# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_Final_Fe42-
_database_code_depnum_ccdc_archive 'CCDC 2440298'
loop_
_audit_author_name
_audit_author_address
'Vincent M. Lynch'
;University of Texas at Austin
United States of America
;
_audit_update_record             
;
2026-04-21 deposited with the CCDC.	2026-04-30 downloaded from the CCDC.
;
_audit_creation_date             2026-04-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6380)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        Fe4^2-
_chemical_formula_moiety         'C67.5 H72 Fe6 K3 O36, 2.5(C6 H5 F)'
_chemical_formula_sum            'C82.50 H84.50 F2.50 Fe6 K3 O36'
_chemical_formula_weight         2151.90
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   11.2695(7)
_cell_length_b                   20.7691(14)
_cell_length_c                   22.4933(12)
_cell_angle_alpha                113.941(6)
_cell_angle_beta                 101.028(5)
_cell_angle_gamma                95.660(6)
_cell_volume                     4630.9(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4615
_cell_measurement_temperature    99.9(5)
_cell_measurement_theta_max      71.4880
_cell_measurement_theta_min      3.8790
_shelx_estimated_absorpt_T_max   0.718
_shelx_estimated_absorpt_T_min   0.401
_exptl_absorpt_coefficient_mu    9.323
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79418
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2206
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.038
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1168
_diffrn_reflns_av_unetI/netI     0.1803
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            33287
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.080
_diffrn_reflns_theta_min         3.896
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 5.2940
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -113.00 -13.00   1.00   12.50    --  -41.34 -57.00-120.00  100
  2  ω    -69.00  32.00   1.00   12.50    --  -41.34  57.00  30.00  101
  3  ω    -66.00  33.00   1.00   12.50    --  -41.34  38.00-180.00   99
  4  ω      1.00  82.00   1.00   12.50    --   41.34 -99.00-180.00   81
  5  ω     26.00 109.00   1.00   37.50    --  108.34 -94.00 -30.00   83
  6  ω     32.00 137.00   1.00   37.50    --  108.34 -30.00 120.00  105
  7  ω     83.00 178.00   1.00   37.50    --  108.34  45.00 -60.00   95
  8  ω     36.00 137.00   1.00   37.50    --  108.34 -61.00   0.00  101
  9  ω     35.00  92.00   1.00   37.50    --  108.34-125.00-180.00   57
 10  ω     27.00 161.00   1.00   37.50    --  108.34 -15.00 -60.00  134
 11  ω     32.00 141.00   1.00   37.50    --  108.34 -77.00 150.00  109
 12  ω     32.00 137.00   1.00   37.50    --  108.34 -30.00 -90.00  105
 13  ω   -117.00 -72.00   1.00   12.50    --  -41.34 -77.00  60.00   45
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8046
_reflns_number_total             16876
_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       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.691
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1450
_refine_ls_number_reflns         16876
_refine_ls_number_restraints     1551
_refine_ls_R_factor_all          0.1498
_refine_ls_R_factor_gt           0.0695
_refine_ls_restrained_S_all      0.916
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0230P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1270
_refine_ls_wR_factor_ref         0.1553
_refine_special_details          
'The three fluorobenzene molecules are disordered.  The geometry of the phenyl rings was idealized using an AFIX 66 constraint.  The site occupancy factors were refined such that the sum of the two components was fixed at unity while assigning a common isotropic displacement parameter for the carbon atoms of the disordered group.  Upon convergence of the site occupancy factors, the siite occupancies were fixed and the displacement parameters were allowed to refine.  In the final refinement cycles, the carbon atoms of the disordered phenyl rings were restrained to be approximately isotropic.'
_olex2_refinement_description    
;
1. Restrained distances
 Fe2A-C6A = Fe2A-C5A
 1.75 with sigma of 0.01
 C6A-O6A = C5A-O5A
 1.15 with sigma of 0.01
 Fe2A-O6A = Fe2A-O5A
 2.9 with sigma of 0.01
 F1D-C1D = F1E-C1E = F1F-C1F
 1.33 with sigma of 0.01
 F1D-C2D = F1D-C6D = F1E-C2E = F1E-C6E = F1F-C2F = F1F-C6F
 2.33 with sigma of 0.01
2. Uiso/Uaniso restraints and constraints
C2A \\sim O2A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C5A \\sim O5A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
F1D \\sim C1D \\sim C2D \\sim C3D \\sim C4D \\sim C5D \\sim C6D \\sim F1DA
\\sim C1DA \\sim C6DA: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
F1F \\sim C1F \\sim C2F \\sim C3F \\sim C4F \\sim C5F \\sim C6F \\sim F1FA
\\sim C1FA \\sim C2FA \\sim C3FA \\sim C4FA \\sim C5FA \\sim C6FA: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
F1E \\sim C1E \\sim C2E \\sim C3E \\sim C4E \\sim C5E \\sim C6E \\sim F1EA
\\sim C1EA \\sim C6EA: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C3D \\sim C2DA: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C1D \\sim C4DA: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C6E \\sim C4EA \\sim C1E \\sim C3EA \\sim C2EA \\sim C2E \\sim C1EA \\sim C3E
\\sim C6EA \\sim C4E \\sim C5EA \\sim C5E: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.01 and sigma
for terminal atoms of 0.02
Uanis(C5A) \\sim Ueq, Uanis(O5A) \\sim Ueq, Uanis(C2A) \\sim Ueq, Uanis(O2A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.03
Uanis(C2FA) \\sim Ueq, Uanis(C1FA) \\sim Ueq, Uanis(C6FA) \\sim Ueq,
Uanis(C5FA) \\sim Ueq, Uanis(C4FA) \\sim Ueq, Uanis(C6F) \\sim Ueq, Uanis(C5F)
\\sim Ueq, Uanis(C3FA) \\sim Ueq, Uanis(C1F) \\sim Ueq, Uanis(C2F) \\sim Ueq,
Uanis(C3F) \\sim Ueq, Uanis(C4F) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
Uanis(C1DA) \\sim Ueq, Uanis(C4D) \\sim Ueq, Uanis(C3D) \\sim Ueq, Uanis(C2DA)
\\sim Ueq, Uanis(C2D) \\sim Ueq, Uanis(C3DA) \\sim Ueq, Uanis(C1D) \\sim Ueq,
Uanis(C4DA) \\sim Ueq, Uanis(C5DA) \\sim Ueq, Uanis(C6D) \\sim Ueq, Uanis(C6DA)
\\sim Ueq, Uanis(C5D) \\sim Ueq: with sigma of 0.02 and sigma for terminal
atoms of 0.04
Uanis(C2EA) \\sim Ueq, Uanis(C1EA) \\sim Ueq, Uanis(C6EA) \\sim Ueq,
Uanis(C5EA) \\sim Ueq, Uanis(C4EA) \\sim Ueq, Uanis(C3EA) \\sim Ueq, Uanis(C1E)
\\sim Ueq, Uanis(C2E) \\sim Ueq, Uanis(C3E) \\sim Ueq, Uanis(C4E) \\sim Ueq,
Uanis(C5E) \\sim Ueq, Uanis(C6E) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
3. Others
 Fixed Sof: Fe1A(0.5) Fe3A(0.5) Fe2A(0.5) Fe4A(0.5) O1A(0.5) O2A(0.5)
 O12A(0.5) O9A(0.5) O8A(0.5) O3A(0.5) O11A(0.5) O10A(0.5) O7A(0.5) O5A(0.5)
 C1A(0.5) C2A(0.5) O4A(0.5) C3A(0.5) C0A(0.5) C8A(0.5) C7A(0.5) C9A(0.5)
 C12A(0.5) C11A(0.5) C10A(0.5) C5A(0.5) C4A(0.5) C6A(0.5) O6A(0.5) F1D(0.61)
 C1D(0.61) C2D(0.61) H2D(0.61) C3D(0.61) H3D(0.61) C4D(0.61) H4D(0.61)
 C5D(0.61) H5D(0.61) C6D(0.61) H6D(0.61) F1DA(0.39) C1DA(0.39) C6DA(0.39)
 H6DA(0.39) C5DA(0.39) H5DA(0.39) C4DA(0.39) H4DA(0.39) C3DA(0.39) H3DA(0.39)
 C2DA(0.39) H2DA(0.39) F1E(0.29) C1E(0.29) C2E(0.29) H2E(0.29) C3E(0.29)
 H3E(0.29) C4E(0.29) H4E(0.29) C5E(0.29) H5E(0.29) C6E(0.29) H6E(0.29)
 F1EA(0.21) C1EA(0.21) C6EA(0.21) H6EA(0.21) C5EA(0.21) H5EA(0.21) C4EA(0.21)
 H4EA(0.21) C3EA(0.21) H3EA(0.21) C2EA(0.21) H2EA(0.21) F1F(0.55) C1F(0.55)
 C2F(0.55) H2F(0.55) C3F(0.55) H3F(0.55) C4F(0.55) H4F(0.55) C5F(0.55)
 H5F(0.55) C6F(0.55) H6F(0.55) F1FA(0.45) C1FA(0.45) C2FA(0.45) H2FA(0.45)
 C3FA(0.45) H3FA(0.45) C4FA(0.45) H4FA(0.45) C5FA(0.45) H5FA(0.45) C6FA(0.45)
 H6FA(0.45)
4.a Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,
 H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B),
 C27(H27A,H27B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,
 H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B),
 C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B),
  C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B)
4.b Aromatic/amide H refined with riding coordinates:
 C29(H29), C30(H30), C31(H31), C32(H32), C13(H13), C14(H14), C15(H15),
 C16(H16), C45(H45), C46(H46), C47(H47), C48(H48), C2D(H2D), C3D(H3D), C4D(H4D),
  C5D(H5D), C6D(H6D), C6DA(H6DA), C5DA(H5DA), C4DA(H4DA), C3DA(H3DA),
 C2DA(H2DA), C2E(H2E), C3E(H3E), C4E(H4E), C5E(H5E), C6E(H6E), C6EA(H6EA),
 C5EA(H5EA), C4EA(H4EA), C3EA(H3EA), C2EA(H2EA), C2F(H2F), C3F(H3F), C4F(H4F),
 C5F(H5F), C6F(H6F), C2FA(H2FA), C3FA(H3FA), C4FA(H4FA), C5FA(H5FA), C6FA(H6FA)
4.c Fitted hexagon refined as free rotating group:
 C1D(C2D,C3D,C4D,C5D,C6D), C1DA(C6DA,C5DA,C4DA,C3DA,C2DA), C1E(C2E,C3E,C4E,C5E,
 C6E), C1EA(C6EA,C5EA,C4EA,C3EA,C2EA), C1F(C2F,C3F,C4F,C5F,C6F), C1FA(C2FA,C3FA,
 C4FA,C5FA,C6FA)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1B Fe 0.82938(10) 0.75090(6) 0.85612(6) 0.0374(3) Uani 1 1 d . U . . .
Fe3B Fe 0.73225(10) 0.64222(6) 0.87387(6) 0.0398(3) Uani 1 1 d . U . . .
Fe2B Fe 0.69252(11) 0.56794(6) 0.74231(6) 0.0479(3) Uani 1 1 d . U . . .
Fe4B Fe 0.91565(11) 0.63114(6) 0.82287(6) 0.0437(3) Uani 1 1 d . U . . .
K2 K 0.46804(12) 0.87276(8) 0.80112(7) 0.0338(3) Uani 1 1 d . U . . .
K1 K 0.31835(12) 0.81586(8) 0.60718(7) 0.0395(4) Uani 1 1 d . U . . .
K3 K 0.77697(14) 0.36060(8) 0.81899(8) 0.0434(4) Uani 1 1 d . U . . .
O7 O 0.3104(4) 0.8844(2) 0.8813(2) 0.0324(10) Uani 1 1 d . U . . .
O8 O 0.3006(4) 0.7534(2) 0.7750(2) 0.0376(11) Uani 1 1 d . U . . .
O9 O 0.4368(4) 0.7467(2) 0.6759(2) 0.0367(11) Uani 1 1 d . U . . .
O10 O 0.6599(4) 0.8509(3) 0.7446(2) 0.0381(11) Uani 1 1 d . U . . .
O11 O 0.6683(4) 0.9844(2) 0.8511(2) 0.0375(11) Uani 1 1 d . U . . .
O12 O 0.4789(4) 0.9941(2) 0.9156(2) 0.0347(10) Uani 1 1 d . U . . .
C17 C 0.2720(6) 0.9490(3) 0.9057(3) 0.0323(15) Uani 1 1 d . U . . .
C18 C 0.2242(6) 0.8206(3) 0.8671(3) 0.0351(15) Uani 1 1 d . U . . .
H18A H 0.147033 0.815447 0.834482 0.042 Uiso 1 1 calc R U . . .
H18B H 0.203866 0.823131 0.908834 0.042 Uiso 1 1 calc R U . . .
C19 C 0.2860(6) 0.7583(4) 0.8382(3) 0.0382(16) Uani 1 1 d . U . . .
H19A H 0.367359 0.766081 0.868828 0.046 Uiso 1 1 calc R U . . .
H19B H 0.234840 0.713369 0.832010 0.046 Uiso 1 1 calc R U . . .
C20 C 0.3505(6) 0.6922(3) 0.7398(3) 0.0369(16) Uani 1 1 d . U . . .
H20A H 0.299575 0.647930 0.735090 0.044 Uiso 1 1 calc R U . . .
H20B H 0.435424 0.696989 0.765323 0.044 Uiso 1 1 calc R U . . .
C21 C 0.3517(6) 0.6876(4) 0.6725(3) 0.0376(16) Uani 1 1 d . U . . .
H21A H 0.374855 0.641781 0.645762 0.045 Uiso 1 1 calc R U . . .
H21B H 0.267593 0.687236 0.649102 0.045 Uiso 1 1 calc R U . . .
C22 C 0.5569(6) 0.7305(4) 0.6699(4) 0.0440(18) Uani 1 1 d . U . . .
H22A H 0.549930 0.690570 0.625423 0.053 Uiso 1 1 calc R U . . .
