
C18 C 0.77583(12) 0.88856(10) 0.39335(10) 0.0139(3) Uani 1 1 d . . . . .
C1 C 0.61127(13) 0.79526(11) 0.13629(11) 0.0184(3) Uani 1 1 d . . . . .
C14 C 0.66624(13) 1.00434(10) 0.42166(10) 0.0158(3) Uani 1 1 d . . . . .
H14 H 0.5985 1.0216 0.4204 0.019 Uiso 1 1 calc R . . . .
C17 C 0.86334(12) 0.95408(11) 0.42287(11) 0.0170(3) Uani 1 1 d . . . . .
H17 H 0.9313 0.9383 0.4224 0.020 Uiso 1 1 calc R . . . .
C15 C 0.75421(13) 1.06667(10) 0.45303(11) 0.0175(3) Uani 1 1 d . . . . .
H15 H 0.7474 1.1261 0.4745 0.021 Uiso 1 1 calc R . . . .
C19 C 0.91257(13) 0.76594(10) 0.34674(12) 0.0199(3) Uani 1 1 d . . . . .
C28 C 0.28157(13) 0.98075(11) 0.25305(11) 0.0190(3) Uani 1 1 d . . . . .
H28 H 0.2232 1.0108 0.2309 0.023 Uiso 1 1 calc R . . . .
C36 C 0.55503(12) 0.84653(11) 0.53460(11) 0.0179(3) Uani 1 1 d . . . . .
H36 H 0.5696 0.9087 0.5366 0.021 Uiso 1 1 calc R . . . .
C7 C 0.35635(13) 0.66887(11) 0.21788(12) 0.0217(4) Uani 1 1 d . . . . .
H7A H 0.3716 0.6938 0.2817 0.033 Uiso 1 1 calc GR . . . .
H7B H 0.2809 0.6492 0.1957 0.033 Uiso 1 1 calc GR . . . .
H7C H 0.3772 0.7141 0.1835 0.033 Uiso 1 1 calc GR . . . .
C16 C 0.85276(13) 1.04099(11) 0.45260(10) 0.0176(3) Uani 1 1 d . . . . .
H16 H 0.9134 1.0835 0.4729 0.021 Uiso 1 1 calc R . . . .
C26 C 0.45037(13) 0.93687(11) 0.24449(11) 0.0187(3) Uani 1 1 d . . . . .
H26 H 0.5070 0.9369 0.2159 0.022 Uiso 1 1 calc R . . . .
C6 C 0.66466(14) 0.87935(11) 0.13765(12) 0.0220(4) Uani 1 1 d . . . . .
H6 H 0.7202 0.9033 0.1885 0.026 Uiso 1 1 calc R . . . .
C30 C 0.36876(12) 0.89216(10) 0.35855(11) 0.0172(3) Uani 1 1 d . . . . .
H30 H 0.3692 0.8618 0.4087 0.021 Uiso 1 1 calc R . . . .
C29 C 0.28362(13) 0.93622(11) 0.32584(11) 0.0203(3) Uani 1 1 d . . . . .
H29 H 0.2264 0.9357 0.3538 0.024 Uiso 1 1 calc R . . . .
C27 C 0.36558(13) 0.98120(11) 0.21252(11) 0.0203(3) Uani 1 1 d . . . . .
H27 H 0.3649 1.0120 0.1627 0.024 Uiso 1 1 calc R . . . .
C8 C 0.37921(15) 0.51698(12) 0.08406(12) 0.0262(4) Uani 1 1 d . . . . .
H8A H 0.3987 0.5562 0.0434 0.039 Uiso 1 1 calc GR . . . .
H8B H 0.3025 0.5048 0.0712 0.039 Uiso 1 1 calc GR . . . .
H8C H 0.4090 0.4613 0.0752 0.039 Uiso 1 1 calc GR . . . .
C10 C 0.60386(15) 0.41368(11) 0.18229(12) 0.0246(4) Uani 1 1 d . . . . .
H10A H 0.5470 0.3894 0.2070 0.037 Uiso 1 1 calc GR . . . .
H10B H 0.6608 0.3763 0.1910 0.037 Uiso 1 1 calc GR . . . .
H10C H 0.5770 0.4151 0.1179 0.037 Uiso 1 1 calc GR . . . .
C33 C 0.51450(14) 0.66481(12) 0.53020(12) 0.0236(4) Uani 1 1 d . . . . .
H33 H 0.5008 0.6027 0.5287 0.028 Uiso 1 1 calc R . . . .
C35 C 0.54148(13) 0.81233(12) 0.61101(11) 0.0219(4) Uani 1 1 d . . . . .
H35 H 0.5468 0.8512 0.6652 0.026 Uiso 1 1 calc R . . . .
C013 C 0.93476(14) 0.02201(11) 0.09740(12) 0.0250(4) Uani 1 1 d . . . . .
H01A H 0.9989 0.0280 0.0744 0.030 Uiso 1 1 calc R . . . .
H01B H 0.8898 -0.0327 0.0644 0.030 Uiso 1 1 calc R . . . .
C014 C 1.06789(15) 0.09389(12) 0.33477(11) 0.0239(4) Uani 1 1 d . . . . .
H01C H 1.0881 0.0366 0.3520 0.029 Uiso 1 1 calc R . . . .
H01D H 1.0062 0.1072 0.3582 0.029 Uiso 1 1 calc R . . . .
C015 C 0.96397(14) 0.01648(11) 0.19603(12) 0.0246(4) Uani 1 1 d . . . . .
H01E H 0.9014 0.0196 0.2211 0.030 Uiso 1 1 calc R . . . .
H01F H 0.9915 -0.0404 0.2061 0.030 Uiso 1 1 calc R . . . .
C016 C 1.15704(14) 0.16543(12) 0.37359(11) 0.0252(4) Uani 1 1 d . . . . .
H01G H 1.1817 0.1655 0.4392 0.030 Uiso 1 1 calc R . . . .
H01H H 1.2163 0.1552 0.3457 0.030 Uiso 1 1 calc R . . . .
C017 C 1.20475(15) 0.31958(13) 0.39016(12) 0.0284(4) Uani 1 1 d . . . . .
H01I H 1.2592 0.3142 0.3557 0.034 Uiso 1 1 calc R . . . .
H01J H 1.2377 0.3173 0.4541 0.034 Uiso 1 1 calc R . . . .
C2 C 0.53272(15) 0.76390(12) 0.05807(12) 0.0271(4) Uani 1 1 d . . . . .
H2 H 0.4956 0.7067 0.0528 0.033 Uiso 1 1 calc R . . . .
C019 C 1.03794(15) 0.49032(11) 0.17534(13) 0.0279(4) Uani 1 1 d . . . . .
H01K H 1.0101 0.5468 0.1643 0.033 Uiso 1 1 calc R . . . .
H01L H 1.0956 0.4837 0.1445 0.033 Uiso 1 1 calc R . . . .
C01A C 0.90402(16) 0.41878(12) 0.05027(12) 0.0299(4) Uani 1 1 d . . . . .
H01M H 0.9545 0.4143 0.0118 0.036 Uiso 1 1 calc R . . . .
H01N H 0.8731 0.4748 0.0442 0.036 Uiso 1 1 calc R . . . .
C9 C 0.38896(15) 0.49407(12) 0.27810(13) 0.0272(4) Uani 1 1 d . . . . .
H9A H 0.4263 0.4418 0.2755 0.041 Uiso 1 1 calc GR . . . .
H9B H 0.3131 0.4758 0.2571 0.041 Uiso 1 1 calc GR . . . .
H9C H 0.4052 0.5243 0.3403 0.041 Uiso 1 1 calc GR . . . .
C20 C 0.98834(14) 0.73160(12) 0.40784(13) 0.0286(4) Uani 1 1 d . . . . .
H20 H 0.9727 0.7157 0.4613 0.034 Uiso 1 1 calc R . . . .
C3 C 0.50635(16) 0.81266(15) -0.01255(13) 0.0348(5) Uani 1 1 d . . . . .
H3 H 0.4521 0.7887 -0.0643 0.042 Uiso 1 1 calc R . . . .
C01E C 0.84937(15) 0.10548(12) -0.00939(12) 0.0267(4) Uani 1 1 d . . . . .
H01O H 0.8027 0.0521 -0.0435 0.032 Uiso 1 1 calc R . . . .
H01P H 0.9124 0.1118 -0.0339 0.032 Uiso 1 1 calc R . . . .
C5 C 0.63960(16) 0.92907(12) 0.06771(13) 0.0290(4) Uani 1 1 d . . . . .
H5 H 0.6777 0.9856 0.0715 0.035 Uiso 1 1 calc R . . . .
C34 C 0.52022(14) 0.72158(12) 0.60851(12) 0.0242(4) Uani 1 1 d . . . . .
H34 H 0.5096 0.6985 0.6605 0.029 Uiso 1 1 calc R . . . .
C22 C 1.11018(15) 0.74382(12) 0.31523(16) 0.0368(5) Uani 1 1 d . . . . .
H22 H 1.1773 0.7365 0.3045 0.044 Uiso 1 1 calc R . . . .
C01I C 0.81918(16) 0.34183(12) 0.02141(13) 0.0316(4) Uani 1 1 d . . . . .
H01Q H 0.7736 0.3423 0.0643 0.038 Uiso 1 1 calc R . . . .
H01R H 0.7751 0.3457 -0.0389 0.038 Uiso 1 1 calc R . . . .
C01J C 1.07816(16) 0.49050(12) 0.27415(13) 0.0297(4) Uani 1 1 d . . . . .
H01S H 1.1338 0.5409 0.2997 0.036 Uiso 1 1 calc R . . . .
H01T H 1.0204 0.4969 0.3048 0.036 Uiso 1 1 calc R . . . .
C24 C 0.93828(15) 0.78870(12) 0.26944(14) 0.0310(4) Uani 1 1 d . . . . .
H24 H 0.8880 0.8118 0.2266 0.037 Uiso 1 1 calc R . . . .
C01L C 0.79304(15) 0.18575(12) -0.01872(13) 0.0289(4) Uani 1 1 d . . . . .
H01U H 0.7616 0.1879 -0.0830 0.035 Uiso 1 1 calc R . . . .
H01V H 0.7359 0.1834 0.0133 0.035 Uiso 1 1 calc R . . . .
C01M C 1.16068(16) 0.40530(13) 0.38109(12) 0.0309(4) Uani 1 1 d . . . . .
H01W H 1.1042 0.4096 0.4135 0.037 Uiso 1 1 calc R . . . .
H01X H 1.2165 0.4554 0.4077 0.037 Uiso 1 1 calc R . . . .
C12 C 0.76598(15) 0.56302(13) 0.19075(15) 0.0346(5) Uani 1 1 d . . . . .
H12A H 0.7380 0.5672 0.1271 0.052 Uiso 1 1 calc GR . . . .
H12B H 0.8153 0.5187 0.1961 0.052 Uiso 1 1 calc GR . . . .