H22B H 0.592538 0.715928 0.705172 0.053 Uiso 1 1 calc R U . . .
C23 C 0.6377(6) 0.7967(4) 0.6778(3) 0.0444(18) Uani 1 1 d . U . . .
H23A H 0.716988 0.785262 0.667788 0.053 Uiso 1 1 calc R U . . .
H23B H 0.597214 0.814120 0.645698 0.053 Uiso 1 1 calc R U . . .
C24 C 0.7425(6) 0.9147(4) 0.7576(4) 0.0457(18) Uani 1 1 d . U . . .
H24A H 0.702219 0.940534 0.733474 0.055 Uiso 1 1 calc R U . . .
H24B H 0.817346 0.902349 0.742173 0.055 Uiso 1 1 calc R U . . .
C25 C 0.7757(6) 0.9602(4) 0.8309(4) 0.0454(18) Uani 1 1 d . U . . .
H25A H 0.807899 0.932271 0.854977 0.054 Uiso 1 1 calc R U . . .
H25B H 0.840982 1.002004 0.842606 0.054 Uiso 1 1 calc R U . . .
C26 C 0.6899(6) 1.0237(4) 0.9216(3) 0.0442(18) Uani 1 1 d . U . . .
H26A H 0.762845 1.062972 0.938997 0.053 Uiso 1 1 calc R U . . .
H26B H 0.706090 0.991735 0.943762 0.053 Uiso 1 1 calc R U . . .
C27 C 0.5778(6) 1.0542(4) 0.9364(3) 0.0402(17) Uani 1 1 d . U . . .
H27A H 0.592865 1.085645 0.985025 0.048 Uiso 1 1 calc R U . . .
H27B H 0.556945 1.082870 0.911197 0.048 Uiso 1 1 calc R U . . .
C28 C 0.3639(6) 1.0089(3) 0.9244(3) 0.0339(15) Uani 1 1 d . U . . .
C29 C 0.3374(6) 1.0778(4) 0.9491(3) 0.0429(17) Uani 1 1 d . U . . .
H29 H 0.399679 1.118826 0.962340 0.051 Uiso 1 1 calc R U . . .
C30 C 0.2175(6) 1.0852(4) 0.9540(4) 0.0457(18) Uani 1 1 d . U . . .
H30 H 0.197904 1.131692 0.970172 0.055 Uiso 1 1 calc R U . . .
C31 C 0.1267(6) 1.0258(4) 0.9358(3) 0.0416(17) Uani 1 1 d . U . . .
H31 H 0.045853 1.031916 0.940159 0.050 Uiso 1 1 calc R U . . .
C32 C 0.1537(6) 0.9569(4) 0.9109(3) 0.0371(16) Uani 1 1 d . U . . .
H32 H 0.091268 0.915984 0.897773 0.045 Uiso 1 1 calc R U . . .
O1 O 0.3267(4) 0.7002(3) 0.4930(2) 0.0430(12) Uani 1 1 d . U . . .
C1 C 0.4415(6) 0.6906(4) 0.4801(3) 0.0448(18) Uani 1 1 d . U . . .
O2 O 0.1239(4) 0.7011(3) 0.5481(2) 0.0460(12) Uani 1 1 d . U . . .
C2 C 0.2340(6) 0.6359(4) 0.4687(4) 0.051(2) Uani 1 1 d . U . . .
H2A H 0.256024 0.608125 0.494608 0.061 Uiso 1 1 calc R U . . .
H2B H 0.227147 0.605124 0.420623 0.061 Uiso 1 1 calc R U . . .
O3 O 0.1164(4) 0.8319(3) 0.6536(2) 0.0461(12) Uani 1 1 d . U . . .
C3 C 0.1140(7) 0.6594(4) 0.4776(4) 0.054(2) Uani 1 1 d . U . . .
H3A H 0.094196 0.688633 0.452899 0.065 Uiso 1 1 calc R U . . .
H3B H 0.046687 0.616749 0.459064 0.065 Uiso 1 1 calc R U . . .
O4 O 0.3313(4) 0.9394(2) 0.7351(2) 0.0379(11) Uani 1 1 d . U . . .
C4 C 0.0102(6) 0.7232(4) 0.5592(4) 0.052(2) Uani 1 1 d . U . . .
H4A H -0.056079 0.680532 0.542971 0.063 Uiso 1 1 calc R U . . .
H4B H -0.013971 0.751477 0.534027 0.063 Uiso 1 1 calc R U . . .
O5 O 0.4768(4) 0.9444(2) 0.6431(2) 0.0414(11) Uani 1 1 d . U . . .
C5 C 0.0272(6) 0.7679(4) 0.6326(4) 0.0494(19) Uani 1 1 d . U . . .
H5A H -0.052134 0.780384 0.641539 0.059 Uiso 1 1 calc R U . . .
H5B H 0.055983 0.740647 0.658012 0.059 Uiso 1 1 calc R U . . .
O6 O 0.4837(4) 0.8172(2) 0.5320(2) 0.0393(11) Uani 1 1 d . U . . .
C6 C 0.1264(6) 0.8816(4) 0.7196(4) 0.0489(19) Uani 1 1 d . U . . .
H6A H 0.161674 0.862241 0.751216 0.059 Uiso 1 1 calc R U . . .
H6B H 0.043617 0.890169 0.725474 0.059 Uiso 1 1 calc R U . . .
C7 C 0.2072(6) 0.9506(4) 0.7349(4) 0.0446(18) Uani 1 1 d . U . . .
H7A H 0.177048 0.967477 0.700516 0.054 Uiso 1 1 calc R U . . .
H7B H 0.205420 0.987717 0.779352 0.054 Uiso 1 1 calc R U . . .
C8 C 0.4130(6) 1.0008(4) 0.7426(3) 0.0434(17) Uani 1 1 d . U . . .
H8A H 0.496969 1.001746 0.766664 0.052 Uiso 1 1 calc R U . . .
H8B H 0.386387 1.044781 0.770627 0.052 Uiso 1 1 calc R U . . .
C9 C 0.4180(7) 1.0020(4) 0.6774(4) 0.0449(18) Uani 1 1 d . U . . .
H9A H 0.333660 0.995128 0.650017 0.054 Uiso 1 1 calc R U . . .
H9B H 0.465639 1.048629 0.685239 0.054 Uiso 1 1 calc R U . . .
C10 C 0.4973(6) 0.9440(4) 0.5819(4) 0.0459(18) Uani 1 1 d . U . . .
H10A H 0.546810 0.990812 0.591485 0.055 Uiso 1 1 calc R U . . .
H10B H 0.417460 0.936149 0.550044 0.055 Uiso 1 1 calc R U . . .
C11 C 0.5643(6) 0.8850(4) 0.5520(3) 0.0444(18) Uani 1 1 d . U . . .
H11A H 0.587539 0.887056 0.512400 0.053 Uiso 1 1 calc R U . . .
H11B H 0.640433 0.890381 0.585356 0.053 Uiso 1 1 calc R U . . .
C12 C 0.5253(6) 0.7553(4) 0.5019(3) 0.0392(17) Uani 1 1 d . U . . .
C13 C 0.6411(6) 0.7538(4) 0.4904(3) 0.0496(19) Uani 1 1 d . U . . .
H13 H 0.697716 0.797115 0.503780 0.059 Uiso 1 1 calc R U . . .
C14 C 0.6739(7) 0.6863(5) 0.4582(4) 0.058(2) Uani 1 1 d . U . . .
H14 H 0.754023 0.684570 0.450927 0.070 Uiso 1 1 calc R U . . .
C15 C 0.5917(8) 0.6236(5) 0.4375(4) 0.071(3) Uani 1 1 d . U . . .
H15 H 0.613927 0.578645 0.414832 0.085 Uiso 1 1 calc R U . . .
C16 C 0.4744(7) 0.6261(4) 0.4499(4) 0.060(2) Uani 1 1 d . U . . .
H16 H 0.418014 0.582817 0.437135 0.072 Uiso 1 1 calc R U . . .
O3B O 0.6165(4) 0.8187(3) 0.8727(2) 0.0453(12) Uani 1 1 d . U . . .
O2B O 1.0172(4) 0.8506(3) 0.9797(2) 0.0477(12) Uani 1 1 d . U . . .
O11B O 1.1278(5) 0.7128(3) 0.9389(3) 0.0528(13) Uani 1 1 d . U . . .
O9B O 0.7071(5) 0.5008(3) 0.8745(3) 0.0568(14) Uani 1 1 d . U . . .
O7B O 0.8709(5) 0.7307(3) 1.0133(3) 0.0519(13) Uani 1 1 d . U . . .
O1B O 0.9121(4) 0.7943(3) 0.7606(3) 0.0570(15) Uani 1 1 d . U . . .
O12B O 0.9491(5) 0.4940(3) 0.8269(3) 0.0573(14) Uani 1 1 d . U . . .
O13 O 0.6033(5) 0.3745(3) 0.8993(3) 0.0624(15) Uani 1 1 d . U . . .
O14 O 0.8603(5) 0.4125(3) 0.9595(2) 0.0529(13) Uani 1 1 d . U . . .
O15 O 1.0132(5) 0.3484(3) 0.8750(3) 0.0531(13) Uani 1 1 d . U . . .
O16 O 0.9302(5) 0.3000(3) 0.7364(3) 0.0535(13) Uani 1 1 d . U . . .
O17 O 0.6747(5) 0.2502(3) 0.6894(2) 0.0498(13) Uani 1 1 d . U . . .
O18 O 0.5152(4) 0.2867(3) 0.7749(2) 0.0483(13) Uani 1 1 d . U . . .
C33 C 0.5111(7) 0.3173(5) 0.8881(4) 0.057(2) Uani 1 1 d . U . . .
C34 C 0.6599(8) 0.4270(5) 0.9688(4) 0.065(2) Uani 1 1 d . U . . .
H34A H 0.600946 0.429387 0.996733 0.078 Uiso 1 1 calc R U . . .
H34B H 0.682018 0.475250 0.970601 0.078 Uiso 1 1 calc R U . . .
C35 C 0.7711(7) 0.4054(5) 0.9949(4) 0.061(2) Uani 1 1 d . U . . .
H35A H 0.804155 0.436418 1.043635 0.073 Uiso 1 1 calc R U . . .
H35B H 0.751069 0.355005 0.988004 0.073 Uiso 1 1 calc R U . . .
C36 C 0.9717(7) 0.3931(4) 0.9825(4) 0.055(2) Uani 1 1 d . U . . .
H36A H 0.954672 0.342909 0.976753 0.066 Uiso 1 1 calc R U . . .
H36B H 1.008085 0.424909 1.030821 0.066 Uiso 1 1 calc R U . . .
C37 C 1.0592(7) 0.4003(4) 0.9423(4) 0.058(2) Uani 1 1 d . U . . .
H37A H 1.068834 0.448997 0.944114 0.069 Uiso 1 1 calc R U . . .
H37B H 1.141058 0.393393 0.961326 0.069 Uiso 1 1 calc R U . . .
C38 C 1.0953(7) 0.3486(4) 0.8347(4) 0.056(2) Uani 1 1 d . U . . .
H38A H 1.177213 0.343174 0.855358 0.067 Uiso 1 1 calc R U . . .
H38B H 1.105237 0.394815 0.831302 0.067 Uiso 1 1 calc R U . . .
C39 C 1.0447(7) 0.2881(5) 0.7665(4) 0.061(2) Uani 1 1 d . U . . .
H39A H 1.103529 0.285709 0.738495 0.073 Uiso 1 1 calc R U . . .
H39B H 1.031415 0.242090 0.769971 0.073 Uiso 1 1 calc R U . . .
C40 C 0.8742(7) 0.2437(4) 0.6710(4) 0.059(2) Uani 1 1 d . U . . .
H40A H 0.868010 0.196699 0.672954 0.070 Uiso 1 1 calc R U . . .
H40B H 0.925626 0.243647 0.639908 0.070 Uiso 1 1 calc R U . . .
C41 C 0.7481(7) 0.2543(4) 0.6457(4) 0.056(2) Uani 1 1 d . U . . .
H41A H 0.753588 0.301803 0.644844 0.068 Uiso 1 1 calc R U . . .
H41B H 0.710319 0.216727 0.599368 0.068 Uiso 1 1 calc R U . . .
C42 C 0.5510(7) 0.2538(4) 0.6663(4) 0.057(2) Uani 1 1 d . U . . .
H42A H 0.519405 0.220234 0.618047 0.069 Uiso 1 1 calc R U . . .
H42B H 0.545823 0.303045 0.671506 0.069 Uiso 1 1 calc R U . . .
C43 C 0.4752(7) 0.2341(4) 0.7064(4) 0.056(2) Uani 1 1 d . U . . .
H43A H 0.387038 0.232177 0.688206 0.067 Uiso 1 1 calc R U . . .
H43B H 0.484739 0.186167 0.703585 0.067 Uiso 1 1 calc R U . . .
C44 C 0.4619(7) 0.2730(4) 0.8206(4) 0.052(2) Uani 1 1 d . U . . .
C45 C 0.3622(7) 0.2168(5) 0.8011(5) 0.064(2) Uani 1 1 d . U . . .
H45 H 0.325191 0.186631 0.754867 0.076 Uiso 1 1 calc R U . . .
C46 C 0.3183(8) 0.2059(5) 0.8509(5) 0.074(3) Uani 1 1 d . U . . .
H46 H 0.250094 0.168083 0.838019 0.089 Uiso 1 1 calc R U . . .
C47 C 0.3706(9) 0.2479(5) 0.9170(5) 0.079(3) Uani 1 1 d . U . . .
H47 H 0.341265 0.238175 0.950026 0.095 Uiso 1 1 calc R U . . .
C48 C 0.4672(8) 0.3054(5) 0.9367(5) 0.073(3) Uani 1 1 d . U . . .
H48 H 0.502543 0.336014 0.983046 0.088 Uiso 1 1 calc R U . . .
O10B O 1.0348(5) 0.6349(3) 0.7187(3) 0.0664(16) Uani 1 1 d . U . . .
O8B O 0.4903(5) 0.6745(3) 0.8931(3) 0.0583(15) Uani 1 1 d . U . . .
O5B O 0.4244(5) 0.5478(3) 0.7039(3) 0.0676(16) Uani 1 1 d . U . . .
O6B O 0.7018(6) 0.4188(3) 0.7213(3) 0.0759(18) Uani 1 1 d . U . . .
C3B C 0.7025(6) 0.7926(4) 0.8670(3) 0.0408(17) Uani 1 1 d . U . . .
C2B C 0.9432(6) 0.8111(4) 0.9320(4) 0.0370(16) Uani 1 1 d . U . . .
O4B O 0.7256(7) 0.5781(4) 0.6202(3) 0.099(2) Uani 1 1 d . U . . .
C1B C 0.8796(6) 0.7777(4) 0.7994(4) 0.0405(17) Uani 1 1 d . U . . .
C0B C 0.7591(6) 0.6604(4) 0.7982(3) 0.0394(16) Uani 1 1 d . U . . .
C7B C 0.8181(6) 0.6969(4) 0.9568(4) 0.0419(17) Uani 1 1 d . U . . .
C8B C 0.5869(6) 0.6607(4) 0.8834(4) 0.0421(17) Uani 1 1 d . U . . .
C9B C 0.7163(7) 0.5569(4) 0.8721(4) 0.0490(19) Uani 1 1 d . U . . .
C11B C 1.0395(7) 0.6827(4) 0.8943(4) 0.0423(17) Uani 1 1 d . U . . .
C5B C 0.5310(8) 0.5573(4) 0.7208(4) 0.053(2) Uani 1 1 d . U . . .
C12B C 0.9336(7) 0.5482(4) 0.8227(4) 0.0495(19) Uani 1 1 d . U . . .
C10B C 0.9844(7) 0.6324(4) 0.7584(4) 0.0499(19) Uani 1 1 d . U . . .
C6B C 0.7009(8) 0.4786(4) 0.7299(4) 0.060(2) Uani 1 1 d . U . . .
C4B C 0.7151(9) 0.5715(5) 0.6697(5) 0.070(3) Uani 1 1 d . U . . .
Fe1A Fe -0.02735(19) 0.90493(13) 0.50197(11) 0.0392(5) Uani 0.5 1 d . U P A -1
Fe3A Fe -0.1188(2) 1.01850(11) 0.51042(12) 0.0387(5) Uani 0.5 1 d . U P A -1
Fe2A Fe 0.1131(2) 1.08678(13) 0.57296(12) 0.0442(6) Uani 0.5 1 d D U P A -1
Fe4A Fe 0.0521(2) 0.98884(12) 0.44848(12) 0.0409(5) Uani 0.5 1 d . U P A -1
O1A O -0.1095(16) 0.9001(9) 0.6168(6) 0.044(4) Uani 0.5 1 d . U P A -1
O2A O -0.1825(9) 0.7814(5) 0.3803(5) 0.051(3) Uani 0.5 1 d . U P A -1
O12A O -0.1264(16) 0.8932(10) 0.3190(9) 0.058(4) Uani 0.5 1 d . U P A -1
O9A O -0.169(3) 1.1354(13) 0.4770(16) 0.070(9) Uani 0.5 1 d . U P A -1
O8A O -0.344(2) 0.9072(11) 0.4137(11) 0.038(5) Uani 0.5 1 d . U P A -1
O3A O 0.1914(19) 0.8464(10) 0.5147(12) 0.038(4) Uani 0.5 1 d . U P A -1
O11A O 0.1044(17) 1.1089(11) 0.4144(8) 0.044(6) Uani 0.5 1 d . U P A -1
O10A O 0.2790(9) 0.9330(5) 0.4286(5) 0.047(2) Uani 0.5 1 d . U P A -1
O7A O -0.2208(10) 1.0511(6) 0.6261(6) 0.057(3) Uani 0.5 1 d . U P A -1
O5A O 0.1033(9) 1.2283(4) 0.5768(5) 0.059(3) Uani 0.5 1 d D U P A -1
C1A C -0.078(2) 0.8986(16) 0.5698(14) 0.036(6) Uani 0.5 1 d . U P A -1
C2A C -0.128(4) 0.8280(13) 0.427(3) 0.047(7) Uani 0.5 1 d . U P A -1
O4A O 0.369(2) 1.0772(12) 0.5778(14) 0.051(6) Uani 0.5 1 d . U P A -1
C3A C 0.1108(17) 0.8679(13) 0.5095(11) 0.042(5) Uani 0.5 1 d . U P A -1
C0A C 0.0434(10) 0.9947(6) 0.5371(6) 0.027(3) Uani 0.5 1 d . U P A -1
C8A C -0.2442(15) 0.9508(8) 0.4518(8) 0.036(4) Uani 0.5 1 d . U P A -1
C7A C -0.181(2) 1.0388(12) 0.5797(11) 0.039(5) Uani 0.5 1 d . U P A -1
C9A C -0.1382(13) 1.0893(8) 0.4904(7) 0.040(3) Uani 0.5 1 d . U P A -1
C12A C -0.0532(15) 0.9345(9) 0.3728(8) 0.043(4) Uani 0.5 1 d . U P A -1
C11A C 0.0804(13) 1.0623(8) 0.4296(7) 0.036(4) Uani 0.5 1 d . U P A -1
C10A C 0.186(3) 0.9542(14) 0.4386(13) 0.050(7) Uani 0.5 1 d . U P A -1
C5A C 0.108(4) 1.1715(12) 0.574(3) 0.045(7) Uani 0.5 1 d D U P A -1
C4A C 0.2749(17) 1.0865(12) 0.5763(12) 0.046(5) Uani 0.5 1 d . U P A -1
C6A C 0.101(3) 1.0973(18) 0.6531(7) 0.058(8) Uani 0.5 1 d D U P A -1
O6A O 0.1015(14) 1.1010(9) 0.7055(5) 0.062(4) Uani 0.5 1 d D U P A -1
F1D F 0.1186(9) 0.3821(6) 0.6492(5) 0.116(4) Uani 0.61 1 d D U P B 1
C1D C 0.1951(13) 0.4194(8) 0.7096(6) 0.079(4) Uani 0.61 1 d DG U P B 1
C2D C 0.1800(16) 0.4877(8) 0.7502(8) 0.083(5) Uani 0.61 1 d DG U P B 1
H2D H 0.112168 0.506233 0.735795 0.099 Uiso 0.61 1 calc R U P B 1
C3D C 0.2643(17) 0.5290(9) 0.8119(8) 0.082(4) Uani 0.61 1 d G U P B 1
H3D H 0.254060 0.575685 0.839644 0.099 Uiso 0.61 1 calc R U P B 1
C4D C 0.3636(16) 0.5019(11) 0.8330(7) 0.075(3) Uani 0.61 1 d G U P B 1
H4D H 0.421233 0.530072 0.875162 0.090 Uiso 0.61 1 calc R U P B 1
C5D C 0.3786(14) 0.4335(12) 0.7924(8) 0.073(3) Uani 0.61 1 d G U P B 1
H5D H 0.446515 0.415006 0.806833 0.088 Uiso 0.61 1 calc R U P B 1
C6D C 0.2944(13) 0.3923(9) 0.7307(7) 0.070(4) Uani 0.61 1 d DG U P B 1
H6D H 0.304624 0.345551 0.702984 0.084 Uiso 0.61 1 calc R U P B 1
F1DA F 0.4232(15) 0.5253(10) 0.8930(8) 0.117(5) Uani 0.39 1 d . U P C 2
C1DA C 0.344(3) 0.4953(19) 0.8319(10) 0.076(4) Uani 0.39 1 d G U P C 2
C6DA C 0.381(2) 0.4356(19) 0.7883(14) 0.071(4) Uani 0.39 1 d G U P C 2
H6DA H 0.451622 0.420266 0.803975 0.085 Uiso 0.39 1 calc R U P C 2
C5DA C 0.313(2) 0.3985(14) 0.7216(12) 0.064(8) Uani 0.39 1 d G U P C 2
H5DA H 0.337535 0.357667 0.691814 0.077 Uiso 0.39 1 calc R U P C 2
C4DA C 0.209(2) 0.4210(14) 0.6986(9) 0.084(6) Uani 0.39 1 d G U P C 2
H4DA H 0.162453 0.395544 0.653086 0.100 Uiso 0.39 1 calc R U P C 2
C3DA C 0.173(2) 0.4806(14) 0.7422(13) 0.064(8) Uani 0.39 1 d G U P C 2
H3DA H 0.101455 0.496021 0.726520 0.076 Uiso 0.39 1 calc R U P C 2
C2DA C 0.240(3) 0.5178(15) 0.8089(12) 0.086(6) Uani 0.39 1 d G U P C 2
H2DA H 0.215540 0.558621 0.838682 0.103 Uiso 0.39 1 calc R U P C 2
F1E F -0.2139(11) 0.5120(10) 0.4709(8) 0.080(5) Uani 0.29 1 d D U P D -1
C1E C -0.1002(13) 0.5039(13) 0.4879(8) 0.053(4) Uani 0.29 1 d DG U P D -1
C2E C -0.0350(15) 0.5360(14) 0.5551(8) 0.050(4) Uani 0.29 1 d DG U P D -1
H2E H -0.072527 0.564011 0.588692 0.060 Uiso 0.29 1 calc R U P D -1
C3E C 0.0852(15) 0.5272(15) 0.5732(10) 0.053(4) Uani 0.29 1 d G U P D -1
H3E H 0.129793 0.549168 0.619152 0.064 Uiso 0.29 1 calc R U P D -1
C4E C 0.1402(13) 0.4862(14) 0.5240(12) 0.055(4) Uani 0.29 1 d G U P D -1
H4E H 0.222312 0.480212 0.536413 0.067 Uiso 0.29 1 calc R U P D -1
C5E C 0.0749(16) 0.4541(14) 0.4568(11) 0.054(4) Uani 0.29 1 d G U P D -1
H5E H 0.112510 0.426099 0.423212 0.065 Uiso 0.29 1 calc R U P D -1
C6E C -0.0452(16) 0.4629(13) 0.4387(8) 0.054(4) Uani 0.29 1 d DG U P D -1
H6E H -0.089811 0.440942 0.392749 0.065 Uiso 0.29 1 calc R U P D -1
F1EA F 0.165(2) 0.5391(14) 0.6059(12) 0.076(6) Uani 0.21 1 d . U P E -2
C1EA C 0.072(2) 0.525(2) 0.5501(13) 0.054(4) Uani 0.21 1 d G U P E -2
C6EA C 0.090(2) 0.4839(18) 0.4870(17) 0.055(4) Uani 0.21 1 d G U P E -2
H6EA H 0.166474 0.469703 0.483111 0.066 Uiso 0.21 1 calc R U P E -2
C5EA C -0.005(3) 0.4640(18) 0.4296(13) 0.053(4) Uani 0.21 1 d G U P E -2
H5EA H 0.006589 0.436083 0.386548 0.063 Uiso 0.21 1 calc R U P E -2
C4EA C -0.118(3) 0.485(2) 0.4353(13) 0.052(5) Uani 0.21 1 d G U P E -2
H4EA H -0.182556 0.471155 0.396146 0.062 Uiso 0.21 1 calc R U P E -2
C3EA C -0.135(2) 0.526(2) 0.4984(16) 0.053(4) Uani 0.21 1 d G U P E -2
H3EA H -0.211818 0.539849 0.502307 0.063 Uiso 0.21 1 calc R U P E -2
C2EA C -0.040(3) 0.546(2) 0.5558(12) 0.052(4) Uani 0.21 1 d G U P E -2
H2EA H -0.051934 0.573470 0.598872 0.062 Uiso 0.21 1 calc R U P E -2
F1F F 1.0074(10) 0.0513(6) 0.7824(6) 0.131(4) Uani 0.55 1 d D U P F 1
C1F C 0.9269(9) 0.0933(6) 0.7922(5) 0.083(3) Uani 0.55 1 d DG U P F 1
C2F C 0.8350(10) 0.0875(6) 0.7383(4) 0.084(3) Uani 0.55 1 d DG U P F 1
H2F H 0.834672 0.055731 0.693716 0.100 Uiso 0.55 1 calc R U P F 1
C3F C 0.7438(9) 0.1281(7) 0.7497(5) 0.085(3) Uani 0.55 1 d G U P F 1
H3F H 0.681000 0.124114 0.712828 0.102 Uiso 0.55 1 calc R U P F 1
C4F C 0.7443(10) 0.1746(6) 0.8149(6) 0.087(3) Uani 0.55 1 d G U P F 1
H4F H 0.681910 0.202322 0.822703 0.104 Uiso 0.55 1 calc R U P F 1
C5F C 0.8361(12) 0.1804(6) 0.8689(5) 0.086(3) Uani 0.55 1 d G U P F 1
H5F H 0.836494 0.212149 0.913466 0.103 Uiso 0.55 1 calc R U P F 1
C6F C 0.9274(10) 0.1398(6) 0.8575(4) 0.083(3) Uani 0.55 1 d DG U P F 1
H6F H 0.990167 0.143767 0.894355 0.100 Uiso 0.55 1 calc R U P F 1
F1FA F 0.6663(17) 0.2051(10) 0.9315(9) 0.174(7) Uani 0.45 1 d . U P G 2
C1FA C 0.7325(14) 0.1875(8) 0.8855(7) 0.080(3) Uani 0.45 1 d G U P G 2
C2FA C 0.8566(14) 0.1845(8) 0.9016(6) 0.082(4) Uani 0.45 1 d G U P G 2
H2FA H 0.901394 0.203543 0.947363 0.098 Uiso 0.45 1 calc R U P G 2
C3FA C 0.9152(10) 0.1537(9) 0.8507(8) 0.084(3) Uani 0.45 1 d G U P G 2
H3FA H 1.000036 0.151697 0.861754 0.101 Uiso 0.45 1 calc R U P G 2
C4FA C 0.8497(14) 0.1259(8) 0.7838(7) 0.083(3) Uani 0.45 1 d G U P G 2
H4FA H 0.889764 0.104820 0.749007 0.099 Uiso 0.45 1 calc R U P G 2
C5FA C 0.7256(13) 0.1288(8) 0.7676(6) 0.087(3) Uani 0.45 1 d G U P G 2
H5FA H 0.680849 0.109787 0.721868 0.104 Uiso 0.45 1 calc R U P G 2
C6FA C 0.6670(10) 0.1596(8) 0.8185(8) 0.081(3) Uani 0.45 1 d G U P G 2
H6FA H 0.582205 0.161632 0.807476 0.097 Uiso 0.45 1 calc R U P G 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
Fe1B Fe3B 2.6198(15) . ?