H12C H 0.8026 0.6207 0.2222 0.052 Uiso 1 1 calc GR . . . .
C4 C 0.55921(16) 0.89602(13) -0.00732(13) 0.0328(5) Uani 1 1 d . . . . .
H4 H 0.5406 0.9302 -0.0546 0.039 Uiso 1 1 calc R . . . .
C21 C 1.08650(15) 0.72018(14) 0.39183(15) 0.0366(5) Uani 1 1 d . . . . .
H21 H 1.1369 0.6961 0.4338 0.044 Uiso 1 1 calc R . . . .
C11 C 0.71152(19) 0.52123(13) 0.36365(13) 0.0392(5) Uani 1 1 d . . . . .
H11A H 0.7380 0.5806 0.3971 0.059 Uiso 1 1 calc GR . . . .
H11B H 0.7693 0.4847 0.3686 0.059 Uiso 1 1 calc GR . . . .
H11C H 0.6566 0.4941 0.3887 0.059 Uiso 1 1 calc GR . . . .
C23 C 1.03712(17) 0.77803(14) 0.25388(17) 0.0400(5) Uani 1 1 d . . . . .
H23 H 1.0539 0.7944 0.2010 0.048 Uiso 1 1 calc R . . . .
C01S C 1.22308(16) 0.18337(15) 0.11857(15) 0.0384(5) Uani 1 1 d . . . . .
H01Y H 1.2560 0.1361 0.0896 0.046 Uiso 0.88 1 calc R . P A 1
H H 1.2237 0.1731 0.1808 0.046 Uiso 0.88 1 calc R . P A 1
H5AA H 1.2089 0.1537 0.1688 0.046 Uiso 0.12 1 calc R . P B 2
HA H 1.2460 0.1370 0.0794 0.046 Uiso 0.12 1 calc R . P B 2
C01T C 0.74796(17) 0.16115(15) 0.23451(15) 0.0411(5) Uani 1 1 d . . . . .
H01Z H 0.7762 0.1110 0.2629 0.049 Uiso 0.88 1 calc R . P C 1
HC H 0.7197 0.1414 0.1692 0.049 Uiso 0.88 1 calc R . P C 1
H6AA H 0.7814 0.1183 0.2715 0.049 Uiso 0.12 1 calc R . P D 2
HB H 0.7417 0.1352 0.1713 0.049 Uiso 0.12 1 calc R . P D 2
C01U C 0.72483(18) 0.27097(14) 0.35007(14) 0.0312(5) Uani 0.88 1 d . . P E 1
H01 H 0.6946 0.3270 0.3414 0.037 Uiso 0.88 1 calc R . P E 1
HF H 0.7225 0.2571 0.4106 0.037 Uiso 0.88 1 calc R . P E 1
C01V C 0.6649(2) 0.19514(16) 0.27674(16) 0.0293(5) Uani 0.88 1 d . . P E 1
H0AA H 0.6310 0.1483 0.3032 0.035 Uiso 0.88 1 calc R . P E 1
HG H 0.6103 0.2171 0.2320 0.035 Uiso 0.88 1 calc R . P E 1
C01W C 1.1303(2) 0.23431(16) -0.00426(16) 0.0495(6) Uani 1 1 d . . . . .
H1AA H 1.0655 0.2609 -0.0271 0.059 Uiso 0.88 1 calc R . P F 1
HH H 1.1439 0.1938 -0.0543 0.059 Uiso 0.88 1 calc R . P F 1
H7AA H 1.0959 0.1909 -0.0583 0.059 Uiso 0.12 1 calc R . P G 2
HD H 1.2065 0.2376 -0.0015 0.059 Uiso 0.12 1 calc R . P G 2
C01X C 0.8317(2) 0.2776(2) 0.3393(2) 0.0652(8) Uani 1 1 d . . . . .
HK H 0.8615 0.3404 0.3466 0.078 Uiso 0.88 1 calc R . P E 1
H2AA H 0.8766 0.2482 0.3847 0.078 Uiso 0.88 1 calc R . P E 1
HE H 0.7607 0.2930 0.3410 0.078 Uiso 0.12 1 calc R . P E 2
H8AA H 0.8486 0.2341 0.3813 0.078 Uiso 0.12 1 calc R . P E 2
C01Y C 1.2790(2) 0.2758(2) 0.1174(2) 0.0620(9) Uani 0.88 1 d . . P H 1
H3AA H 1.2757 0.3177 0.1705 0.074 Uiso 0.88 1 calc R . P H 1
HN H 1.3536 0.2729 0.1165 0.074 Uiso 0.88 1 calc R . P H 1
C01Z C 1.2191(3) 0.30302(19) 0.0322(2) 0.0640(9) Uani 0.88 1 d . . P H 1
H4AA H 1.1942 0.3612 0.0449 0.077 Uiso 0.88 1 calc R . P H 1
HO H 1.2639 0.3074 -0.0109 0.077 Uiso 0.88 1 calc R . P H 1
C1AA C 0.9010(12) 0.3519(13) 0.3716(12) 0.038(3) Uani 0.12 1 d . . P E 2
H1AB H 0.8949 0.3755 0.4319 0.057 Uiso 0.12 1 calc GR . P E 2
H1AC H 0.8856 0.3963 0.3315 0.057 Uiso 0.12 1 calc GR . P E 2
H1AD H 0.9727 0.3375 0.3749 0.057 Uiso 0.12 1 calc GR . P E 2
C3AA C 0.6340(14) 0.1535(16) 0.2447(14) 0.038(3) Uani 0.12 1 d . . P E 2
H3AB H 0.6340 0.1707 0.3079 0.057 Uiso 0.12 1 calc GR . P E 2
H3AC H 0.6011 0.0922 0.2247 0.057 Uiso 0.12 1 calc GR . P E 2
H3AD H 0.5944 0.1926 0.2079 0.057 Uiso 0.12 1 calc GR . P E 2
C0AA C 1.3184(19) 0.2354(15) 0.1600(17) 0.057(4) Uani 0.12 1 d . . P H 2
H0AB H 1.3305 0.2819 0.1240 0.085 Uiso 0.12 1 calc GR . P H 2
H0AC H 1.3757 0.1983 0.1649 0.085 Uiso 0.12 1 calc GR . P H 2
H0AD H 1.3160 0.2626 0.2202 0.085 Uiso 0.12 1 calc GR . P H 2
C2AA C 1.1024(19) 0.3213(14) -0.0322(16) 0.057(4) Uani 0.12 1 d . . P H 2
H2AB H 1.0295 0.3137 -0.0679 0.085 Uiso 0.12 1 calc GR . P H 2
H2AC H 1.1493 0.3418 -0.0684 0.085 Uiso 0.12 1 calc GR . P H 2
H2AD H 1.1100 0.3651 0.0214 0.085 Uiso 0.12 1 calc GR . P H 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 P1 2.4557(5) . ?
Fe1 P2 2.4096(5) . ?
Fe1 N1 1.9885(13) . ?
Fe1 C1 2.0680(16) . ?
K1 O5 2.7951(12) . ?
K1 O2 2.7936(12) . ?
K1 O6 2.8085(12) . ?
K1 O1 2.7863(12) . ?
K1 O4 2.7711(12) . ?
K1 O3 2.8392(12) . ?
K1 O8 2.8000(14) . ?
K1 O7 2.7104(16) . ?
P1 C31 1.8357(16) . ?
P1 C13 1.8189(15) . ?
P1 C25 1.8280(16) . ?
P2 C18 1.8153(16) . ?
P2 C19 1.8366(17) . ?
Si1 N1 1.7007(14) . ?
Si1 C7 1.8807(17) . ?
Si1 C8 1.8804(18) . ?
Si1 C9 1.8885(18) . ?
Si2 N1 1.7103(13) . ?
Si2 C10 1.8876(17) . ?
Si2 C12 1.871(2) . ?
Si2 C11 1.8796(19) . ?
O5 C014 1.4268(19) . ?
O5 C015 1.424(2) . ?
O2 C019 1.425(2) . ?
O2 C01A 1.424(2) . ?
O6 C013 1.425(2) . ?
O6 C01E 1.423(2) . ?
O1 C01I 1.424(2) . ?
O1 C01L 1.427(2) . ?
O4 C016 1.430(2) . ?
O4 C017 1.426(2) . ?
O3 C01J 1.424(2) . ?
O3 C01M 1.429(2) . ?
O8 C01S 1.419(2) . ?
O8 C01W 1.426(3) . ?
O7 C01T 1.412(3) . ?
O7 C01X 1.432(3) . ?
C32 H32 0.9500 . ?
C32 C31 1.393(2) . ?
C32 C33 1.391(2) . ?
C31 C36 1.396(2) . ?
C13 C18 1.419(2) . ?
C13 C14 1.394(2) . ?
C25 C26 1.401(2) . ?
C25 C30 1.391(2) . ?
C18 C17 1.408(2) . ?
C1 C6 1.407(2) . ?
C1 C2 1.398(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.385(2) . ?
C17 H17 0.9500 . ?
C17 C16 1.385(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.392(2) . ?
C19 C20 1.396(2) . ?
C19 C24 1.388(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.381(2) . ?
C28 C27 1.390(2) . ?
C36 H36 0.9500 . ?
C36 C35 1.389(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C16 H16 0.9500 . ?
C26 H26 0.9500 . ?
C26 C27 1.386(2) . ?
C6 H6 0.9500 . ?
C6 C5 1.393(2) . ?
C30 H30 0.9500 . ?
C30 C29 1.389(2) . ?
C29 H29 0.9500 . ?
C27 H27 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C33 H33 0.9500 . ?
C33 C34 1.383(3) . ?
C35 H35 0.9500 . ?
C35 C34 1.388(3) . ?
C013 H01A 0.9900 . ?
C013 H01B 0.9900 . ?
C013 C015 1.498(3) . ?
C014 H01C 0.9900 . ?
C014 H01D 0.9900 . ?
C014 C016 1.491(3) . ?
C015 H01E 0.9900 . ?
C015 H01F 0.9900 . ?
C016 H01G 0.9900 . ?
C016 H01H 0.9900 . ?
C017 H01I 0.9900 . ?
C017 H01J 0.9900 . ?
C017 C01M 1.494(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.394(3) . ?
C019 H01K 0.9900 . ?
C019 H01L 0.9900 . ?
C019 C01J 1.495(3) . ?
C01A H01M 0.9900 . ?
C01A H01N 0.9900 . ?
C01A C01I 1.498(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C20 H20 0.9500 . ?
C20 C21 1.393(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.383(3) . ?
C01E H01O 0.9900 . ?
C01E H01P 0.9900 . ?
C01E C01L 1.499(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.384(3) . ?
C34 H34 0.9500 . ?
C22 H22 0.9500 . ?
C22 C21 1.372(3) . ?
C22 C23 1.376(3) . ?
C01I H01Q 0.9900 . ?
C01I H01R 0.9900 . ?
C01J H01S 0.9900 . ?
C01J H01T 0.9900 . ?
C24 H24 0.9500 . ?
C24 C23 1.397(3) . ?
C01L H01U 0.9900 . ?
C01L H01V 0.9900 . ?
C01M H01W 0.9900 . ?
C01M H01X 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C4 H4 0.9500 . ?
C21 H21 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C23 H23 0.9500 . ?
C01S H01Y 0.9900 . ?
C01S H 0.9900 . ?
C01S H5AA 0.9900 . ?
C01S HA 0.9900 . ?
C01S C01Y 1.541(4) . ?
C01S C0AA 1.40(2) . ?
C01T H01Z 0.9900 . ?
C01T HC 0.9900 . ?
C01T H6AA 0.9900 . ?
C01T HB 0.9900 . ?
C01T C01V 1.497(3) . ?
C01T C3AA 1.540(18) . ?
C01U H01 0.9900 . ?
C01U HF 0.9900 . ?
C01U C01V 1.536(3) . ?
C01U C01X 1.451(3) . ?
C01V H0AA 0.9900 . ?
C01V HG 0.9900 . ?
C01W H1AA 0.9900 . ?
C01W HH 0.9900 . ?
C01W H7AA 0.9900 . ?
C01W HD 0.9900 . ?
C01W C01Z 1.457(4) . ?
C01W C2AA 1.50(2) . ?
C01X HK 0.9900 . ?
C01X H2AA 0.9900 . ?
C01X HE 0.9900 . ?
C01X H8AA 0.9900 . ?
C01X C1AA 1.358(18) . ?
C01Y H3AA 0.9900 . ?
C01Y HN 0.9900 . ?
C01Y C01Z 1.499(5) . ?
C01Z H4AA 0.9900 . ?
C01Z HO 0.9900 . ?
C1AA H1AB 0.9800 . ?
C1AA H1AC 0.9800 . ?
C1AA H1AD 0.9800 . ?
C3AA H3AB 0.9800 . ?
C3AA H3AC 0.9800 . ?
C3AA H3AD 0.9800 . ?
C0AA H0AB 0.9800 . ?
C0AA H0AC 0.9800 . ?
C0AA H0AD 0.9800 . ?
C2AA H2AB 0.9800 . ?
C2AA H2AC 0.9800 . ?
C2AA H2AD 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Fe1 P1 77.317(15) . . ?
N1 Fe1 P1 114.47(4) . . ?
N1 Fe1 P2 115.16(4) . . ?
N1 Fe1 C1 120.75(6) . . ?
C1 Fe1 P1 101.15(5) . . ?
C1 Fe1 P2 117.92(5) . . ?
O5 K1 O6 61.28(3) . . ?
O5 K1 O3 119.26(4) . . ?
O5 K1 O8 77.46(4) . . ?
O2 K1 O5 176.46(4) . . ?
O2 K1 O6 120.72(4) . . ?
O2 K1 O3 58.70(3) . . ?
O2 K1 O8 105.75(4) . . ?
O6 K1 O3 179.18(4) . . ?
O1 K1 O5 121.52(4) . . ?
O1 K1 O2 61.05(3) . . ?
O1 K1 O6 61.09(3) . . ?
O1 K1 O3 118.49(4) . . ?
O1 K1 O8 79.19(4) . . ?
O4 K1 O5 60.98(3) . . ?
O4 K1 O2 116.26(4) . . ?
O4 K1 O6 120.49(4) . . ?
O4 K1 O1 175.39(4) . . ?
O4 K1 O3 59.88(3) . . ?
O4 K1 O8 105.34(4) . . ?
O8 K1 O6 74.85(4) . . ?
O8 K1 O3 105.83(4) . . ?
O7 K1 O5 87.16(5) . . ?
O7 K1 O2 90.59(5) . . ?
O7 K1 O6 75.25(4) . . ?
O7 K1 O1 87.52(5) . . ?
O7 K1 O4 88.78(5) . . ?
O7 K1 O3 104.09(4) . . ?
O7 K1 O8 150.07(5) . . ?
C31 P1 Fe1 116.48(5) . . ?
C13 P1 Fe1 102.55(5) . . ?
C13 P1 C31 103.33(7) . . ?
C13 P1 C25 103.33(7) . . ?
C25 P1 Fe1 123.90(5) . . ?
C25 P1 C31 104.52(7) . . ?
C18 P2 Fe1 101.24(5) . . ?
C18 P2 C19 103.06(7) . . ?
C19 P2 Fe1 119.96(6) . . ?
N1 Si1 C7 112.27(7) . . ?
N1 Si1 C8 113.43(8) . . ?
N1 Si1 C9 112.87(8) . . ?
C7 Si1 C9 104.43(8) . . ?
C8 Si1 C7 105.95(8) . . ?
C8 Si1 C9 107.23(8) . . ?
N1 Si2 C10 114.43(7) . . ?
N1 Si2 C12 111.83(8) . . ?
N1 Si2 C11 110.79(8) . . ?
C12 Si2 C10 103.67(8) . . ?
C12 Si2 C11 108.51(11) . . ?
C11 Si2 C10 107.19(8) . . ?
C014 O5 K1 111.80(9) . . ?
C015 O5 K1 114.48(9) . . ?
C015 O5 C014 112.36(13) . . ?
C019 O2 K1 117.44(10) . . ?
C01A O2 K1 115.02(10) . . ?
C01A O2 C019 112.50(13) . . ?
C013 O6 K1 110.49(9) . . ?
C01E O6 K1 111.11(9) . . ?
C01E O6 C013 111.62(13) . . ?
C01I O1 K1 111.33(10) . . ?
C01I O1 C01L 112.50(13) . . ?
C01L O1 K1 114.89(10) . . ?
C016 O4 K1 115.78(9) . . ?
C017 O4 K1 115.71(10) . . ?
C017 O4 C016 111.22(13) . . ?
C01J O3 K1 117.32(10) . . ?
C01J O3 C01M 111.81(13) . . ?
C01M O3 K1 115.50(10) . . ?
Si1 N1 Fe1 122.58(7) . . ?
Si1 N1 Si2 124.11(8) . . ?
Si2 N1 Fe1 113.16(7) . . ?
C01S O8 K1 109.03(11) . . ?
C01S O8 C01W 106.21(17) . . ?
C01W O8 K1 118.99(13) . . ?
C01T O7 K1 128.72(12) . . ?
C01T O7 C01X 105.70(18) . . ?
C01X O7 K1 118.56(14) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C33 C32 C31 120.23(15) . . ?
C32 C31 P1 118.23(12) . . ?
C32 C31 C36 119.39(15) . . ?
C36 C31 P1 122.35(12) . . ?
C18 C13 P1 115.34(11) . . ?
C14 C13 P1 123.74(12) . . ?
C14 C13 C18 120.91(14) . . ?
C26 C25 P1 117.27(12) . . ?
C30 C25 P1 124.06(12) . . ?
C30 C25 C26 118.52(14) . . ?
C13 C18 P2 117.40(11) . . ?
C17 C18 P2 125.53(12) . . ?
C17 C18 C13 116.78(14) . . ?
C6 C1 Fe1 124.50(13) . . ?
C2 C1 Fe1 119.94(12) . . ?
C2 C1 C6 114.93(15) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.89(15) . . ?
C15 C14 H14 119.6 . . ?
C18 C17 H17 119.2 . . ?
C16 C17 C18 121.64(15) . . ?
C16 C17 H17 119.2 . . ?
C14 C15 H15 120.5 . . ?
C14 C15 C16 119.01(15) . . ?
C16 C15 H15 120.5 . . ?
C20 C19 P2 118.75(14) . . ?
C24 C19 P2 123.23(13) . . ?
C24 C19 C20 117.84(16) . . ?
C29 C28 H28 120.3 . . ?
C29 C28 C27 119.43(15) . . ?
C27 C28 H28 120.3 . . ?
C31 C36 H36 120.0 . . ?
C35 C36 C31 120.02(15) . . ?
C35 C36 H36 120.0 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C17 C16 C15 120.71(15) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C25 C26 H26 119.7 . . ?
C27 C26 C25 120.57(15) . . ?
C27 C26 H26 119.7 . . ?
C1 C6 H6 118.6 . . ?
C5 C6 C1 122.84(17) . . ?
C5 C6 H6 118.6 . . ?
C25 C30 H30 119.7 . . ?
C29 C30 C25 120.66(15) . . ?
C29 C30 H30 119.7 . . ?
C28 C29 C30 120.50(15) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C28 C27 H27 119.8 . . ?
C26 C27 C28 120.31(15) . . ?
C26 C27 H27 119.8 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.12(16) . . ?
C34 C33 H33 119.9 . . ?
C36 C35 H35 119.9 . . ?
C34 C35 C36 120.23(16) . . ?
C34 C35 H35 119.9 . . ?
O6 C013 H01A 109.9 . . ?
O6 C013 H01B 109.9 . . ?
O6 C013 C015 108.99(14) . . ?
H01A C013 H01B 108.3 . . ?
C015 C013 H01A 109.9 . . ?
C015 C013 H01B 109.9 . . ?
O5 C014 H01C 110.0 . . ?
O5 C014 H01D 110.0 . . ?
O5 C014 C016 108.63(14) . . ?
H01C C014 H01D 108.3 . . ?
C016 C014 H01C 110.0 . . ?
C016 C014 H01D 110.0 . . ?
O5 C015 C013 108.28(14) . . ?
O5 C015 H01E 110.0 . . ?
O5 C015 H01F 110.0 . . ?
C013 C015 H01E 110.0 . . ?
C013 C015 H01F 110.0 . . ?
H01E C015 H01F 108.4 . . ?
O4 C016 C014 108.67(14) . . ?
O4 C016 H01G 110.0 . . ?
O4 C016 H01H 110.0 . . ?
C014 C016 H01G 110.0 . . ?
C014 C016 H01H 110.0 . . ?
H01G C016 H01H 108.3 . . ?
O4 C017 H01I 109.9 . . ?
O4 C017 H01J 109.9 . . ?
O4 C017 C01M 108.89(15) . . ?
H01I C017 H01J 108.3 . . ?
C01M C017 H01I 109.9 . . ?
C01M C017 H01J 109.9 . . ?
C1 C2 H2 118.5 . . ?
C3 C2 C1 123.08(17) . . ?
C3 C2 H2 118.5 . . ?
O2 C019 H01K 110.1 . . ?
O2 C019 H01L 110.1 . . ?
O2 C019 C01J 108.21(14) . . ?
H01K C019 H01L 108.4 . . ?
C01J C019 H01K 110.1 . . ?
C01J C019 H01L 110.1 . . ?
O2 C01A H01M 110.0 . . ?
O2 C01A H01N 110.0 . . ?
O2 C01A C01I 108.66(15) . . ?
H01M C01A H01N 108.3 . . ?
C01I C01A H01M 110.0 . . ?
C01I C01A H01N 110.0 . . ?
Si1 C9 H9A 109.5 . . ?
Si1 C9 H9B 109.5 . . ?
Si1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.22(19) . . ?
C21 C20 H20 119.4 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 119.98(19) . . ?