Fe1B Fe4B 2.6337(16) . ?
Fe1B C3B 1.749(7) . ?
Fe1B C2B 1.799(7) . ?
Fe1B C1B 1.746(7) . ?
Fe1B C0B 1.784(7) . ?
Fe3B Fe2B 2.6437(17) . ?
Fe3B Fe4B 2.5352(16) . ?
Fe3B C0B 1.956(7) . ?
Fe3B C7B 1.755(8) . ?
Fe3B C8B 1.751(7) . ?
Fe3B C9B 1.747(7) . ?
Fe2B Fe4B 2.6468(18) . ?
Fe2B C0B 1.796(7) . ?
Fe2B C5B 1.759(8) . ?
Fe2B C6B 1.776(8) . ?
Fe2B C4B 1.728(9) . ?
Fe4B C0B 1.974(7) . ?
Fe4B C11B 1.769(8) . ?
Fe4B C12B 1.752(7) . ?
Fe4B C10B 1.777(7) . ?
K2 O7 2.726(4) . ?
K2 O8 2.742(5) . ?
K2 O9 2.893(5) . ?
K2 O10 2.696(4) . ?
K2 O11 2.760(5) . ?
K2 O12 2.748(5) . ?
K2 C19 3.444(7) . ?
K2 C20 3.441(7) . ?
K2 C26 3.520(7) . ?
K2 O4 2.776(4) . ?
K2 C8 3.471(7) . ?
K2 O3B 2.731(5) . ?
K1 O9 2.760(4) . ?
K1 O1 2.740(5) . ?
K1 O2 2.745(5) . ?
K1 O3 2.675(5) . ?
K1 O4 2.943(5) . ?
K1 C4 3.534(7) . ?
K1 O5 2.779(5) . ?
K1 O6 2.751(4) . ?
K1 C9 3.494(7) . ?
K1 C10 3.475(7) . ?
K1 O3A 2.62(2) . ?
K1 C3A 3.45(2) . ?
K3 O9B 2.922(5) . ?
K3 O12B 3.143(6) . ?
K3 O13 2.867(6) . ?
K3 O14 2.815(5) . ?
K3 O15 2.802(5) . ?
K3 O16 2.789(5) . ?
K3 O17 2.802(5) . ?
K3 O18 2.965(5) . ?
K3 O6B 2.941(6) . ?
O7 C17 1.377(7) . ?
O7 C18 1.444(7) . ?
O8 C19 1.427(7) . ?
O8 C20 1.434(7) . ?
O9 C21 1.449(7) . ?
O9 C22 1.443(7) . ?
O10 C23 1.420(8) . ?
O10 C24 1.431(8) . ?
O11 C25 1.438(7) . ?
O11 C26 1.415(7) . ?
O12 C27 1.439(7) . ?
O12 C28 1.393(7) . ?
C17 C28 1.398(9) . ?
C17 C32 1.381(9) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.500(8) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.479(8) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.497(10) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.477(9) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.503(9) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.396(9) . ?
C29 H29 0.9500 . ?
C29 C30 1.394(9) . ?
C30 H30 0.9500 . ?
C30 C31 1.384(9) . ?
C31 H31 0.9500 . ?
C31 C32 1.398(9) . ?
C32 H32 0.9500 . ?
O1 C1 1.394(8) . ?
O1 C2 1.446(8) . ?
C1 C12 1.406(10) . ?
C1 C16 1.360(10) . ?
O2 C3 1.441(8) . ?
O2 C4 1.435(8) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.504(10) . ?
O3 C5 1.431(8) . ?
O3 C6 1.398(8) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
O4 C7 1.439(7) . ?
O4 C8 1.428(8) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.491(10) . ?
O5 C9 1.439(8) . ?
O5 C10 1.435(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
O6 C11 1.445(7) . ?
O6 C12 1.366(8) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.491(10) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.489(9) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.494(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.379(9) . ?
C13 H13 0.9500 . ?
C13 C14 1.415(10) . ?
C14 H14 0.9500 . ?
C14 C15 1.370(12) . ?
C15 H15 0.9500 . ?
C15 C16 1.404(11) . ?
C16 H16 0.9500 . ?
O3B C3B 1.160(8) . ?
O2B C2B 1.152(8) . ?
O11B C11B 1.171(8) . ?
O9B C9B 1.182(8) . ?
O7B C7B 1.169(8) . ?
O1B C1B 1.164(8) . ?
O12B C12B 1.194(8) . ?
O13 C33 1.404(9) . ?
O13 C34 1.462(9) . ?
O14 C35 1.428(9) . ?
O14 C36 1.424(8) . ?
O15 C37 1.409(9) . ?
O15 C38 1.415(8) . ?
O16 C39 1.430(8) . ?
O16 C40 1.426(8) . ?
O17 C41 1.423(8) . ?
O17 C42 1.412(8) . ?
O18 C43 1.428(8) . ?
O18 C44 1.393(9) . ?
C33 C44 1.378(11) . ?
C33 C48 1.380(11) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.469(10) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.496(10) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.489(10) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.500(10) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.496(10) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.397(10) . ?
C45 H45 0.9500 . ?
C45 C46 1.394(11) . ?
C46 H46 0.9500 . ?
C46 C47 1.354(12) . ?
C47 H47 0.9500 . ?
C47 C48 1.392(12) . ?
C48 H48 0.9500 . ?
O10B C10B 1.162(8) . ?
O8B C8B 1.191(8) . ?
O5B C5B 1.159(9) . ?
O6B C6B 1.179(9) . ?
O4B C4B 1.202(9) . ?
Fe1A Fe3A 2.617(3) . ?
Fe1A Fe4A 2.663(3) . ?
Fe1A C1A 1.77(2) . ?
Fe1A C2A 1.85(4) . ?
Fe1A C3A 1.81(2) . ?
Fe1A C0A 1.733(11) . ?
Fe3A Fe2A 2.657(3) . ?
Fe3A Fe4A 2.567(3) . ?
Fe3A C0A 1.987(12) . ?
Fe3A C8A 1.762(16) . ?
Fe3A C7A 1.74(2) . ?
Fe3A C9A 1.725(14) . ?
Fe2A Fe4A 2.611(3) . ?
Fe2A C0A 1.771(12) . ?
Fe2A C5A 1.760(8) . ?
Fe2A C4A 1.811(19) . ?
Fe2A C6A 1.758(8) . ?
Fe4A C0A 1.969(12) . ?
Fe4A C12A 1.728(17) . ?
Fe4A C11A 1.758(15) . ?
Fe4A C10A 1.74(3) . ?
O1A C1A 1.17(3) . ?
O2A C2A 1.11(5) . ?
O12A C12A 1.23(2) . ?
O9A C9A 1.18(3) . ?
O8A C8A 1.27(3) . ?
O3A C3A 1.06(3) . ?
O11A C11A 1.17(2) . ?
O10A C10A 1.21(3) . ?
O7A C7A 1.16(2) . ?
O5A C5A 1.160(8) . ?
O4A C4A 1.09(3) . ?
C6A O6A 1.150(8) . ?
F1D C1D 1.324(6) . ?
C1D C2D 1.3900 . ?
C1D C6D 1.3900 . ?
C2D H2D 0.9500 . ?
C2D C3D 1.3900 . ?
C3D H3D 0.9500 . ?
C3D C4D 1.3900 . ?
C4D H4D 0.9500 . ?
C4D C5D 1.3900 . ?
C5D H5D 0.9500 . ?
C5D C6D 1.3900 . ?
C6D H6D 0.9500 . ?
F1DA C1DA 1.34(2) . ?
C1DA C6DA 1.3900 . ?
C1DA C2DA 1.3900 . ?
C6DA H6DA 0.9500 . ?
C6DA C5DA 1.3900 . ?
C5DA H5DA 0.9500 . ?
C5DA C4DA 1.3900 . ?
C4DA H4DA 0.9500 . ?
C4DA C3DA 1.3900 . ?
C3DA H3DA 0.9500 . ?
C3DA C2DA 1.3900 . ?
C2DA H2DA 0.9500 . ?
F1E C1E 1.312(6) . ?
C1E C2E 1.3900 . ?
C1E C6E 1.3900 . ?
C2E H2E 0.9500 . ?
C2E C3E 1.3900 . ?
C3E H3E 0.9500 . ?
C3E C4E 1.3900 . ?
C4E H4E 0.9500 . ?
C4E C5E 1.3900 . ?
C5E H5E 0.9500 . ?
C5E C6E 1.3900 . ?
C6E H6E 0.9500 . ?
F1EA C1EA 1.38(3) . ?
C1EA C6EA 1.3900 . ?
C1EA C2EA 1.3900 . ?
C6EA H6EA 0.9500 . ?
C6EA C5EA 1.3900 . ?
C5EA H5EA 0.9500 . ?
C5EA C4EA 1.3900 . ?
C4EA H4EA 0.9500 . ?
C4EA C3EA 1.3900 . ?
C3EA H3EA 0.9500 . ?
C3EA C2EA 1.3900 . ?
C2EA H2EA 0.9500 . ?
F1F C1F 1.307(6) . ?
C1F C2F 1.3900 . ?
C1F C6F 1.3900 . ?
C2F H2F 0.9500 . ?
C2F C3F 1.3900 . ?
C3F H3F 0.9500 . ?
C3F C4F 1.3900 . ?
C4F H4F 0.9500 . ?
C4F C5F 1.3900 . ?
C5F H5F 0.9500 . ?
C5F C6F 1.3900 . ?
C6F H6F 0.9500 . ?
F1FA C1FA 1.34(2) . ?
C1FA C2FA 1.3900 . ?
C1FA C6FA 1.3900 . ?
C2FA H2FA 0.9500 . ?
C2FA C3FA 1.3900 . ?
C3FA H3FA 0.9500 . ?
C3FA C4FA 1.3900 . ?
C4FA H4FA 0.9500 . ?
C4FA C5FA 1.3900 . ?
C5FA H5FA 0.9500 . ?
C5FA C6FA 1.3900 . ?
C6FA H6FA 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
Fe3B Fe1B Fe4B 57.71(4) . . ?
C3B Fe1B Fe3B 93.5(2) . . ?
C3B Fe1B Fe4B 147.9(2) . . ?
C3B Fe1B C2B 100.7(3) . . ?
C3B Fe1B C0B 102.8(3) . . ?
C2B Fe1B Fe3B 108.6(2) . . ?
C2B Fe1B Fe4B 101.9(2) . . ?
C1B Fe1B Fe3B 145.5(2) . . ?
C1B Fe1B Fe4B 97.4(2) . . ?
C1B Fe1B C3B 101.1(3) . . ?
C1B Fe1B C2B 99.3(3) . . ?
C1B Fe1B C0B 97.6(3) . . ?
C0B Fe1B Fe3B 48.3(2) . . ?
C0B Fe1B Fe4B 48.5(2) . . ?
C0B Fe1B C2B 147.7(3) . . ?
Fe1B Fe3B Fe2B 85.69(5) . . ?
Fe4B Fe3B Fe1B 61.42(4) . . ?
Fe4B Fe3B Fe2B 61.43(5) . . ?
C0B Fe3B Fe1B 42.9(2) . . ?
C0B Fe3B Fe2B 42.8(2) . . ?
C0B Fe3B Fe4B 50.1(2) . . ?
C7B Fe3B Fe1B 81.3(2) . . ?
C7B Fe3B Fe2B 157.0(2) . . ?
C7B Fe3B Fe4B 95.6(2) . . ?
C7B Fe3B C0B 122.0(3) . . ?
C8B Fe3B Fe1B 102.5(2) . . ?
C8B Fe3B Fe2B 103.0(2) . . ?
C8B Fe3B Fe4B 156.8(2) . . ?
C8B Fe3B C0B 106.6(3) . . ?
C8B Fe3B C7B 98.4(3) . . ?
C9B Fe3B Fe1B 156.8(3) . . ?
C9B Fe3B Fe2B 83.0(3) . . ?
C9B Fe3B Fe4B 95.4(3) . . ?
C9B Fe3B C0B 123.2(3) . . ?
C9B Fe3B C7B 102.0(3) . . ?
C9B Fe3B C8B 99.7(4) . . ?
Fe3B Fe2B Fe4B 57.27(4) . . ?
C0B Fe2B Fe3B 47.7(2) . . ?
C0B Fe2B Fe4B 48.2(2) . . ?
C5B Fe2B Fe3B 98.2(3) . . ?
C5B Fe2B Fe4B 153.6(3) . . ?
C5B Fe2B C0B 109.3(3) . . ?
C5B Fe2B C6B 98.0(4) . . ?
C6B Fe2B Fe3B 104.9(3) . . ?
C6B Fe2B Fe4B 97.9(3) . . ?
C6B Fe2B C0B 142.8(4) . . ?
C4B Fe2B Fe3B 144.4(3) . . ?
C4B Fe2B Fe4B 99.6(3) . . ?
C4B Fe2B C0B 96.8(4) . . ?
C4B Fe2B C5B 96.6(4) . . ?
C4B Fe2B C6B 104.9(4) . . ?
Fe1B Fe4B Fe2B 85.35(5) . . ?
Fe3B Fe4B Fe1B 60.87(4) . . ?