C4 C3 H3 120.0 . . ?
O6 C01E H01O 110.0 . . ?
O6 C01E H01P 110.0 . . ?
O6 C01E C01L 108.60(14) . . ?
H01O C01E H01P 108.4 . . ?
C01L C01E H01O 110.0 . . ?
C01L C01E H01P 110.0 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 C6 119.98(17) . . ?
C4 C5 H5 120.0 . . ?
C33 C34 C35 119.96(16) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.29(18) . . ?
C23 C22 H22 119.9 . . ?
O1 C01I C01A 108.44(15) . . ?
O1 C01I H01Q 110.0 . . ?
O1 C01I H01R 110.0 . . ?
C01A C01I H01Q 110.0 . . ?
C01A C01I H01R 110.0 . . ?
H01Q C01I H01R 108.4 . . ?
O3 C01J C019 108.73(15) . . ?
O3 C01J H01S 109.9 . . ?
O3 C01J H01T 109.9 . . ?
C019 C01J H01S 109.9 . . ?
C019 C01J H01T 109.9 . . ?
H01S C01J H01T 108.3 . . ?
C19 C24 H24 119.6 . . ?
C19 C24 C23 120.88(19) . . ?
C23 C24 H24 119.6 . . ?
O1 C01L C01E 108.28(14) . . ?
O1 C01L H01U 110.0 . . ?
O1 C01L H01V 110.0 . . ?
C01E C01L H01U 110.0 . . ?
C01E C01L H01V 110.0 . . ?
H01U C01L H01V 108.4 . . ?
O3 C01M C017 108.85(15) . . ?
O3 C01M H01W 109.9 . . ?
O3 C01M H01X 109.9 . . ?
C017 C01M H01W 109.9 . . ?
C017 C01M H01X 109.9 . . ?
H01W C01M H01X 108.3 . . ?
Si2 C12 H12A 109.5 . . ?
Si2 C12 H12B 109.5 . . ?
Si2 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C3 C4 C5 119.15(17) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.76(19) . . ?
C22 C21 H21 120.1 . . ?
Si2 C11 H11A 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
Si2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C22 C23 C24 120.0(2) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
O8 C01S H01Y 111.3 . . ?
O8 C01S H 111.3 . . ?
O8 C01S H5AA 101.3 . . ?
O8 C01S HA 101.3 . . ?
O8 C01S C01Y 102.3(2) . . ?
H01Y C01S H 109.2 . . ?
H5AA C01S HA 104.6 . . ?
C01Y C01S H01Y 111.3 . . ?
C01Y C01S H 111.3 . . ?
C0AA C01S O8 142.6(11) . . ?
C0AA C01S H5AA 101.3 . . ?
C0AA C01S HA 101.3 . . ?
O7 C01T H01Z 110.9 . . ?
O7 C01T HC 110.9 . . ?
O7 C01T H6AA 104.3 . . ?
O7 C01T HB 104.3 . . ?
O7 C01T C01V 104.20(18) . . ?
O7 C01T C3AA 131.8(9) . . ?
H01Z C01T HC 108.9 . . ?
H6AA C01T HB 105.6 . . ?
C01V C01T H01Z 110.9 . . ?
C01V C01T HC 110.9 . . ?
C3AA C01T H6AA 104.3 . . ?
C3AA C01T HB 104.3 . . ?
H01 C01U HF 108.9 . . ?
C01V C01U H01 110.8 . . ?
C01V C01U HF 110.8 . . ?
C01X C01U H01 110.8 . . ?
C01X C01U HF 110.8 . . ?
C01X C01U C01V 104.55(19) . . ?
C01T C01V C01U 104.1(2) . . ?
C01T C01V H0AA 110.9 . . ?
C01T C01V HG 110.9 . . ?
C01U C01V H0AA 110.9 . . ?
C01U C01V HG 110.9 . . ?
H0AA C01V HG 109.0 . . ?
O8 C01W H1AA 110.5 . . ?
O8 C01W HH 110.5 . . ?
O8 C01W H7AA 103.3 . . ?
O8 C01W HD 103.3 . . ?
O8 C01W C01Z 106.1(2) . . ?
O8 C01W C2AA 135.6(9) . . ?
H1AA C01W HH 108.7 . . ?
H7AA C01W HD 105.2 . . ?
C01Z C01W H1AA 110.5 . . ?
C01Z C01W HH 110.5 . . ?
C2AA C01W H7AA 103.3 . . ?
C2AA C01W HD 103.3 . . ?
O7 C01X C01U 106.53(19) . . ?
O7 C01X HK 110.4 . . ?
O7 C01X H2AA 110.4 . . ?
O7 C01X HE 107.8 . . ?
O7 C01X H8AA 107.8 . . ?
C01U C01X HK 110.4 . . ?
C01U C01X H2AA 110.4 . . ?
HK C01X H2AA 108.6 . . ?
HE C01X H8AA 107.1 . . ?
C1AA C01X O7 118.0(8) . . ?
C1AA C01X HE 107.8 . . ?
C1AA C01X H8AA 107.8 . . ?
C01S C01Y H3AA 111.0 . . ?
C01S C01Y HN 111.0 . . ?
H3AA C01Y HN 109.0 . . ?
C01Z C01Y C01S 103.9(2) . . ?
C01Z C01Y H3AA 111.0 . . ?
C01Z C01Y HN 111.0 . . ?
C01W C01Z C01Y 105.9(2) . . ?
C01W C01Z H4AA 110.6 . . ?
C01W C01Z HO 110.6 . . ?
C01Y C01Z H4AA 110.6 . . ?
C01Y C01Z HO 110.6 . . ?
H4AA C01Z HO 108.7 . . ?
C01X C1AA H1AB 109.5 . . ?
C01X C1AA H1AC 109.5 . . ?
C01X C1AA H1AD 109.5 . . ?
H1AB C1AA H1AC 109.5 . . ?
H1AB C1AA H1AD 109.5 . . ?
H1AC C1AA H1AD 109.5 . . ?
C01T C3AA H3AB 109.5 . . ?
C01T C3AA H3AC 109.5 . . ?
C01T C3AA H3AD 109.5 . . ?
H3AB C3AA H3AC 109.5 . . ?
H3AB C3AA H3AD 109.5 . . ?
H3AC C3AA H3AD 109.5 . . ?
C01S C0AA H0AB 109.5 . . ?
C01S C0AA H0AC 109.5 . . ?
C01S C0AA H0AD 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
H0AB C0AA H0AD 109.5 . . ?
H0AC C0AA H0AD 109.5 . . ?
C01W C2AA H2AB 109.5 . . ?
C01W C2AA H2AC 109.5 . . ?
C01W C2AA H2AD 109.5 . . ?
H2AB C2AA H2AC 109.5 . . ?
H2AB C2AA H2AD 109.5 . . ?
H2AC C2AA H2AD 109.5 . . ?

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

data_k18c6_fe_hmds2_trans_dppee
_database_code_depnum_ccdc_archive 'CCDC 1964496'
loop_
_audit_author_name
_audit_author_address
'Igor Mueller'
;Philipps University Marburg
Germany
;
_audit_update_record             
;
2019-11-08 deposited with the CCDC.	2020-01-20 downloaded from the CCDC.
;
_audit_creation_date             2019-11-06
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H58 Fe N2 P2 Si4, C20 H40 K O8'
_chemical_formula_sum            'C58 H98 Fe K N2 O8 P2 Si4'
_chemical_formula_weight         1220.63
_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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.5633(5)
_cell_length_b                   35.5283(14)
_cell_length_c                   15.3551(7)
_cell_angle_alpha                90
_cell_angle_beta                 99.326(2)
_cell_angle_gamma                90
_cell_volume                     6763.2(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9231
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      26.94
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   0.948
_shelx_estimated_absorpt_T_min   0.864
_exptl_absorpt_coefficient_mu    0.451
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.7141
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1249 before and 0.0515 after correction. The Ratio of minimum to maximum transmission is 0.9579. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2620
_exptl_crystal_size_max          0.333
_exptl_crystal_size_mid          0.287
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            158557
_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         26.977
_diffrn_reflns_theta_min         2.183
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker Quest D8'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12655
_reflns_number_total             14674
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.104
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     751
_refine_ls_number_reflns         14674
_refine_ls_number_restraints     231
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0414
_refine_ls_restrained_S_all      1.057
_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)+(0.0388P)²+8.4157P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0973
_refine_ls_wR_factor_ref         0.1018
_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
 P2-C00U \\sim P2-C26
 with sigma of 0.02
 C00U-C31 \\sim C26-C25
 with sigma of 0.02
 C00U-C27 \\sim C26-C22
 with sigma of 0.02
 C31-C30 \\sim C25-C1AA
 with sigma of 0.02
 C27-C28 \\sim C22-C23
 with sigma of 0.02
 C29-C30 \\sim C24-C1AA
 with sigma of 0.02
 C29-C28 \\sim C24-C23
 with sigma of 0.02
 P2-C31 \\sim P2-C25
 with sigma of 0.04
 P2-C27 \\sim P2-C22
 with sigma of 0.04
 C00U-C30 \\sim C26-C1AA
 with sigma of 0.04
 C00U-C28 \\sim C26-C23
 with sigma of 0.04
 C31-C27 \\sim C25-C22
 with sigma of 0.04
 C31-C29 \\sim C25-C24
 with sigma of 0.04
 C27-C29 \\sim C22-C24
 with sigma of 0.04
 C30-C28 \\sim C1AA-C23
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C22 \\sim C26 \\sim C25 \\sim C1AA \\sim C23 \\sim C24: within 1.7A with sigma
of 0.04 and sigma for terminal atoms of 0.08
C27 \\sim C00U \\sim C31 \\sim C30 \\sim C29 \\sim C28: within 1.7A with sigma
of 0.04 and sigma for terminal atoms of 0.08
Uanis(C30) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C27)
\\sim Ueq, Uanis(C00U) \\sim Ueq, Uanis(C31) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C25) \\sim Ueq, Uanis(C1AA) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C23)
\\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C26) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C22) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C1AA)
\\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C24) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C27) \\sim Ueq, Uanis(C00U) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C30)
\\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C28) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C22, C26, C25, C1AA, C23, C24
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C27, C00U, C31, C30, C29, C28
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C00U(0.8) C31(0.8) H31(0.8) C27(0.8) H27(0.8) C29(0.8) H29(0.8)
 C30(0.8) H30(0.8) C28(0.8) H28(0.8) C26(0.2) C25(0.2) H25(0.2) C1AA(0.2)
 H1AA(0.2) C24(0.2) H24(0.2) C23(0.2) H23(0.2) C22(0.2) H22(0.2)
6.a Ternary CH refined with riding coordinates:
 C1(H1), C2(H2)
6.b Secondary CH2 refined with riding coordinates:
 C01D(H01A,H01B), C01H(H01C,H01D), C01I(H01E,H01F), C01J(H01G,H01H), C01L(H01I,
 H01J), C01M(H01K,H01L), C01O(H01M,H01N), C01P(H01O,H01P), C01Q(H01Q,H01R),
 C01S(H01S,H01T), C01U(H01U,H01V), C01V(H01W,H01X), C01X(H01Y,H), C01Y(H01Z,HA),
  C01Z(H01,HB), C020(H02A,H02B), C021(H02C,H02D), C022(H02E,H02F), C023(H02G,
 H02H), C024(H02I,H02J)
6.c Aromatic/amide H refined with riding coordinates:
 C39(H39), C16(H16), C18(H18), C43(H43), C17(H17), C36(H36), C19(H19),
 C20(H20), C40(H40), C31(H31), C42(H42), C32(H32), C41(H41), C35(H35), C27(H27),
  C34(H34), C29(H29), C30(H30), C33(H33), C28(H28), C25(H25), C1AA(H1AA),
 C24(H24), C23(H23), C22(H22)
6.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C9(H9A,H9B,H9C),
 C13(H13A,H13B,H13C), C4(H4A,H4B,H4C), C10(H10A,H10B,H10C), C14(H14A,H14B,H14C),
  C11(H11A,H11B,H11C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.18699(2) 0.63525(2) 0.82807(2) 0.01122(7) Uani 1 1 d . . . . .
K1 K 0.69212(3) 0.62882(2) 0.32851(3) 0.01864(9) Uani 1 1 d . . . . .
P2 P 0.14051(4) 0.57913(2) 0.66144(3) 0.01385(10) Uani 1 1 d D . . . .
P1 P 0.43435(4) 0.63229(2) 0.81135(3) 0.01516(10) Uani 1 1 d . . . . .
Si3 Si 0.23170(5) 0.71816(2) 0.90336(4) 0.01818(12) Uani 1 1 d . . . . .
Si1 Si 0.19306(4) 0.58461(2) 1.00599(4) 0.01659(12) Uani 1 1 d . . . . .
Si2 Si -0.01443(4) 0.61921(2) 0.91673(4) 0.01809(12) Uani 1 1 d . . . . .
Si4 Si 0.09319(5) 0.71202(2) 0.72815(4) 0.01851(12) Uani 1 1 d . . . . .
O6 O 0.65478(13) 0.62569(5) 0.50414(11) 0.0311(4) Uani 1 1 d . . . . .
N1 N 0.11971(13) 0.60954(5) 0.92224(10) 0.0143(3) Uani 1 1 d . . . . .
O5 O 0.47928(13) 0.63559(5) 0.36262(11) 0.0321(4) Uani 1 1 d . . . . .
O3 O 0.75062(14) 0.65326(5) 0.16715(11) 0.0351(4) Uani 1 1 d . . . . .
N2 N 0.16756(13) 0.69105(4) 0.81841(10) 0.0154(3) Uani 1 1 d . . . . .
O4 O 0.53714(14) 0.66173(5) 0.20042(11) 0.0355(4) Uani 1 1 d . . . . .
O1 O 0.85043(15) 0.60166(6) 0.46200(11) 0.0400(4) Uani 1 1 d . . . . .
O2 O 0.91053(14) 0.63658(5) 0.31268(11) 0.0365(4) Uani 1 1 d . . . . .
C1 C 0.30070(15) 0.62371(5) 0.74869(12) 0.0136(4) Uani 1 1 d . . . . .
H1 H 0.2868 0.6356 0.6889 0.016 Uiso 1 1 calc R . . . .
C2 C 0.23873(15) 0.59037(5) 0.75807(12) 0.0130(4) Uani 1 1 d . . . . .
H2 H 0.2760 0.5690 0.7927 0.016 Uiso 1 1 calc R . . . .
O7 O 0.65258(18) 0.56344(5) 0.23252(15) 0.0507(5) Uani 1 1 d . . . . .
C15 C 0.06586(15) 0.53856(5) 0.69212(13) 0.0169(4) Uani 1 1 d . . . . .
C38 C 0.48594(16) 0.66678(5) 0.73849(13) 0.0166(4) Uani 1 1 d . . . . .
C12 C 0.07791(19) 0.68190(6) 0.62685(14) 0.0249(5) Uani 1 1 d . . . . .
H12A H 0.1486 0.6782 0.6091 0.037 Uiso 1 1 calc GR . . . .
H12B H 0.0295 0.6943 0.5790 0.037 Uiso 1 1 calc GR . . . .
H12C H 0.0476 0.6575 0.6394 0.037 Uiso 1 1 calc GR . . . .
C39 C 0.41855(17) 0.69366(6) 0.69217(14) 0.0215(4) Uani 1 1 d . . . . .
H39 H 0.3443 0.6943 0.6977 0.026 Uiso 1 1 calc R . . . .
C16 C 0.05679(18) 0.53030(6) 0.77905(15) 0.0243(5) Uani 1 1 d . . . . .
H16 H 0.0974 0.5443 0.8257 0.029 Uiso 1 1 calc R . . . .
C37 C 0.51412(16) 0.59118(6) 0.78730(15) 0.0210(4) Uani 1 1 d . . . . .
C3 C 0.34121(16) 0.58299(6) 0.99973(14) 0.0216(4) Uani 1 1 d . . . . .
H3A H 0.3524 0.5689 0.9471 0.032 Uiso 1 1 calc GR . . . .
H3B H 0.3799 0.5706 1.0525 0.032 Uiso 1 1 calc GR . . . .
H3C H 0.3686 0.6087 0.9962 0.032 Uiso 1 1 calc GR . . . .
C5 C 0.18045(18) 0.60298(7) 1.11951(13) 0.0252(5) Uani 1 1 d . . . . .
H5A H 0.1953 0.6301 1.1222 0.038 Uiso 1 1 calc GR . . . .
H5B H 0.2323 0.5900 1.1640 0.038 Uiso 1 1 calc GR . . . .
H5C H 0.1071 0.5984 1.1312 0.038 Uiso 1 1 calc GR . . . .
C18 C -0.07214(19) 0.48127(6) 0.73138(17) 0.0309(5) Uani 1 1 d . . . . .
H18 H -0.1188 0.4618 0.7449 0.037 Uiso 1 1 calc R . . . .
O8 O 0.7173(2) 0.70126(5) 0.37327(16) 0.0681(8) Uani 1 1 d . . . . .
C00U C 0.2204(4) 0.55847(12) 0.5825(3) 0.0160(9) Uani 0.8 1 d D U P A 1
C43 C 0.59549(17) 0.66769(6) 0.73191(15) 0.0241(5) Uani 1 1 d . . . . .
H43 H 0.6435 0.6505 0.7654 0.029 Uiso 1 1 calc R . . . .
C9 C 0.26544(18) 0.69046(6) 1.00730(14) 0.0237(4) Uani 1 1 d . . . . .
H9A H 0.1989 0.6810 1.0251 0.035 Uiso 1 1 calc GR . . . .
H9B H 0.3035 0.7066 1.0540 0.035 Uiso 1 1 calc GR . . . .
H9C H 0.3117 0.6692 0.9974 0.035 Uiso 1 1 calc GR . . . .
C17 C -0.0115(2) 0.50163(7) 0.79835(16) 0.0316(5) Uani 1 1 d . . . . .
H17 H -0.0163 0.4961 0.8581 0.038 Uiso 1 1 calc R . . . .
C13 C -0.04788(19) 0.72424(7) 0.74559(17) 0.0335(6) Uani 1 1 d . . . . .
H13A H -0.0850 0.7014 0.7599 0.050 Uiso 1 1 calc GR . . . .
H13B H -0.0875 0.7355 0.6916 0.050 Uiso 1 1 calc GR . . . .
H13C H -0.0445 0.7423 0.7943 0.050 Uiso 1 1 calc GR . . . .
C36 C 0.49394(17) 0.57182(6) 0.70783(15) 0.0243(5) Uani 1 1 d . . . . .
H36 H 0.4339 0.5787 0.6649 0.029 Uiso 1 1 calc R . . . .
C19 C -0.06444(19) 0.48939(7) 0.64451(17) 0.0305(5) Uani 1 1 d . . . . .
H19 H -0.1062 0.4756 0.5981 0.037 Uiso 1 1 calc R . . . .
C20 C 0.00390(18) 0.51760(6) 0.62501(15) 0.0257(5) Uani 1 1 d . . . . .
H20 H 0.0089 0.5228 0.5651 0.031 Uiso 1 1 calc R . . . .
C40 C 0.4587(2) 0.71960(6) 0.63795(15) 0.0301(5) Uani 1 1 d . . . . .
H40 H 0.4118 0.7377 0.6065 0.036 Uiso 1 1 calc R . . . .
C4 C 0.15496(19) 0.53333(6) 1.01094(15) 0.0262(5) Uani 1 1 d . . . . .
H4A H 0.0772 0.5312 1.0111 0.039 Uiso 1 1 calc GR . . . .
H4B H 0.1944 0.5220 1.0649 0.039 Uiso 1 1 calc GR . . . .
H4C H 0.1735 0.5201 0.9594 0.039 Uiso 1 1 calc GR . . . .
C31 C 0.2427(3) 0.58190(10) 0.5145(2) 0.0183(7) Uani 0.8 1 d D U P A 1
H31 H 0.2142 0.6067 0.5096 0.022 Uiso 0.8 1 calc R . P A 1
C10 C 0.1493(2) 0.75926(6) 0.93291(16) 0.0321(5) Uani 1 1 d . . . . .
H10A H 0.1318 0.7759 0.8817 0.048 Uiso 1 1 calc GR . . . .
H10B H 0.1908 0.7733 0.9820 0.048 Uiso 1 1 calc GR . . . .
H10C H 0.0824 0.7500 0.9504 0.048 Uiso 1 1 calc GR . . . .
C14 C 0.1520(2) 0.75753(6) 0.69392(15) 0.0296(5) Uani 1 1 d . . . . .
H14A H 0.1573 0.7757 0.7425 0.044 Uiso 1 1 calc GR . . . .
H14B H 0.1053 0.7677 0.6420 0.044 Uiso 1 1 calc GR . . . .
H14C H 0.2240 0.7528 0.6796 0.044 Uiso 1 1 calc GR . . . .
C11 C 0.3641(2) 0.73807(7) 0.88264(16) 0.0332(6) Uani 1 1 d . . . . .
H11A H 0.4152 0.7175 0.8793 0.050 Uiso 1 1 calc GR . . . .
H11B H 0.3931 0.7550 0.9310 0.050 Uiso 1 1 calc GR . . . .
H11C H 0.3530 0.7520 0.8269 0.050 Uiso 1 1 calc GR . . . .
C7 C -0.03754(19) 0.66720(7) 0.96072(16) 0.0298(5) Uani 1 1 d . . . . .
H7A H -0.0016 0.6690 1.0222 0.045 Uiso 1 1 calc GR . . . .
H7B H -0.1151 0.6714 0.9578 0.045 Uiso 1 1 calc GR . . . .
H7C H -0.0080 0.6863 0.9252 0.045 Uiso 1 1 calc GR . . . .