Fe3B Fe4B Fe2B 61.31(5) . . ?
C0B Fe4B Fe1B 42.6(2) . . ?
C0B Fe4B Fe3B 49.5(2) . . ?
C0B Fe4B Fe2B 42.7(2) . . ?
C11B Fe4B Fe1B 84.8(2) . . ?
C11B Fe4B Fe3B 101.9(2) . . ?
C11B Fe4B Fe2B 163.2(2) . . ?
C11B Fe4B C0B 126.2(3) . . ?
C11B Fe4B C10B 99.9(4) . . ?
C12B Fe4B Fe1B 155.6(3) . . ?
C12B Fe4B Fe3B 95.4(3) . . ?
C12B Fe4B Fe2B 88.0(3) . . ?
C12B Fe4B C0B 126.9(3) . . ?
C12B Fe4B C11B 95.4(3) . . ?
C12B Fe4B C10B 103.1(4) . . ?
C10B Fe4B Fe1B 100.9(2) . . ?
C10B Fe4B Fe3B 149.7(3) . . ?
C10B Fe4B Fe2B 95.3(3) . . ?
C10B Fe4B C0B 100.4(3) . . ?
O7 K2 O8 60.96(13) . . ?
O7 K2 O9 122.06(13) . . ?
O7 K2 O11 115.82(14) . . ?
O7 K2 O12 55.78(12) . . ?
O7 K2 C19 43.04(13) . . ?
O7 K2 C20 82.64(14) . . ?
O7 K2 C26 94.85(15) . . ?
O7 K2 O4 91.27(13) . . ?
O7 K2 C8 103.47(15) . . ?
O7 K2 O3B 89.54(14) . . ?
O8 K2 O9 62.03(13) . . ?
O8 K2 O11 165.93(14) . . ?
O8 K2 O12 116.47(13) . . ?
O8 K2 C19 23.34(14) . . ?
O8 K2 C20 23.52(13) . . ?
O8 K2 C26 147.66(15) . . ?
O8 K2 O4 102.43(13) . . ?
O8 K2 C8 125.58(15) . . ?
O9 K2 C19 83.66(14) . . ?
O9 K2 C20 44.19(13) . . ?
O9 K2 C26 141.54(15) . . ?
O9 K2 C8 100.81(14) . . ?
O10 K2 O7 164.90(14) . . ?
O10 K2 O8 117.08(14) . . ?
O10 K2 O9 61.17(13) . . ?
O10 K2 O11 62.01(14) . . ?
O10 K2 O12 122.17(14) . . ?
O10 K2 C19 129.58(15) . . ?
O10 K2 C20 93.74(15) . . ?
O10 K2 C26 80.38(15) . . ?
O10 K2 O4 103.59(13) . . ?
O10 K2 C8 89.68(15) . . ?
O10 K2 O3B 75.43(14) . . ?
O11 K2 O9 121.99(13) . . ?
O11 K2 C19 145.44(15) . . ?
O11 K2 C20 149.80(15) . . ?
O11 K2 C26 22.08(13) . . ?
O11 K2 O4 91.16(13) . . ?
O11 K2 C8 68.15(15) . . ?
O12 K2 O9 175.23(13) . . ?
O12 K2 O11 60.67(13) . . ?
O12 K2 C19 95.66(14) . . ?
O12 K2 C20 135.79(14) . . ?
O12 K2 C26 42.04(14) . . ?
O12 K2 O4 84.66(13) . . ?
O12 K2 C8 76.27(15) . . ?
C19 K2 C26 124.61(16) . . ?
C19 K2 C8 134.28(16) . . ?
C20 K2 C19 40.44(15) . . ?
C20 K2 C26 147.77(17) . . ?
C20 K2 C8 133.56(16) . . ?
O4 K2 O9 91.24(13) . . ?
O4 K2 C19 112.68(15) . . ?
O4 K2 C20 113.16(15) . . ?
O4 K2 C26 98.99(16) . . ?
O4 K2 C8 23.19(14) . . ?
C8 K2 C26 78.39(17) . . ?
O3B K2 O8 82.34(14) . . ?
O3B K2 O9 92.60(14) . . ?
O3B K2 O11 83.97(14) . . ?
O3B K2 O12 91.64(14) . . ?
O3B K2 C19 71.12(15) . . ?
O3B K2 C20 71.92(15) . . ?
O3B K2 C26 75.94(16) . . ?
O3B K2 O4 174.91(15) . . ?
O3B K2 C8 152.08(16) . . ?
O9 K1 O4 90.50(13) . . ?
O9 K1 C4 101.25(16) . . ?
O9 K1 O5 106.94(14) . . ?
O9 K1 C9 115.82(15) . . ?
O9 K1 C10 118.12(15) . . ?
O9 K1 C3A 166.0(4) . . ?
O1 K1 O9 85.67(14) . . ?
O1 K1 O2 61.40(15) . . ?
O1 K1 O4 174.99(14) . . ?
O1 K1 C4 81.00(17) . . ?
O1 K1 O5 117.23(14) . . ?
O1 K1 O6 55.94(13) . . ?
O1 K1 C9 136.21(15) . . ?
O1 K1 C10 96.43(16) . . ?
O1 K1 C3A 89.1(4) . . ?
O2 K1 O9 88.85(14) . . ?
O2 K1 O4 121.82(14) . . ?
O2 K1 C4 22.19(17) . . ?
O2 K1 O5 164.15(14) . . ?
O2 K1 O6 116.05(15) . . ?
O2 K1 C9 147.76(16) . . ?
O2 K1 C10 144.83(16) . . ?
O2 K1 C3A 77.2(4) . . ?
O3 K1 O9 101.47(14) . . ?
O3 K1 O1 123.19(16) . . ?
O3 K1 O2 62.49(16) . . ?
O3 K1 O4 60.75(14) . . ?
O3 K1 C4 42.21(17) . . ?
O3 K1 O5 114.09(16) . . ?
O3 K1 O6 160.62(15) . . ?
O3 K1 C9 91.06(16) . . ?
O3 K1 C10 125.97(17) . . ?
O3 K1 C3A 70.7(4) . . ?
O4 K1 C4 102.95(16) . . ?
O4 K1 C9 43.44(14) . . ?
O4 K1 C10 82.53(15) . . ?
O4 K1 C3A 95.3(4) . . ?
O5 K1 O4 60.89(13) . . ?
O5 K1 C4 147.14(17) . . ?
O5 K1 C9 23.12(14) . . ?
O5 K1 C10 23.28(14) . . ?
O5 K1 C3A 87.0(4) . . ?
O6 K1 O9 97.78(14) . . ?
O6 K1 O4 121.62(14) . . ?
O6 K1 C4 131.05(16) . . ?
O6 K1 O5 61.44(14) . . ?
O6 K1 C9 82.50(15) . . ?
O6 K1 C10 43.05(15) . . ?
O6 K1 C3A 90.0(4) . . ?
C9 K1 C4 126.21(18) . . ?
C10 K1 C4 140.33(17) . . ?
C10 K1 C9 40.08(16) . . ?
O3A K1 O9 164.4(4) . . ?
O3A K1 O1 79.5(4) . . ?
O3A K1 O2 79.7(5) . . ?
O3A K1 O3 82.8(5) . . ?
O3A K1 O4 104.6(4) . . ?
O3A K1 C4 71.7(5) . . ?
O3A K1 O5 84.5(5) . . ?
O3A K1 O6 78.1(5) . . ?
O3A K1 C9 78.8(4) . . ?
O3A K1 C10 69.0(5) . . ?
O3A K1 C3A 12.5(6) . . ?
C3A K1 C4 65.0(4) . . ?
C3A K1 C9 76.6(4) . . ?
C3A K1 C10 75.4(4) . . ?
O9B K3 O12B 61.59(14) . . ?
O9B K3 O18 91.01(15) . . ?
O9B K3 O6B 64.99(16) . . ?
O13 K3 O9B 63.92(15) . . ?
O13 K3 O12B 122.58(15) . . ?
O13 K3 O18 52.16(15) . . ?
O13 K3 O6B 109.85(18) . . ?
O14 K3 O9B 74.97(15) . . ?
O14 K3 O12B 89.53(15) . . ?
O14 K3 O13 59.78(15) . . ?
O14 K3 O18 109.14(15) . . ?
O14 K3 O6B 137.84(17) . . ?
O15 K3 O9B 118.09(16) . . ?
O15 K3 O12B 76.55(14) . . ?
O15 K3 O13 116.16(16) . . ?
O15 K3 O14 60.49(15) . . ?
O15 K3 O18 141.30(15) . . ?
O15 K3 O6B 129.05(18) . . ?
O16 K3 O9B 135.37(16) . . ?
O16 K3 O12B 76.05(15) . . ?
O16 K3 O13 160.67(17) . . ?
O16 K3 O14 120.25(16) . . ?
O16 K3 O15 59.77(16) . . ?
O16 K3 O17 60.12(16) . . ?
O16 K3 O18 117.44(16) . . ?
O16 K3 O6B 83.00(17) . . ?
O17 K3 O9B 126.02(15) . . ?
O17 K3 O12B 115.49(15) . . ?
O17 K3 O13 110.05(16) . . ?
O17 K3 O14 152.43(16) . . ?
O17 K3 O15 112.08(16) . . ?
O17 K3 O18 58.30(15) . . ?
O17 K3 O6B 68.77(15) . . ?
O18 K3 O12B 142.13(14) . . ?
O6B K3 O12B 60.58(16) . . ?
O6B K3 O18 84.97(16) . . ?
C17 O7 K2 115.7(3) . . ?
C17 O7 C18 117.5(5) . . ?
C18 O7 K2 118.0(3) . . ?
C19 O8 K2 107.1(4) . . ?
C19 O8 C20 112.5(5) . . ?
C20 O8 K2 106.8(4) . . ?
K1 O9 K2 89.62(13) . . ?
C21 O9 K2 110.5(3) . . ?
C21 O9 K1 110.8(3) . . ?
C22 O9 K2 108.3(4) . . ?
C22 O9 K1 121.6(4) . . ?
C22 O9 C21 113.2(5) . . ?
C23 O10 K2 118.3(4) . . ?
C23 O10 C24 113.3(5) . . ?
C24 O10 K2 115.2(4) . . ?
C25 O11 K2 111.9(4) . . ?
C26 O11 K2 110.8(3) . . ?
C26 O11 C25 112.9(5) . . ?
C27 O12 K2 117.9(4) . . ?
C28 O12 K2 114.0(4) . . ?
C28 O12 C27 117.5(5) . . ?
O7 C17 C28 114.2(6) . . ?
O7 C17 C32 125.1(6) . . ?
C32 C17 C28 120.6(6) . . ?
O7 C18 H18A 110.4 . . ?
O7 C18 H18B 110.4 . . ?
O7 C18 C19 106.6(5) . . ?
H18A C18 H18B 108.6 . . ?
C19 C18 H18A 110.4 . . ?
C19 C18 H18B 110.4 . . ?
K2 C19 H19A 78.0 . . ?
K2 C19 H19B 158.8 . . ?
O8 C19 K2 49.6(3) . . ?
O8 C19 C18 107.2(5) . . ?
O8 C19 H19A 110.3 . . ?
O8 C19 H19B 110.3 . . ?
C18 C19 K2 85.0(4) . . ?
C18 C19 H19A 110.3 . . ?
C18 C19 H19B 110.3 . . ?
H19A C19 H19B 108.5 . . ?
K2 C20 H20A 158.4 . . ?
K2 C20 H20B 77.5 . . ?
O8 C20 K2 49.7(3) . . ?
O8 C20 H20A 109.9 . . ?
O8 C20 H20B 109.9 . . ?
O8 C20 C21 108.9(5) . . ?
H20A C20 H20B 108.3 . . ?
C21 C20 K2 86.5(4) . . ?
C21 C20 H20A 109.9 . . ?
C21 C20 H20B 109.9 . . ?
O9 C21 C20 112.6(5) . . ?
O9 C21 H21A 109.1 . . ?
O9 C21 H21B 109.1 . . ?
C20 C21 H21A 109.1 . . ?
C20 C21 H21B 109.1 . . ?
H21A C21 H21B 107.8 . . ?
O9 C22 H22A 110.1 . . ?
O9 C22 H22B 110.1 . . ?
O9 C22 C23 108.1(6) . . ?
H22A C22 H22B 108.4 . . ?
C23 C22 H22A 110.1 . . ?
C23 C22 H22B 110.1 . . ?
O10 C23 C22 109.7(6) . . ?
O10 C23 H23A 109.7 . . ?
O10 C23 H23B 109.7 . . ?
C22 C23 H23A 109.7 . . ?
C22 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
O10 C24 H24A 110.2 . . ?
O10 C24 H24B 110.2 . . ?
O10 C24 C25 107.4(5) . . ?
H24A C24 H24B 108.5 . . ?
C25 C24 H24A 110.2 . . ?
C25 C24 H24B 110.2 . . ?
O11 C25 C24 109.3(5) . . ?
O11 C25 H25A 109.8 . . ?
O11 C25 H25B 109.8 . . ?
C24 C25 H25A 109.8 . . ?
C24 C25 H25B 109.8 . . ?
H25A C25 H25B 108.3 . . ?
K2 C26 H26A 157.1 . . ?
K2 C26 H26B 83.4 . . ?
O11 C26 K2 47.2(3) . . ?
O11 C26 H26A 110.0 . . ?
O11 C26 H26B 110.0 . . ?
O11 C26 C27 108.5(5) . . ?
H26A C26 H26B 108.4 . . ?
C27 C26 K2 82.8(4) . . ?
C27 C26 H26A 110.0 . . ?
C27 C26 H26B 110.0 . . ?
O12 C27 C26 106.7(5) . . ?
O12 C27 H27A 110.4 . . ?
O12 C27 H27B 110.4 . . ?
C26 C27 H27A 110.4 . . ?
C26 C27 H27B 110.4 . . ?
H27A C27 H27B 108.6 . . ?
O12 C28 C17 115.4(6) . . ?