C8 C -0.08830(17) 0.61723(7) 0.80010(14) 0.0260(5) Uani 1 1 d . . . . .
H8A H -0.0508 0.6330 0.7622 0.039 Uiso 1 1 calc GR . . . .
H8B H -0.1621 0.6265 0.7983 0.039 Uiso 1 1 calc GR . . . .
H8C H -0.0905 0.5912 0.7790 0.039 Uiso 1 1 calc GR . . . .
C42 C 0.6351(2) 0.69341(7) 0.67717(17) 0.0331(5) Uani 1 1 d . . . . .
H42 H 0.7096 0.6933 0.6723 0.040 Uiso 1 1 calc R . . . .
C32 C 0.60131(19) 0.57995(7) 0.84981(19) 0.0347(6) Uani 1 1 d . . . . .
H32 H 0.6152 0.5923 0.9054 0.042 Uiso 1 1 calc R . . . .
C6 C -0.08855(18) 0.58554(7) 0.98110(15) 0.0282(5) Uani 1 1 d . . . . .
H6A H -0.0864 0.5602 0.9564 0.042 Uiso 1 1 calc GR . . . .
H6B H -0.1637 0.5936 0.9772 0.042 Uiso 1 1 calc GR . . . .
H6C H -0.0539 0.5853 1.0431 0.042 Uiso 1 1 calc GR . . . .
C01D C 0.8368(2) 0.60634(8) 0.55055(15) 0.0352(6) Uani 1 1 d . . . . .
H01A H 0.8597 0.6320 0.5706 0.042 Uiso 1 1 calc R . . . .
H01B H 0.8826 0.5880 0.5881 0.042 Uiso 1 1 calc R . . . .
C41 C 0.5664(2) 0.71924(7) 0.62957(17) 0.0351(6) Uani 1 1 d . . . . .
H41 H 0.5933 0.7366 0.5914 0.042 Uiso 1 1 calc R . . . .
C35 C 0.56048(19) 0.54259(7) 0.69053(19) 0.0358(6) Uani 1 1 d . . . . .
H35 H 0.5455 0.5295 0.6360 0.043 Uiso 1 1 calc R . . . .
C27 C 0.2623(3) 0.52217(11) 0.5876(3) 0.0231(8) Uani 0.8 1 d D U P A 1
H27 H 0.2468 0.5057 0.6327 0.028 Uiso 0.8 1 calc R . P A 1
C01H C 0.9679(2) 0.60589(9) 0.35400(18) 0.0458(7) Uani 1 1 d . . . . .
H01C H 1.0448 0.6078 0.3474 0.055 Uiso 1 1 calc R . . . .
H01D H 0.9388 0.5822 0.3259 0.055 Uiso 1 1 calc R . . . .
C01I C 0.5458(2) 0.62260(8) 0.51412(16) 0.0344(6) Uani 1 1 d . . . . .
H01E H 0.5375 0.6295 0.5752 0.041 Uiso 1 1 calc R . . . .
H01F H 0.5213 0.5963 0.5034 0.041 Uiso 1 1 calc R . . . .
C01J C 0.7208(2) 0.60051(7) 0.55998(16) 0.0375(6) Uani 1 1 d . . . . .
H01G H 0.6992 0.5743 0.5442 0.045 Uiso 1 1 calc R . . . .
H01H H 0.7116 0.6048 0.6220 0.045 Uiso 1 1 calc R . . . .
C34 C 0.6483(2) 0.53238(7) 0.7520(2) 0.0471(8) Uani 1 1 d . . . . .
H34 H 0.6947 0.5127 0.7394 0.057 Uiso 1 1 calc R . . . .
C01L C 0.7916(2) 0.74619(7) 0.47793(18) 0.0389(6) Uani 1 1 d . . . . .
H01I H 0.8600 0.7601 0.4782 0.047 Uiso 1 1 calc R . . . .
H01J H 0.7734 0.7464 0.5383 0.047 Uiso 1 1 calc R . . . .
C01M C 0.8521(2) 0.67071(8) 0.18058(18) 0.0401(6) Uani 1 1 d . . . . .
H01K H 0.8498 0.6939 0.2161 0.048 Uiso 1 1 calc R . . . .
H01L H 0.8724 0.6778 0.1231 0.048 Uiso 1 1 calc R . . . .
C29 C 0.3480(3) 0.53324(12) 0.4613(2) 0.0285(7) Uani 0.8 1 d D U P A 1
H29 H 0.3920 0.5247 0.4205 0.034 Uiso 0.8 1 calc R . P A 1
C01O C 0.4115(2) 0.65713(8) 0.29939(17) 0.0360(6) Uani 1 1 d . . . . .
H01M H 0.4240 0.6843 0.3119 0.043 Uiso 1 1 calc R . . . .
H01N H 0.3351 0.6515 0.3027 0.043 Uiso 1 1 calc R . . . .
C01P C 0.4781(2) 0.64843(8) 0.44955(16) 0.0350(6) Uani 1 1 d . . . . .
H01O H 0.4031 0.6489 0.4617 0.042 Uiso 1 1 calc R . . . .
H01P H 0.5072 0.6744 0.4562 0.042 Uiso 1 1 calc R . . . .
C01Q C 0.5621(2) 0.65763(9) 0.11493(16) 0.0419(7) Uani 1 1 d . . . . .
H01Q H 0.5079 0.6709 0.0718 0.050 Uiso 1 1 calc R . . . .
H01R H 0.5613 0.6307 0.0986 0.050 Uiso 1 1 calc R . . . .
C30 C 0.3060(3) 0.56936(10) 0.4538(2) 0.0253(7) Uani 0.8 1 d D U P A 1
H30 H 0.3202 0.5854 0.4076 0.030 Uiso 0.8 1 calc R . P A 1
C01S C 0.9581(2) 0.60553(10) 0.45028(18) 0.0467(7) Uani 1 1 d . . . . .
H01S H 1.0010 0.5844 0.4798 0.056 Uiso 1 1 calc R . . . .
H01T H 0.9877 0.6293 0.4781 0.056 Uiso 1 1 calc R . . . .
C33 C 0.6683(2) 0.55082(7) 0.8313(2) 0.0490(8) Uani 1 1 d . . . . .
H33 H 0.7283 0.5437 0.8740 0.059 Uiso 1 1 calc R . . . .
C01U C 0.5624(2) 0.53856(8) 0.2248(2) 0.0431(6) Uani 1 1 d . . . . .
H01U H 0.4941 0.5530 0.2141 0.052 Uiso 1 1 calc R . . . .
H01V H 0.5645 0.5237 0.2797 0.052 Uiso 1 1 calc R . . . .
C01V C 0.4343(2) 0.64823(8) 0.20853(18) 0.0393(6) Uani 1 1 d . . . . .
H01W H 0.4311 0.6207 0.1988 0.047 Uiso 1 1 calc R . . . .
H01X H 0.3793 0.6602 0.1636 0.047 Uiso 1 1 calc R . . . .
C28 C 0.3263(3) 0.50947(11) 0.5281(3) 0.0315(8) Uani 0.8 1 d D U P A 1
H28 H 0.3551 0.4847 0.5330 0.038 Uiso 0.8 1 calc R . P A 1
C01X C 0.7011(3) 0.76362(8) 0.41239(19) 0.0454(7) Uani 1 1 d . . . . .
H01Y H 0.6379 0.7692 0.4411 0.054 Uiso 1 1 calc R . . . .
H H 0.7256 0.7872 0.3875 0.054 Uiso 1 1 calc R . . . .
C01Y C 0.6374(3) 0.53531(9) 0.0935(2) 0.0582(9) Uani 1 1 d . . . . .
H01Z H 0.5929 0.5537 0.0552 0.070 Uiso 1 1 calc R . . . .
HA H 0.6756 0.5188 0.0567 0.070 Uiso 1 1 calc R . . . .
C01Z C 0.6725(2) 0.67399(9) 0.11375(19) 0.0477(7) Uani 1 1 d . . . . .
H01 H 0.6879 0.6740 0.0525 0.057 Uiso 1 1 calc R . . . .
HB H 0.6743 0.7004 0.1348 0.057 Uiso 1 1 calc R . . . .
C020 C 0.9334(2) 0.64391(9) 0.22788(19) 0.0447(7) Uani 1 1 d . . . . .
H02A H 0.9319 0.6201 0.1942 0.054 Uiso 1 1 calc R . . . .
H02B H 1.0066 0.6549 0.2324 0.054 Uiso 1 1 calc R . . . .
C021 C 0.5705(3) 0.51287(9) 0.1478(2) 0.0604(9) Uani 1 1 d . . . . .
H02C H 0.6065 0.4889 0.1679 0.072 Uiso 1 1 calc R . . . .
H02D H 0.4983 0.5073 0.1138 0.072 Uiso 1 1 calc R . . . .
C022 C 0.7151(3) 0.55463(9) 0.1648(2) 0.0580(9) Uani 1 1 d . . . . .
H02E H 0.7759 0.5377 0.1878 0.070 Uiso 1 1 calc R . . . .
H02F H 0.7444 0.5778 0.1418 0.070 Uiso 1 1 calc R . . . .
C023 C 0.6744(3) 0.73507(8) 0.3434(2) 0.0577(9) Uani 1 1 d . . . . .
H02G H 0.5951 0.7328 0.3275 0.069 Uiso 1 1 calc R . . . .
H02H H 0.7038 0.7427 0.2899 0.069 Uiso 1 1 calc R . . . .
C024 C 0.8007(3) 0.70736(9) 0.4468(2) 0.0720(12) Uani 1 1 d . . . . .
H02I H 0.8721 0.7035 0.4289 0.086 Uiso 1 1 calc R . . . .
H02J H 0.7931 0.6894 0.4946 0.086 Uiso 1 1 calc R . . . .
C26 C 0.226(2) 0.5511(5) 0.5961(14) 0.025(4) Uani 0.2 1 d D U P A 2
C25 C 0.2581(15) 0.5699(5) 0.5260(11) 0.031(4) Uani 0.2 1 d D U P A 2
H25 H 0.2360 0.5952 0.5150 0.037 Uiso 0.2 1 calc R . P A 2
C1AA C 0.3232(14) 0.5524(5) 0.4696(11) 0.042(4) Uani 0.2 1 d D U P A 2
H1AA H 0.3444 0.5648 0.4203 0.051 Uiso 0.2 1 calc R . P A 2
C24 C 0.3521(15) 0.5165(5) 0.4926(13) 0.045(4) Uani 0.2 1 d D U P A 2
H24 H 0.3968 0.5040 0.4575 0.054 Uiso 0.2 1 calc R . P A 2
C23 C 0.3231(14) 0.4963(5) 0.5619(12) 0.047(4) Uani 0.2 1 d D U P A 2
H23 H 0.3464 0.4711 0.5732 0.056 Uiso 0.2 1 calc R . P A 2
C22 C 0.2590(15) 0.5142(4) 0.6143(11) 0.029(4) Uani 0.2 1 d D U P A 2
H22 H 0.2375 0.5013 0.6627 0.035 Uiso 0.2 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 2.0090(16) . ?
Fe1 N2 1.9999(16) . ?
Fe1 C1 2.0637(19) . ?
Fe1 C2 2.0851(18) . ?
K1 O6 2.8134(17) . ?
K1 O5 2.8171(17) . ?
K1 O3 2.8326(17) . ?
K1 O4 2.7902(18) . ?
K1 O1 2.7870(18) . ?
K1 O2 2.8073(18) . ?
K1 O7 2.7526(19) . ?
K1 O8 2.670(2) . ?
P2 C2 1.8139(19) . ?
P2 C15 1.823(2) . ?
P2 C00U 1.846(3) . ?
P2 C26 1.873(13) . ?
P1 C1 1.8205(19) . ?
P1 C38 1.846(2) . ?
P1 C37 1.842(2) . ?
Si3 N2 1.7140(17) . ?
Si3 C9 1.864(2) . ?
Si3 C10 1.888(2) . ?
Si3 C11 1.881(2) . ?
Si1 N1 1.7039(16) . ?
Si1 C3 1.880(2) . ?
Si1 C5 1.892(2) . ?
Si1 C4 1.888(2) . ?
Si2 N1 1.7086(17) . ?
Si2 C7 1.874(2) . ?
Si2 C8 1.880(2) . ?
Si2 C6 1.890(2) . ?
Si4 N2 1.7114(17) . ?
Si4 C12 1.872(2) . ?
Si4 C13 1.885(2) . ?
Si4 C14 1.888(2) . ?
O6 C01I 1.406(3) . ?
O6 C01J 1.412(3) . ?
O5 C01O 1.409(3) . ?
O5 C01P 1.413(3) . ?
O3 C01M 1.403(3) . ?
O3 C01Z 1.385(3) . ?
O4 C01Q 1.406(3) . ?
O4 C01V 1.403(3) . ?
O1 C01D 1.407(3) . ?
O1 C01S 1.400(3) . ?
O2 C01H 1.401(3) . ?
O2 C020 1.403(3) . ?
C1 H1 1.0000 . ?
C1 C2 1.438(3) . ?
C2 H2 1.0000 . ?
O7 C01U 1.427(3) . ?
O7 C022 1.436(4) . ?
C15 C16 1.389(3) . ?
C15 C20 1.401(3) . ?
C38 C39 1.393(3) . ?
C38 C43 1.397(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C39 H39 0.9500 . ?
C39 C40 1.391(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.394(3) . ?
C37 C36 1.388(3) . ?
C37 C32 1.393(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C18 H18 0.9500 . ?
C18 C17 1.381(3) . ?
C18 C19 1.383(4) . ?
O8 C023 1.365(3) . ?
O8 C024 1.427(4) . ?
C00U C31 1.399(4) . ?
C00U C27 1.390(4) . ?
C43 H43 0.9500 . ?
C43 C42 1.388(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C17 H17 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C36 H36 0.9500 . ?
C36 C35 1.386(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.384(3) . ?
C20 H20 0.9500 . ?
C40 H40 0.9500 . ?
C40 C41 1.380(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C31 H31 0.9500 . ?
C31 C30 1.393(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C42 H42 0.9500 . ?
C42 C41 1.384(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.392(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C01D H01A 0.9900 . ?
C01D H01B 0.9900 . ?
C01D C01J 1.502(4) . ?
C41 H41 0.9500 . ?
C35 H35 0.9500 . ?
C35 C34 1.379(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.386(5) . ?
C01H H01C 0.9900 . ?
C01H H01D 0.9900 . ?
C01H C01S 1.503(4) . ?
C01I H01E 0.9900 . ?
C01I H01F 0.9900 . ?
C01I C01P 1.509(4) . ?
C01J H01G 0.9900 . ?
C01J H01H 0.9900 . ?
C34 H34 0.9500 . ?
C34 C33 1.371(4) . ?
C01L H01I 0.9900 . ?
C01L H01J 0.9900 . ?
C01L C01X 1.522(4) . ?
C01L C024 1.471(4) . ?
C01M H01K 0.9900 . ?
C01M H01L 0.9900 . ?
C01M C020 1.496(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.385(5) . ?
C29 C28 1.390(6) . ?
C01O H01M 0.9900 . ?
C01O H01N 0.9900 . ?
C01O C01V 1.502(4) . ?
C01P H01O 0.9900 . ?
C01P H01P 0.9900 . ?
C01Q H01Q 0.9900 . ?
C01Q H01R 0.9900 . ?
C01Q C01Z 1.506(4) . ?
C30 H30 0.9500 . ?
C01S H01S 0.9900 . ?
C01S H01T 0.9900 . ?
C33 H33 0.9500 . ?
C01U H01U 0.9900 . ?
C01U H01V 0.9900 . ?
C01U C021 1.511(4) . ?
C01V H01W 0.9900 . ?
C01V H01X 0.9900 . ?
C28 H28 0.9500 . ?
C01X H01Y 0.9900 . ?
C01X H 0.9900 . ?
C01X C023 1.466(4) . ?
C01Y H01Z 0.9900 . ?
C01Y HA 0.9900 . ?
C01Y C021 1.505(5) . ?
C01Y C022 1.509(5) . ?
C01Z H01 0.9900 . ?
C01Z HB 0.9900 . ?
C020 H02A 0.9900 . ?
C020 H02B 0.9900 . ?
C021 H02C 0.9900 . ?
C021 H02D 0.9900 . ?
C022 H02E 0.9900 . ?
C022 H02F 0.9900 . ?
C023 H02G 0.9900 . ?
C023 H02H 0.9900 . ?
C024 H02I 0.9900 . ?
C024 H02J 0.9900 . ?
C26 C25 1.381(15) . ?
C26 C22 1.388(15) . ?
C25 H25 0.9500 . ?
C25 C1AA 1.425(15) . ?
C1AA H1AA 0.9500 . ?
C1AA C24 1.359(17) . ?
C24 H24 0.9500 . ?
C24 C23 1.379(16) . ?
C23 H23 0.9500 . ?
C23 C22 1.381(14) . ?
C22 H22 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 C1 138.33(7) . . ?
N1 Fe1 C2 103.06(7) . . ?
N2 Fe1 N1 116.33(7) . . ?
N2 Fe1 C1 103.94(7) . . ?
N2 Fe1 C2 139.85(7) . . ?
C1 Fe1 C2 40.55(7) . . ?
O6 K1 O5 60.95(5) . . ?
O6 K1 O3 163.29(5) . . ?
O5 K1 O3 121.67(5) . . ?
O4 K1 O6 119.11(5) . . ?
O4 K1 O5 61.33(5) . . ?
O4 K1 O3 60.35(5) . . ?
O4 K1 O2 118.56(5) . . ?
O1 K1 O6 59.42(5) . . ?
O1 K1 O5 118.59(5) . . ?
O1 K1 O3 119.61(6) . . ?
O1 K1 O4 175.43(6) . . ?
O1 K1 O2 60.44(5) . . ?
O2 K1 O6 113.83(5) . . ?
O2 K1 O5 168.03(5) . . ?
O2 K1 O3 59.89(5) . . ?
O7 K1 O6 115.87(6) . . ?
O7 K1 O5 94.43(6) . . ?
O7 K1 O3 80.81(6) . . ?
O7 K1 O4 86.07(6) . . ?
O7 K1 O1 98.46(7) . . ?
O7 K1 O2 97.51(6) . . ?
O8 K1 O6 79.77(7) . . ?
O8 K1 O5 86.92(7) . . ?
O8 K1 O3 83.85(7) . . ?
O8 K1 O4 79.48(6) . . ?
O8 K1 O1 95.96(6) . . ?
O8 K1 O2 81.42(7) . . ?
O8 K1 O7 162.74(7) . . ?
C2 P2 C15 105.85(9) . . ?
C2 P2 C00U 104.7(2) . . ?
C2 P2 C26 100.4(9) . . ?
C15 P2 C00U 102.27(17) . . ?
C15 P2 C26 94.7(7) . . ?
C1 P1 C38 100.08(9) . . ?
C1 P1 C37 104.27(9) . . ?
C37 P1 C38 98.57(9) . . ?
N2 Si3 C9 111.62(9) . . ?
N2 Si3 C10 114.15(10) . . ?
N2 Si3 C11 113.71(9) . . ?
C9 Si3 C10 105.07(10) . . ?
C9 Si3 C11 104.98(11) . . ?
C11 Si3 C10 106.52(12) . . ?
N1 Si1 C3 113.34(9) . . ?
N1 Si1 C5 113.59(9) . . ?
N1 Si1 C4 114.98(9) . . ?
C3 Si1 C5 106.80(10) . . ?
C3 Si1 C4 103.42(10) . . ?
C4 Si1 C5 103.65(10) . . ?
N1 Si2 C7 111.99(10) . . ?
N1 Si2 C8 111.74(9) . . ?
N1 Si2 C6 114.35(9) . . ?
C7 Si2 C8 107.22(11) . . ?
C7 Si2 C6 105.61(11) . . ?
C8 Si2 C6 105.39(10) . . ?
N2 Si4 C12 113.15(9) . . ?
N2 Si4 C13 112.81(10) . . ?
N2 Si4 C14 114.29(10) . . ?
C12 Si4 C13 106.11(11) . . ?
C12 Si4 C14 104.49(10) . . ?
C13 Si4 C14 105.17(11) . . ?
C01I O6 K1 115.09(13) . . ?
C01I O6 C01J 111.75(19) . . ?
C01J O6 K1 115.75(15) . . ?
Si1 N1 Fe1 122.71(9) . . ?
Si1 N1 Si2 123.40(10) . . ?
Si2 N1 Fe1 113.55(8) . . ?
C01O O5 K1 113.83(14) . . ?
C01O O5 C01P 112.20(19) . . ?
C01P O5 K1 111.02(14) . . ?
C01M O3 K1 111.44(14) . . ?
C01Z O3 K1 114.92(15) . . ?
C01Z O3 C01M 113.1(2) . . ?
Si3 N2 Fe1 117.64(9) . . ?
Si4 N2 Fe1 122.39(9) . . ?
Si4 N2 Si3 119.95(10) . . ?
C01Q O4 K1 112.26(15) . . ?
C01V O4 K1 109.99(14) . . ?
C01V O4 C01Q 113.3(2) . . ?
C01D O1 K1 119.04(14) . . ?
C01S O1 K1 117.43(15) . . ?
C01S O1 C01D 112.6(2) . . ?
C01H O2 K1 108.83(16) . . ?
C01H O2 C020 113.4(2) . . ?
C020 O2 K1 116.68(15) . . ?
Fe1 C1 H1 115.1 . . ?
P1 C1 Fe1 108.79(9) . . ?
P1 C1 H1 115.1 . . ?
C2 C1 Fe1 70.53(10) . . ?
C2 C1 P1 123.58(14) . . ?
C2 C1 H1 115.1 . . ?
Fe1 C2 H2 117.7 . . ?