O12 C28 C29 124.2(6) . . ?
C29 C28 C17 120.3(6) . . ?
C28 C29 H29 120.7 . . ?
C30 C29 C28 118.5(7) . . ?
C30 C29 H29 120.7 . . ?
C29 C30 H30 119.4 . . ?
C31 C30 C29 121.1(7) . . ?
C31 C30 H30 119.4 . . ?
C30 C31 H31 119.9 . . ?
C30 C31 C32 120.1(6) . . ?
C32 C31 H31 119.9 . . ?
C17 C32 C31 119.2(6) . . ?
C17 C32 H32 120.4 . . ?
C31 C32 H32 120.4 . . ?
C1 O1 K1 118.2(4) . . ?
C1 O1 C2 116.5(6) . . ?
C2 O1 K1 117.8(4) . . ?
O1 C1 C12 113.6(6) . . ?
C16 C1 O1 125.4(7) . . ?
C16 C1 C12 120.9(7) . . ?
C3 O2 K1 112.4(4) . . ?
C4 O2 K1 111.6(4) . . ?
C4 O2 C3 111.4(5) . . ?
O1 C2 H2A 110.3 . . ?
O1 C2 H2B 110.3 . . ?
O1 C2 C3 107.1(6) . . ?
H2A C2 H2B 108.6 . . ?
C3 C2 H2A 110.3 . . ?
C3 C2 H2B 110.3 . . ?
C5 O3 K1 116.5(4) . . ?
C6 O3 K1 119.7(4) . . ?
C6 O3 C5 112.8(5) . . ?
O2 C3 C2 109.5(6) . . ?
O2 C3 H3A 109.8 . . ?
O2 C3 H3B 109.8 . . ?
C2 C3 H3A 109.8 . . ?
C2 C3 H3B 109.8 . . ?
H3A C3 H3B 108.2 . . ?
K2 O4 K1 88.28(13) . . ?
C7 O4 K2 127.9(4) . . ?
C7 O4 K1 106.9(4) . . ?
C8 O4 K2 106.9(4) . . ?
C8 O4 K1 110.4(4) . . ?
C8 O4 C7 113.1(5) . . ?
K1 C4 H4A 155.3 . . ?
K1 C4 H4B 89.4 . . ?
O2 C4 K1 46.2(3) . . ?
O2 C4 H4A 109.9 . . ?
O2 C4 H4B 109.9 . . ?
O2 C4 C5 108.9(5) . . ?
H4A C4 H4B 108.3 . . ?
C5 C4 K1 78.5(4) . . ?
C5 C4 H4A 109.9 . . ?
C5 C4 H4B 109.9 . . ?
C9 O5 K1 107.6(4) . . ?
C10 O5 K1 106.7(4) . . ?
C10 O5 C9 112.4(5) . . ?
O3 C5 C4 108.7(6) . . ?
O3 C5 H5A 109.9 . . ?
O3 C5 H5B 109.9 . . ?
C4 C5 H5A 109.9 . . ?
C4 C5 H5B 109.9 . . ?
H5A C5 H5B 108.3 . . ?
C11 O6 K1 117.0(4) . . ?
C12 O6 K1 117.5(4) . . ?
C12 O6 C11 118.5(5) . . ?
O3 C6 H6A 109.7 . . ?
O3 C6 H6B 109.7 . . ?
O3 C6 C7 109.9(6) . . ?
H6A C6 H6B 108.2 . . ?
C7 C6 H6A 109.7 . . ?
C7 C6 H6B 109.7 . . ?
O4 C7 C6 109.1(5) . . ?
O4 C7 H7A 109.9 . . ?
O4 C7 H7B 109.9 . . ?
C6 C7 H7A 109.9 . . ?
C6 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
K2 C8 H8A 59.1 . . ?
K2 C8 H8B 120.1 . . ?
O4 C8 K2 49.9(3) . . ?
O4 C8 H8A 108.9 . . ?
O4 C8 H8B 108.9 . . ?
O4 C8 C9 113.3(6) . . ?
H8A C8 H8B 107.7 . . ?
C9 C8 K2 130.9(4) . . ?
C9 C8 H8A 108.9 . . ?
C9 C8 H8B 108.9 . . ?
K1 C9 H9A 77.7 . . ?
K1 C9 H9B 158.4 . . ?
O5 C9 K1 49.3(3) . . ?
O5 C9 C8 107.2(5) . . ?
O5 C9 H9A 110.3 . . ?
O5 C9 H9B 110.3 . . ?
C8 C9 K1 85.6(4) . . ?
C8 C9 H9A 110.3 . . ?
C8 C9 H9B 110.3 . . ?
H9A C9 H9B 108.5 . . ?
K1 C10 H10A 159.4 . . ?
K1 C10 H10B 79.0 . . ?
O5 C10 K1 50.0(3) . . ?
O5 C10 H10A 110.0 . . ?
O5 C10 H10B 110.0 . . ?
O5 C10 C11 108.5(5) . . ?
H10A C10 H10B 108.4 . . ?
C11 C10 K1 84.2(4) . . ?
C11 C10 H10A 110.0 . . ?
C11 C10 H10B 110.0 . . ?
O6 C11 C10 108.3(5) . . ?
O6 C11 H11A 110.0 . . ?
O6 C11 H11B 110.0 . . ?
C10 C11 H11A 110.0 . . ?
C10 C11 H11B 110.0 . . ?
H11A C11 H11B 108.4 . . ?
O6 C12 C1 116.5(6) . . ?
O6 C12 C13 123.7(6) . . ?
C13 C12 C1 119.8(7) . . ?
C12 C13 H13 120.6 . . ?
C12 C13 C14 118.8(7) . . ?
C14 C13 H13 120.6 . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 120.9(8) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 H15 120.2 . . ?
C14 C15 C16 119.6(8) . . ?
C16 C15 H15 120.2 . . ?
C1 C16 C15 119.9(8) . . ?
C1 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C3B O3B K2 135.4(5) . . ?
C9B O9B K3 142.6(5) . . ?
C12B O12B K3 135.2(5) . . ?
C33 O13 K3 123.1(5) . . ?
C33 O13 C34 117.9(6) . . ?
C34 O13 K3 110.5(4) . . ?
C35 O14 K3 117.2(4) . . ?
C36 O14 K3 115.5(4) . . ?
C36 O14 C35 111.4(5) . . ?
C37 O15 K3 111.5(4) . . ?
C37 O15 C38 112.7(6) . . ?
C38 O15 K3 112.0(4) . . ?
C39 O16 K3 118.1(4) . . ?
C40 O16 K3 118.0(4) . . ?
C40 O16 C39 112.1(6) . . ?
C41 O17 K3 109.7(4) . . ?
C42 O17 K3 110.0(4) . . ?
C42 O17 C41 112.3(6) . . ?
C43 O18 K3 115.1(4) . . ?
C44 O18 K3 119.1(4) . . ?
C44 O18 C43 116.6(6) . . ?
C44 C33 O13 112.5(7) . . ?
C44 C33 C48 121.3(8) . . ?
C48 C33 O13 126.2(8) . . ?
O13 C34 H34A 109.9 . . ?
O13 C34 H34B 109.9 . . ?
O13 C34 C35 109.0(7) . . ?
H34A C34 H34B 108.3 . . ?
C35 C34 H34A 109.9 . . ?
C35 C34 H34B 109.9 . . ?
O14 C35 C34 108.1(6) . . ?
O14 C35 H35A 110.1 . . ?
O14 C35 H35B 110.1 . . ?
C34 C35 H35A 110.1 . . ?
C34 C35 H35B 110.1 . . ?
H35A C35 H35B 108.4 . . ?
O14 C36 H36A 110.0 . . ?
O14 C36 H36B 110.0 . . ?
O14 C36 C37 108.3(6) . . ?
H36A C36 H36B 108.4 . . ?
C37 C36 H36A 110.0 . . ?
C37 C36 H36B 110.0 . . ?
O15 C37 C36 109.4(6) . . ?
O15 C37 H37A 109.8 . . ?
O15 C37 H37B 109.8 . . ?
C36 C37 H37A 109.8 . . ?
C36 C37 H37B 109.8 . . ?
H37A C37 H37B 108.2 . . ?
O15 C38 H38A 109.9 . . ?
O15 C38 H38B 109.9 . . ?
O15 C38 C39 109.0(7) . . ?
H38A C38 H38B 108.3 . . ?
C39 C38 H38A 109.9 . . ?
C39 C38 H38B 109.9 . . ?
O16 C39 C38 108.5(6) . . ?
O16 C39 H39A 110.0 . . ?
O16 C39 H39B 110.0 . . ?
C38 C39 H39A 110.0 . . ?
C38 C39 H39B 110.0 . . ?
H39A C39 H39B 108.4 . . ?
O16 C40 H40A 109.7 . . ?
O16 C40 H40B 109.7 . . ?
O16 C40 C41 109.6(6) . . ?
H40A C40 H40B 108.2 . . ?
C41 C40 H40A 109.7 . . ?
C41 C40 H40B 109.7 . . ?
O17 C41 C40 108.3(6) . . ?
O17 C41 H41A 110.0 . . ?
O17 C41 H41B 110.0 . . ?
C40 C41 H41A 110.0 . . ?
C40 C41 H41B 110.0 . . ?
H41A C41 H41B 108.4 . . ?
O17 C42 H42A 109.9 . . ?
O17 C42 H42B 109.9 . . ?
O17 C42 C43 108.9(6) . . ?
H42A C42 H42B 108.3 . . ?
C43 C42 H42A 109.9 . . ?
C43 C42 H42B 109.9 . . ?
O18 C43 C42 109.1(6) . . ?
O18 C43 H43A 109.9 . . ?
O18 C43 H43B 109.9 . . ?
C42 C43 H43A 109.9 . . ?
C42 C43 H43B 109.9 . . ?
H43A C43 H43B 108.3 . . ?
O18 C44 C45 123.1(8) . . ?
C33 C44 O18 117.7(7) . . ?
C33 C44 C45 119.3(8) . . ?
C44 C45 H45 120.7 . . ?
C46 C45 C44 118.7(9) . . ?
C46 C45 H45 120.7 . . ?
C45 C46 H46 119.2 . . ?
C47 C46 C45 121.5(9) . . ?
C47 C46 H46 119.2 . . ?
C46 C47 H47 120.0 . . ?
C46 C47 C48 120.0(9) . . ?
C48 C47 H47 120.0 . . ?
C33 C48 C47 119.2(9) . . ?
C33 C48 H48 120.4 . . ?
C47 C48 H48 120.4 . . ?
C6B O6B K3 130.0(6) . . ?
O3B C3B Fe1B 178.2(7) . . ?
O2B C2B Fe1B 178.2(6) . . ?
O1B C1B Fe1B 178.7(7) . . ?
Fe1B C0B Fe3B 88.8(3) . . ?
Fe1B C0B Fe2B 177.5(4) . . ?
Fe1B C0B Fe4B 88.8(3) . . ?
Fe3B C0B Fe4B 80.3(3) . . ?
Fe2B C0B Fe3B 89.5(3) . . ?
Fe2B C0B Fe4B 89.1(3) . . ?
O7B C7B Fe3B 175.7(7) . . ?
O8B C8B Fe3B 176.9(6) . . ?
O9B C9B Fe3B 176.6(7) . . ?
O11B C11B Fe4B 174.1(7) . . ?
O5B C5B Fe2B 177.0(8) . . ?
O12B C12B Fe4B 175.8(7) . . ?
O10B C10B Fe4B 176.6(8) . . ?
O6B C6B Fe2B 177.5(8) . . ?
O4B C4B Fe2B 174.9(8) . . ?
Fe3A Fe1A Fe4A 58.17(9) . . ?
C1A Fe1A Fe3A 95.4(10) . . ?
C1A Fe1A Fe4A 147.8(10) . . ?
C1A Fe1A C2A 103.7(17) . . ?
C1A Fe1A C3A 99.0(12) . . ?
C2A Fe1A Fe3A 106.5(9) . . ?
C2A Fe1A Fe4A 101.7(14) . . ?
C3A Fe1A Fe3A 146.4(7) . . ?
C3A Fe1A Fe4A 96.1(7) . . ?
C3A Fe1A C2A 99.3(12) . . ?
C0A Fe1A Fe3A 49.4(4) . . ?
C0A Fe1A Fe4A 47.6(4) . . ?
C0A Fe1A C1A 102.0(10) . . ?
C0A Fe1A C2A 146.4(12) . . ?
C0A Fe1A C3A 97.8(8) . . ?
Fe1A Fe3A Fe2A 83.25(10) . . ?
Fe4A Fe3A Fe1A 61.80(9) . . ?
Fe4A Fe3A Fe2A 59.93(9) . . ?
C0A Fe3A Fe1A 41.5(3) . . ?
C0A Fe3A Fe2A 41.8(3) . . ?
C0A Fe3A Fe4A 49.2(3) . . ?
C8A Fe3A Fe1A 80.5(5) . . ?
C8A Fe3A Fe2A 159.4(5) . . ?
C8A Fe3A Fe4A 100.9(5) . . ?
C8A Fe3A C0A 120.8(6) . . ?
C7A Fe3A Fe1A 103.0(8) . . ?
C7A Fe3A Fe2A 99.6(8) . . ?
C7A Fe3A Fe4A 154.3(9) . . ?
C7A Fe3A C0A 105.3(10) . . ?
C7A Fe3A C8A 96.3(10) . . ?
C9A Fe3A Fe1A 153.6(6) . . ?
C9A Fe3A Fe2A 87.1(5) . . ?
C9A Fe3A Fe4A 92.2(5) . . ?
C9A Fe3A C0A 124.5(6) . . ?
C9A Fe3A C8A 102.1(7) . . ?
C9A Fe3A C7A 102.8(10) . . ?
Fe4A Fe2A Fe3A 58.32(9) . . ?
C0A Fe2A Fe3A 48.4(4) . . ?
C0A Fe2A Fe4A 48.9(4) . . ?
C0A Fe2A C4A 104.2(8) . . ?
C5A Fe2A Fe3A 101.3(13) . . ?
C5A Fe2A Fe4A 108.9(17) . . ?
C5A Fe2A C0A 147.4(15) . . ?
C5A Fe2A C4A 98.8(15) . . ?
C4A Fe2A Fe3A 147.1(7) . . ?
C4A Fe2A Fe4A 90.5(7) . . ?
C6A Fe2A Fe3A 95.3(10) . . ?
C6A Fe2A Fe4A 139.9(11) . . ?
C6A Fe2A C0A 91.0(11) . . ?
C6A Fe2A C5A 105(2) . . ?
C6A Fe2A C4A 104.2(12) . . ?
Fe3A Fe4A Fe1A 60.02(9) . . ?
Fe3A Fe4A Fe2A 61.75(9) . . ?
Fe2A Fe4A Fe1A 83.27(10) . . ?
C0A Fe4A Fe1A 40.6(3) . . ?
C0A Fe4A Fe3A 49.8(3) . . ?
C0A Fe4A Fe2A 42.7(3) . . ?
C12A Fe4A Fe1A 89.9(5) . . ?
C12A Fe4A Fe3A 92.2(6) . . ?
C12A Fe4A Fe2A 153.0(6) . . ?
C12A Fe4A C0A 125.9(6) . . ?
C12A Fe4A C11A 95.6(7) . . ?
C12A Fe4A C10A 102.9(10) . . ?
C11A Fe4A Fe1A 162.2(6) . . ?
C11A Fe4A Fe3A 102.7(5) . . ?
C11A Fe4A Fe2A 84.2(5) . . ?
C11A Fe4A C0A 125.8(6) . . ?
C10A Fe4A Fe1A 94.4(8) . . ?
C10A Fe4A Fe3A 150.5(7) . . ?
C10A Fe4A Fe2A 103.7(9) . . ?
C10A Fe4A C0A 101.5(8) . . ?
C10A Fe4A C11A 100.8(9) . . ?
C3A O3A K1 135(2) . . ?
O1A C1A Fe1A 175(3) . . ?
O2A C2A Fe1A 176(4) . . ?
Fe1A C3A K1 146.4(10) . . ?
O3A C3A K1 32.5(17) . . ?
O3A C3A Fe1A 179(2) . . ?
Fe1A C0A Fe3A 89.2(5) . . ?
Fe1A C0A Fe2A 179.0(8) . . ?
Fe1A C0A Fe4A 91.8(5) . . ?
Fe2A C0A Fe3A 89.8(5) . . ?
Fe2A C0A Fe4A 88.4(5) . . ?
Fe4A C0A Fe3A 80.9(5) . . ?
O8A C8A Fe3A 172.4(17) . . ?
O7A C7A Fe3A 178(2) . . ?
O9A C9A Fe3A 170(2) . . ?
O12A C12A Fe4A 177.3(16) . . ?
O11A C11A Fe4A 175.5(17) . . ?
O10A C10A Fe4A 174.8(19) . . ?
O5A C5A Fe2A 177(4) . . ?
O4A C4A Fe2A 170(3) . . ?
O6A C6A Fe2A 174(3) . . ?
F1D C1D C2D 119.6(6) . . ?
F1D C1D C6D 120.3(6) . . ?
C2D C1D C6D 120.0 . . ?
C1D C2D H2D 120.0 . . ?
C3D C2D C1D 120.0 . . ?
C3D C2D H2D 120.0 . . ?
C2D C3D H3D 120.0 . . ?
C2D C3D C4D 120.0 . . ?
C4D C3D H3D 120.0 . . ?
C3D C4D H4D 120.0 . . ?
C5D C4D C3D 120.0 . . ?
C5D C4D H4D 120.0 . . ?
C4D C5D H5D 120.0 . . ?
C4D C5D C6D 120.0 . . ?
C6D C5D H5D 120.0 . . ?
C1D C6D H6D 120.0 . . ?
C5D C6D C1D 120.0 . . ?
C5D C6D H6D 120.0 . . ?
F1DA C1DA C6DA 111(2) . . ?
F1DA C1DA C2DA 129(2) . . ?
C6DA C1DA C2DA 120.0 . . ?
C1DA C6DA H6DA 120.0 . . ?
C5DA C6DA C1DA 120.0 . . ?
C5DA C6DA H6DA 120.0 . . ?
C6DA C5DA H5DA 120.0 . . ?
C6DA C5DA C4DA 120.0 . . ?
C4DA C5DA H5DA 120.0 . . ?
C5DA C4DA H4DA 120.0 . . ?
C3DA C4DA C5DA 120.0 . . ?
C3DA C4DA H4DA 120.0 . . ?
C4DA C3DA H3DA 120.0 . . ?
C4DA C3DA C2DA 120.0 . . ?
C2DA C3DA H3DA 120.0 . . ?
C1DA C2DA H2DA 120.0 . . ?
C3DA C2DA C1DA 120.0 . . ?
C3DA C2DA H2DA 120.0 . . ?
F1E C1E C2E 119.9(6) . . ?
F1E C1E C6E 120.1(6) . . ?
C2E C1E C6E 120.0 . . ?
C1E C2E H2E 120.0 . . ?
C1E C2E C3E 120.0 . . ?
C3E C2E H2E 120.0 . . ?
C2E C3E H3E 120.0 . . ?
C2E C3E C4E 120.0 . . ?
C4E C3E H3E 120.0 . . ?
C3E C4E H4E 120.0 . . ?
C5E C4E C3E 120.0 . . ?
C5E C4E H4E 120.0 . . ?
C4E C5E H5E 120.0 . . ?
C4E C5E C6E 120.0 . . ?
C6E C5E H5E 120.0 . . ?
C1E C6E H6E 120.0 . . ?
C5E C6E C1E 120.0 . . ?
C5E C6E H6E 120.0 . . ?
F1EA C1EA C6EA 118(2) . . ?
F1EA C1EA C2EA 122(2) . . ?
C6EA C1EA C2EA 120.0 . . ?
C1EA C6EA H6EA 120.0 . . ?
C5EA C6EA C1EA 120.0 . . ?
C5EA C6EA H6EA 120.0 . . ?
C6EA C5EA H5EA 120.0 . . ?
C6EA C5EA C4EA 120.0 . . ?
C4EA C5EA H5EA 120.0 . . ?
C5EA C4EA H4EA 120.0 . . ?
C3EA C4EA C5EA 120.0 . . ?
C3EA C4EA H4EA 120.0 . . ?
C4EA C3EA H3EA 120.0 . . ?
C2EA C3EA C4EA 120.0 . . ?
C2EA C3EA H3EA 120.0 . . ?
C1EA C2EA H2EA 120.0 . . ?
C3EA C2EA C1EA 120.0 . . ?
C3EA C2EA H2EA 120.0 . . ?
F1F C1F C2F 120.3(6) . . ?
F1F C1F C6F 119.5(6) . . ?
C2F C1F C6F 120.0 . . ?
C1F C2F H2F 120.0 . . ?
C3F C2F C1F 120.0 . . ?
C3F C2F H2F 120.0 . . ?
C2F C3F H3F 120.0 . . ?
C2F C3F C4F 120.0 . . ?
C4F C3F H3F 120.0 . . ?
C3F C4F H4F 120.0 . . ?
C3F C4F C5F 120.0 . . ?
C5F C4F H4F 120.0 . . ?
C4F C5F H5F 120.0 . . ?
C4F C5F C6F 120.0 . . ?
C6F C5F H5F 120.0 . . ?
C1F C6F H6F 120.0 . . ?
C5F C6F C1F 120.0 . . ?
C5F C6F H6F 120.0 . . ?
F1FA C1FA C2FA 122.3(14) . . ?
F1FA C1FA C6FA 116.7(14) . . ?
C2FA C1FA C6FA 120.0 . . ?
C1FA C2FA H2FA 120.0 . . ?
C3FA C2FA C1FA 120.0 . . ?
C3FA C2FA H2FA 120.0 . . ?
C2FA C3FA H3FA 120.0 . . ?
C2FA C3FA C4FA 120.0 . . ?
C4FA C3FA H3FA 120.0 . . ?
C3FA C4FA H4FA 120.0 . . ?
C5FA C4FA C3FA 120.0 . . ?
C5FA C4FA H4FA 120.0 . . ?
C4FA C5FA H5FA 120.0 . . ?
C6FA C5FA C4FA 120.0 . . ?
C6FA C5FA H5FA 120.0 . . ?
C1FA C6FA H6FA 120.0 . . ?
C5FA C6FA C1FA 120.0 . . ?
C5FA C6FA H6FA 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe3B Fe1B C0B Fe4B -80.4(2) . . . . ?
Fe3B Fe2B C0B Fe4B 80.3(2) . . . . ?
Fe4B Fe1B C0B Fe3B 80.4(2) . . . . ?
Fe4B Fe2B C0B Fe3B -80.3(2) . . . . ?
K2 O7 C17 C28 -39.1(6) . . . . ?
K2 O7 C17 C32 139.6(5) . . . . ?
K2 O7 C18 C19 31.1(6) . . . . ?
K2 O8 C19 C18 67.4(5) . . . . ?
K2 O8 C20 C21 -67.9(5) . . . . ?
K2 O9 C21 C20 -27.8(6) . . . . ?
K2 O9 C22 C23 -54.1(6) . . . . ?
K2 O10 C23 C22 -44.1(7) . . . . ?
K2 O10 C24 C25 50.0(6) . . . . ?
K2 O11 C25 C24 49.4(6) . . . . ?
K2 O11 C26 C27 -60.7(6) . . . . ?
K2 O12 C27 C26 -37.4(6) . . . . ?
K2 O12 C28 C17 38.1(7) . . . . ?
K2 O12 C28 C29 -141.0(6) . . . . ?
K2 C20 C21 O9 21.6(5) . . . . ?
K2 C26 C27 O12 25.0(4) . . . . ?
K2 O4 C7 C6 -49.0(7) . . . . ?
K2 O4 C8 C9 124.7(5) . . . . ?
K2 C8 C9 K1 32.9(5) . . . . ?
K2 C8 C9 O5 -12.0(8) . . . . ?
K1 O9 C21 C20 -125.6(4) . . . . ?
K1 O9 C22 C23 47.2(7) . . . . ?
K1 O1 C1 C12 -33.8(7) . . . . ?
K1 O1 C1 C16 145.8(7) . . . . ?
K1 O1 C2 C3 40.0(7) . . . . ?
K1 O2 C3 C2 55.4(6) . . . . ?
K1 O2 C4 C5 -51.8(6) . . . . ?
K1 O3 C5 C4 -44.0(6) . . . . ?
K1 O3 C6 C7 45.1(7) . . . . ?
K1 O4 C7 C6 52.4(6) . . . . ?
K1 O4 C8 K2 -94.5(3) . . . . ?
K1 O4 C8 C9 30.2(6) . . . . ?
K1 C4 C5 O3 28.7(4) . . . . ?
K1 O5 C9 C8 68.1(6) . . . . ?
K1 O5 C10 C11 -65.2(5) . . . . ?
K1 O6 C11 C10 -31.2(7) . . . . ?
K1 O6 C12 C1 33.5(7) . . . . ?
K1 O6 C12 C13 -148.8(6) . . . . ?
K1 C10 C11 O6 21.6(5) . . . . ?
K3 O13 C33 C44 -37.3(9) . . . . ?
K3 O13 C33 C48 145.2(7) . . . . ?
K3 O13 C34 C35 -56.2(7) . . . . ?
K3 O14 C35 C34 -44.5(8) . . . . ?
K3 O14 C36 C37 41.9(7) . . . . ?
K3 O15 C37 C36 57.1(7) . . . . ?
K3 O15 C38 C39 -58.3(7) . . . . ?
K3 O16 C39 C38 -36.8(8) . . . . ?
K3 O16 C40 C41 30.8(8) . . . . ?
K3 O17 C41 C40 62.1(6) . . . . ?
K3 O17 C42 C43 -69.0(6) . . . . ?
K3 O18 C43 C42 -27.6(7) . . . . ?
K3 O18 C44 C33 25.8(9) . . . . ?
K3 O18 C44 C45 -153.9(6) . . . . ?
O7 C17 C28 O12 0.0(8) . . . . ?
O7 C17 C28 C29 179.2(6) . . . . ?
O7 C17 C32 C31 -179.1(6) . . . . ?
O7 C18 C19 K2 -21.2(4) . . . . ?
O7 C18 C19 O8 -66.1(6) . . . . ?
O8 C20 C21 O9 66.7(7) . . . . ?
O9 C22 C23 O10 67.1(7) . . . . ?
O10 C24 C25 O11 -66.6(7) . . . . ?
O11 C26 C27 O12 65.1(7) . . . . ?
O12 C28 C29 C30 178.5(6) . . . . ?
C17 O7 C18 C19 177.1(5) . . . . ?
C17 C28 C29 C30 -0.6(10) . . . . ?
C18 O7 C17 C28 174.1(5) . . . . ?
C18 O7 C17 C32 -7.2(9) . . . . ?
C19 O8 C20 K2 -117.2(5) . . . . ?
C19 O8 C20 C21 174.8(5) . . . . ?
C20 O8 C19 K2 117.0(5) . . . . ?
C20 O8 C19 C18 -175.6(5) . . . . ?
C21 O9 C22 C23 -177.0(5) . . . . ?
C22 O9 C21 C20 93.9(6) . . . . ?
C23 O10 C24 C25 -169.3(5) . . . . ?
C24 O10 C23 C22 176.5(5) . . . . ?
C25 O11 C26 K2 -126.4(5) . . . . ?
C25 O11 C26 C27 172.9(5) . . . . ?
C26 O11 C25 C24 175.2(6) . . . . ?
C27 O12 C28 C17 -177.8(5) . . . . ?
C27 O12 C28 C29 3.0(9) . . . . ?
C28 O12 C27 C26 180.0(5) . . . . ?
C28 C17 C32 C31 -0.6(10) . . . . ?
C28 C29 C30 C31 0.9(11) . . . . ?