P2 C2 Fe1 111.25(9) . . ?
P2 C2 H2 117.7 . . ?
C1 C2 Fe1 68.93(10) . . ?
C1 C2 P2 114.03(14) . . ?
C1 C2 H2 117.7 . . ?
C01U O7 K1 129.72(17) . . ?
C01U O7 C022 109.0(2) . . ?
C022 O7 K1 119.96(17) . . ?
C16 C15 P2 122.76(15) . . ?
C16 C15 C20 118.17(19) . . ?
C20 C15 P2 118.57(16) . . ?
C39 C38 P1 121.37(16) . . ?
C39 C38 C43 118.16(19) . . ?
C43 C38 P1 120.40(16) . . ?
Si4 C12 H12A 109.5 . . ?
Si4 C12 H12B 109.5 . . ?
Si4 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C38 C39 H39 119.7 . . ?
C40 C39 C38 120.7(2) . . ?
C40 C39 H39 119.7 . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.5(2) . . ?
C17 C16 H16 119.7 . . ?
C36 C37 P1 122.78(16) . . ?
C36 C37 C32 118.4(2) . . ?
C32 C37 P1 118.78(18) . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1 C5 H5A 109.5 . . ?
Si1 C5 H5B 109.5 . . ?
Si1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C17 C18 H18 120.3 . . ?
C17 C18 C19 119.5(2) . . ?
C19 C18 H18 120.3 . . ?
C023 O8 K1 137.55(17) . . ?
C023 O8 C024 109.4(2) . . ?
C024 O8 K1 113.04(16) . . ?
C31 C00U P2 116.7(3) . . ?
C27 C00U P2 125.0(3) . . ?
C27 C00U C31 118.3(3) . . ?
C38 C43 H43 119.5 . . ?
C42 C43 C38 120.9(2) . . ?
C42 C43 H43 119.5 . . ?
Si3 C9 H9A 109.5 . . ?
Si3 C9 H9B 109.5 . . ?
Si3 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.6(2) . . ?
C18 C17 H17 119.7 . . ?
Si4 C13 H13A 109.5 . . ?
Si4 C13 H13B 109.5 . . ?
Si4 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C37 C36 H36 119.7 . . ?
C35 C36 C37 120.7(2) . . ?
C35 C36 H36 119.7 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.2(2) . . ?
C20 C19 H19 119.9 . . ?
C15 C20 H20 119.5 . . ?
C19 C20 C15 121.1(2) . . ?
C19 C20 H20 119.5 . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.4(2) . . ?
C41 C40 H40 119.8 . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C00U C31 H31 119.5 . . ?
C30 C31 C00U 120.9(3) . . ?
C30 C31 H31 119.5 . . ?
Si3 C10 H10A 109.5 . . ?
Si3 C10 H10B 109.5 . . ?
Si3 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si4 C14 H14A 109.5 . . ?
Si4 C14 H14B 109.5 . . ?
Si4 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si3 C11 H11A 109.5 . . ?
Si3 C11 H11B 109.5 . . ?
Si3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si2 C7 H7A 109.5 . . ?
Si2 C7 H7B 109.5 . . ?
Si2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si2 C8 H8A 109.5 . . ?
Si2 C8 H8B 109.5 . . ?
Si2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C43 C42 H42 119.9 . . ?
C41 C42 C43 120.1(2) . . ?
C41 C42 H42 119.9 . . ?
C37 C32 H32 119.8 . . ?
C33 C32 C37 120.4(3) . . ?
C33 C32 H32 119.8 . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O1 C01D H01A 109.6 . . ?
O1 C01D H01B 109.6 . . ?
O1 C01D C01J 110.4(2) . . ?
H01A C01D H01B 108.1 . . ?
C01J C01D H01A 109.6 . . ?
C01J C01D H01B 109.6 . . ?
C40 C41 C42 119.6(2) . . ?
C40 C41 H41 120.2 . . ?
C42 C41 H41 120.2 . . ?
C36 C35 H35 119.8 . . ?
C34 C35 C36 120.4(3) . . ?
C34 C35 H35 119.8 . . ?
C00U C27 H27 119.3 . . ?
C28 C27 C00U 121.3(4) . . ?
C28 C27 H27 119.3 . . ?
O2 C01H H01C 109.8 . . ?
O2 C01H H01D 109.8 . . ?
O2 C01H C01S 109.5(2) . . ?
H01C C01H H01D 108.2 . . ?
C01S C01H H01C 109.8 . . ?
C01S C01H H01D 109.8 . . ?
O6 C01I H01E 109.7 . . ?
O6 C01I H01F 109.7 . . ?
O6 C01I C01P 109.6(2) . . ?
H01E C01I H01F 108.2 . . ?
C01P C01I H01E 109.7 . . ?
C01P C01I H01F 109.7 . . ?
O6 C01J C01D 109.7(2) . . ?
O6 C01J H01G 109.7 . . ?
O6 C01J H01H 109.7 . . ?
C01D C01J H01G 109.7 . . ?
C01D C01J H01H 109.7 . . ?
H01G C01J H01H 108.2 . . ?
C35 C34 H34 120.2 . . ?
C33 C34 C35 119.6(2) . . ?
C33 C34 H34 120.2 . . ?
H01I C01L H01J 108.9 . . ?
C01X C01L H01I 110.8 . . ?
C01X C01L H01J 110.8 . . ?
C024 C01L H01I 110.8 . . ?
C024 C01L H01J 110.8 . . ?
C024 C01L C01X 104.8(2) . . ?
O3 C01M H01K 109.9 . . ?
O3 C01M H01L 109.9 . . ?
O3 C01M C020 108.8(2) . . ?
H01K C01M H01L 108.3 . . ?
C020 C01M H01K 109.9 . . ?
C020 C01M H01L 109.9 . . ?
C30 C29 H29 119.8 . . ?
C30 C29 C28 120.4(3) . . ?
C28 C29 H29 119.8 . . ?
O5 C01O H01M 109.7 . . ?
O5 C01O H01N 109.7 . . ?
O5 C01O C01V 109.9(2) . . ?
H01M C01O H01N 108.2 . . ?
C01V C01O H01M 109.7 . . ?
C01V C01O H01N 109.7 . . ?
O5 C01P C01I 109.5(2) . . ?
O5 C01P H01O 109.8 . . ?
O5 C01P H01P 109.8 . . ?
C01I C01P H01O 109.8 . . ?
C01I C01P H01P 109.8 . . ?
H01O C01P H01P 108.2 . . ?
O4 C01Q H01Q 110.0 . . ?
O4 C01Q H01R 110.0 . . ?
O4 C01Q C01Z 108.5(2) . . ?
H01Q C01Q H01R 108.4 . . ?
C01Z C01Q H01Q 110.0 . . ?
C01Z C01Q H01R 110.0 . . ?
C31 C30 H30 120.3 . . ?
C29 C30 C31 119.5(3) . . ?
C29 C30 H30 120.3 . . ?
O1 C01S C01H 111.2(2) . . ?
O1 C01S H01S 109.4 . . ?
O1 C01S H01T 109.4 . . ?
C01H C01S H01S 109.4 . . ?
C01H C01S H01T 109.4 . . ?
H01S C01S H01T 108.0 . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.5(2) . . ?
C34 C33 H33 119.8 . . ?
O7 C01U H01U 110.4 . . ?
O7 C01U H01V 110.4 . . ?
O7 C01U C021 106.6(2) . . ?
H01U C01U H01V 108.6 . . ?
C021 C01U H01U 110.4 . . ?
C021 C01U H01V 110.4 . . ?
O4 C01V C01O 109.1(2) . . ?
O4 C01V H01W 109.9 . . ?
O4 C01V H01X 109.9 . . ?
C01O C01V H01W 109.9 . . ?
C01O C01V H01X 109.9 . . ?
H01W C01V H01X 108.3 . . ?
C27 C28 C29 119.5(3) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C01L C01X H01Y 110.8 . . ?
C01L C01X H 110.8 . . ?
H01Y C01X H 108.9 . . ?
C023 C01X C01L 104.8(2) . . ?
C023 C01X H01Y 110.8 . . ?
C023 C01X H 110.8 . . ?
H01Z C01Y HA 109.4 . . ?
C021 C01Y H01Z 111.5 . . ?
C021 C01Y HA 111.5 . . ?
C021 C01Y C022 101.1(3) . . ?
C022 C01Y H01Z 111.5 . . ?
C022 C01Y HA 111.5 . . ?
O3 C01Z C01Q 110.7(2) . . ?
O3 C01Z H01 109.5 . . ?
O3 C01Z HB 109.5 . . ?
C01Q C01Z H01 109.5 . . ?
C01Q C01Z HB 109.5 . . ?
H01 C01Z HB 108.1 . . ?
O2 C020 C01M 110.0(2) . . ?
O2 C020 H02A 109.7 . . ?
O2 C020 H02B 109.7 . . ?
C01M C020 H02A 109.7 . . ?
C01M C020 H02B 109.7 . . ?
H02A C020 H02B 108.2 . . ?
C01U C021 H02C 111.1 . . ?
C01U C021 H02D 111.1 . . ?
C01Y C021 C01U 103.2(2) . . ?
C01Y C021 H02C 111.1 . . ?
C01Y C021 H02D 111.1 . . ?
H02C C021 H02D 109.1 . . ?
O7 C022 C01Y 105.0(3) . . ?
O7 C022 H02E 110.7 . . ?
O7 C022 H02F 110.7 . . ?
C01Y C022 H02E 110.7 . . ?
C01Y C022 H02F 110.7 . . ?
H02E C022 H02F 108.8 . . ?
O8 C023 C01X 109.5(2) . . ?
O8 C023 H02G 109.8 . . ?
O8 C023 H02H 109.8 . . ?
C01X C023 H02G 109.8 . . ?
C01X C023 H02H 109.8 . . ?
H02G C023 H02H 108.2 . . ?
O8 C024 C01L 108.3(2) . . ?
O8 C024 H02I 110.0 . . ?
O8 C024 H02J 110.0 . . ?
C01L C024 H02I 110.0 . . ?
C01L C024 H02J 110.0 . . ?
H02I C024 H02J 108.4 . . ?
C25 C26 P2 115.2(11) . . ?
C25 C26 C22 119.9(12) . . ?
C22 C26 P2 124.9(12) . . ?
C26 C25 H25 119.0 . . ?
C26 C25 C1AA 122.1(14) . . ?
C1AA C25 H25 119.0 . . ?
C25 C1AA H1AA 123.0 . . ?
C24 C1AA C25 113.9(13) . . ?
C24 C1AA H1AA 123.0 . . ?
C1AA C24 H24 116.7 . . ?
C1AA C24 C23 126.6(14) . . ?
C23 C24 H24 116.7 . . ?
C24 C23 H23 121.2 . . ?
C24 C23 C22 117.5(15) . . ?
C22 C23 H23 121.2 . . ?
C26 C22 H22 120.0 . . ?
C23 C22 C26 120.0(14) . . ?
C23 C22 H22 120.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