C29 C30 C31 C32 -1.0(11) . . . . ?
C30 C31 C32 C17 0.9(10) . . . . ?
C32 C17 C28 O12 -178.7(6) . . . . ?
C32 C17 C28 C29 0.5(10) . . . . ?
O1 C1 C12 O6 0.0(9) . . . . ?
O1 C1 C12 C13 -177.8(6) . . . . ?
O1 C1 C16 C15 177.6(7) . . . . ?
O1 C2 C3 O2 -62.7(7) . . . . ?
C1 O1 C2 C3 -170.7(6) . . . . ?
C1 C12 C13 C14 -1.8(11) . . . . ?
O2 C4 C5 O3 64.1(7) . . . . ?
C2 O1 C1 C12 176.9(6) . . . . ?
C2 O1 C1 C16 -3.4(10) . . . . ?
O3 C6 C7 O4 -67.1(7) . . . . ?
C3 O2 C4 K1 -126.6(6) . . . . ?
C3 O2 C4 C5 -178.3(6) . . . . ?
O4 C8 C9 K1 -23.5(5) . . . . ?
O4 C8 C9 O5 -68.3(7) . . . . ?
C4 O2 C3 C2 -178.5(6) . . . . ?
O5 C10 C11 O6 65.9(7) . . . . ?
C5 O3 C6 C7 -172.2(5) . . . . ?
O6 C12 C13 C14 -179.4(6) . . . . ?
C6 O3 C5 C4 171.9(6) . . . . ?
C7 O4 C8 K2 145.8(6) . . . . ?
C7 O4 C8 C9 -89.5(7) . . . . ?
C8 O4 C7 C6 174.0(5) . . . . ?
C9 O5 C10 K1 -117.7(5) . . . . ?
C9 O5 C10 C11 177.1(6) . . . . ?
C10 O5 C9 K1 117.2(5) . . . . ?
C10 O5 C9 C8 -174.6(5) . . . . ?
C11 O6 C12 C1 -176.7(6) . . . . ?
C11 O6 C12 C13 1.0(10) . . . . ?
C12 C1 C16 C15 -2.8(12) . . . . ?
C12 O6 C11 C10 178.8(6) . . . . ?
C12 C13 C14 C15 1.4(12) . . . . ?
C13 C14 C15 C16 -1.7(13) . . . . ?
C14 C15 C16 C1 2.4(13) . . . . ?
C16 C1 C12 O6 -179.7(7) . . . . ?
C16 C1 C12 C13 2.5(11) . . . . ?
O13 C33 C44 O18 5.3(11) . . . . ?
O13 C33 C44 C45 -175.0(7) . . . . ?
O13 C33 C48 C47 176.7(8) . . . . ?
O13 C34 C35 O14 67.6(8) . . . . ?
O14 C36 C37 O15 -67.0(8) . . . . ?
O15 C38 C39 O16 63.2(8) . . . . ?
O16 C40 C41 O17 -62.5(8) . . . . ?
O17 C42 C43 O18 64.6(8) . . . . ?
O18 C44 C45 C46 177.6(7) . . . . ?
C33 O13 C34 C35 92.9(8) . . . . ?
C33 C44 C45 C46 -2.1(13) . . . . ?
C34 O13 C33 C44 177.8(7) . . . . ?
C34 O13 C33 C48 0.2(13) . . . . ?
C35 O14 C36 C37 178.8(6) . . . . ?
C36 O14 C35 C34 179.5(6) . . . . ?
C37 O15 C38 C39 174.9(6) . . . . ?
C38 O15 C37 C36 -176.0(6) . . . . ?
C39 O16 C40 C41 173.1(6) . . . . ?
C40 O16 C39 C38 -179.1(7) . . . . ?
C41 O17 C42 C43 168.5(6) . . . . ?
C42 O17 C41 C40 -175.2(6) . . . . ?
C43 O18 C44 C33 170.9(7) . . . . ?
C43 O18 C44 C45 -8.8(11) . . . . ?
C44 O18 C43 C42 -174.2(6) . . . . ?
C44 C33 C48 C47 -0.6(14) . . . . ?
C44 C45 C46 C47 -0.6(14) . . . . ?
C45 C46 C47 C48 2.7(16) . . . . ?
C46 C47 C48 C33 -2.0(15) . . . . ?
C48 C33 C44 O18 -177.0(7) . . . . ?
C48 C33 C44 C45 2.7(13) . . . . ?
C3B Fe1B C0B Fe3B -83.2(3) . . . . ?
C3B Fe1B C0B Fe4B -163.5(3) . . . . ?
C2B Fe1B C0B Fe3B 52.4(6) . . . . ?
C2B Fe1B C0B Fe4B -27.9(7) . . . . ?
C1B Fe1B C0B Fe3B 173.5(3) . . . . ?
C1B Fe1B C0B Fe4B 93.2(3) . . . . ?
C5B Fe2B C0B Fe3B 83.4(4) . . . . ?
C5B Fe2B C0B Fe4B 163.8(3) . . . . ?
C6B Fe2B C0B Fe3B -51.4(7) . . . . ?
C6B Fe2B C0B Fe4B 29.0(7) . . . . ?
C4B Fe2B C0B Fe3B -177.1(4) . . . . ?
C4B Fe2B C0B Fe4B -96.8(4) . . . . ?
Fe3A Fe1A C3A K1 102.4(19) . . . . ?
Fe3A Fe1A C0A Fe4A -80.9(5) . . . . ?
Fe3A Fe2A C0A Fe4A 80.9(5) . . . . ?
Fe4A Fe1A C3A K1 139.5(17) . . . . ?
Fe4A Fe1A C0A Fe3A 80.9(5) . . . . ?
Fe4A Fe2A C0A Fe3A -80.9(5) . . . . ?
C1A Fe1A C3A K1 -12(2) . . . . ?
C1A Fe1A C0A Fe3A -86.9(10) . . . . ?
C1A Fe1A C0A Fe4A -167.8(10) . . . . ?
C2A Fe1A C3A K1 -118(2) . . . . ?
C2A Fe1A C0A Fe3A 52(3) . . . . ?
C2A Fe1A C0A Fe4A -29(3) . . . . ?
C3A Fe1A C0A Fe3A 172.1(8) . . . . ?
C3A Fe1A C0A Fe4A 91.2(8) . . . . ?
C0A Fe1A C3A K1 91.5(18) . . . . ?
C5A Fe2A C0A Fe3A -25(3) . . . . ?
C5A Fe2A C0A Fe4A 56(3) . . . . ?
C4A Fe2A C0A Fe3A -158.9(8) . . . . ?
C4A Fe2A C0A Fe4A -78.0(8) . . . . ?
C6A Fe2A C0A Fe3A 96.2(10) . . . . ?
C6A Fe2A C0A Fe4A 177.1(10) . . . . ?
F1D C1D C2D C3D -176.0(18) . . . . ?
F1D C1D C6D C5D 176.0(18) . . . . ?
C1D C2D C3D C4D 0.0 . . . . ?
C2D C1D C6D C5D 0.0 . . . . ?
C2D C3D C4D C5D 0.0 . . . . ?
C3D C4D C5D C6D 0.0 . . . . ?
C4D C5D C6D C1D 0.0 . . . . ?
C6D C1D C2D C3D 0.0 . . . . ?
F1DA C1DA C6DA C5DA -178(3) . . . . ?
F1DA C1DA C2DA C3DA 177(3) . . . . ?
C1DA C6DA C5DA C4DA 0.0 . . . . ?
C6DA C1DA C2DA C3DA 0.0 . . . . ?
C6DA C5DA C4DA C3DA 0.0 . . . . ?
C5DA C4DA C3DA C2DA 0.0 . . . . ?
C4DA C3DA C2DA C1DA 0.0 . . . . ?
C2DA C1DA C6DA C5DA 0.0 . . . . ?
F1E C1E C2E C3E 180(2) . . . . ?
F1E C1E C6E C5E -180(2) . . . . ?
C1E C2E C3E C4E 0.0 . . . . ?
C2E C1E C6E C5E 0.0 . . . . ?
C2E C3E C4E C5E 0.0 . . . . ?
C3E C4E C5E C6E 0.0 . . . . ?
C4E C5E C6E C1E 0.0 . . . . ?
C6E C1E C2E C3E 0.0 . . . . ?
F1EA C1EA C6EA C5EA 175(3) . . . . ?
F1EA C1EA C2EA C3EA -175(3) . . . . ?
C1EA C6EA C5EA C4EA 0.0 . . . . ?
C6EA C1EA C2EA C3EA 0.0 . . . . ?
C6EA C5EA C4EA C3EA 0.0 . . . . ?
C5EA C4EA C3EA C2EA 0.0 . . . . ?
C4EA C3EA C2EA C1EA 0.0 . . . . ?
C2EA C1EA C6EA C5EA 0.0 . . . . ?
F1F C1F C2F C3F 174.7(13) . . . . ?
F1F C1F C6F C5F -174.7(13) . . . . ?
C1F C2F C3F C4F 0.0 . . . . ?
C2F C1F C6F C5F 0.0 . . . . ?
C2F C3F C4F C5F 0.0 . . . . ?
C3F C4F C5F C6F 0.0 . . . . ?
C4F C5F C6F C1F 0.0 . . . . ?
C6F C1F C2F C3F 0.0 . . . . ?
F1FA C1FA C2FA C3FA 168.4(17) . . . . ?
F1FA C1FA C6FA C5FA -169.0(16) . . . . ?
C1FA C2FA C3FA C4FA 0.0 . . . . ?
C2FA C1FA C6FA C5FA 0.0 . . . . ?
C2FA C3FA C4FA C5FA 0.0 . . . . ?
C3FA C4FA C5FA C6FA 0.0 . . . . ?
C4FA C5FA C6FA C1FA 0.0 . . . . ?
C6FA C1FA C2FA C3FA 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_chemical_properties_physical    Air-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_Final_Fe4Mo22-
_database_code_depnum_ccdc_archive 'CCDC 2440297'
loop_
_audit_author_name
_audit_author_address
'Vincent M. Lynch'
;University of Texas at Austin
United States of America
;
_audit_update_record             
;
2026-04-21 deposited with the CCDC.	2026-04-30 downloaded from the CCDC.
;
# end Validation Reply Form
_audit_creation_date             2026-04-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6380)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        Fe4Mo2^2-
_chemical_formula_moiety         'C51 H48 Fe4 K2 Mo2 O30'
_chemical_formula_sum            'C51 H48 Fe4 K2 Mo2 O30'
_chemical_formula_weight         1634.37
_chemical_absolute_configuration ?
_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'
Mo Mo -1.6832 0.6857 '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'

_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           7
_space_group_name_H-M_alt        'P 1 n 1'
_space_group_name_Hall           'P -2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, z+1/2'

_cell_length_a                   16.9288(3)
_cell_length_b                   8.76190(10)
_cell_length_c                   19.7002(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.4690(10)
_cell_angle_gamma                90
_cell_volume                     2919.39(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    35826
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      2.06
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.620
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7843
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Crystal Clear version 1.40 (Rigaku 2008)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.859
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_unetI/netI     0.0181
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            46356
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.069
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku AFC12 with Saturn 724+ CCD'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed glass X-ray tube'
_reflns_Friedel_coverage         0.991
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                12922
_reflns_number_total             13347
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Crystal Clear version 1.40 (Rigaku 2008)'
_computing_data_collection       'Crystal Clear version 1.40 (Rigaku 2008)'
_computing_data_reduction        'Crystal Clear version 1.40 (Rigaku 2008)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.673
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.514(16)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1164
_refine_ls_number_reflns         13347
_refine_ls_number_restraints     1157
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_gt           0.0249
_refine_ls_restrained_S_all      35.095
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0309P)²+1.7063P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0613
_refine_ls_wR_factor_ref         0.0619
_refine_special_details          
;
 Refined as a 2-component inversion twin.

The structure resides around an approximate, non-crystallographic inversion 
center near 0.39, 0.75, 0.89.  The structure consists of two (benzo-18-crown-6)K 
moities and one Fe4Mo2(CO)18C complex.  The Fe4Mo2(CO)18C complex is 
disordered about two orientations with site occupancies of 0.58 for one composed 
of Mo1, Mo2, Fe1, Fe2, Fe3 and Fe4 with carbonyl group labels appended by 
an A, while the second complex has a site occupancy of 0.42.

The site occupancy factors were refined by setting the site occupancy for one 
component to the variable x, while the site occupancy for the alternate component 
was set to (1-x).  The displacement parameters were refined with similarity 
restraints while refining the variable x.  Upon convergence of the variable x, 
the displacement parameters were allowed to refine.  The refinement was 
plagued by very high correlation coefficients of atoms related by the 
approximate inversion center.  Generous use of displacement parameter restraints 
and bond length restraints were used throughout the refinement.  In severe cases, 
where atoms could not be refined anisotropically, these atoms were refined 
isotropically.

An alternate model was initially proposed in the much more common space group, P21/n.  
In this space group, the metal complex was disordered around a crystallographic 
inversion center requiring the site occupancy factors for the two components to 
be equal to 1/2.  The class of reflections, 0 k 0, where k is odd have two very weak 
reflections with I > 2 sigma I, 0 1 0 and 0 9 0.  However, it is not uncommon for some 
reflections to have intensity above noise level with a strongly scattering crystal.

However, we think the correct space group is Pn because the agreement factors in Pn
are dramatically lower than those using the model in P21/n.  The model in P21/n has 
R1 = 0.0707, with a wR2 = 0.159 compared with R1 = 0.0249 and wR2 = 0.0619.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.48587
 0.51413
2. Restrained distances
 C7A-O7A \\sim C9A-O9A \\sim C7B-O7B \\sim C8B-O8B
 with sigma of 0.02
 C1A-O1A \\sim C2A-O2A \\sim C3A-O3A \\sim C4A-O4A \\sim C5A-O5A \\sim C6A-O6A
\\sim C8A-O8A \\sim C10A-
 O10 \\sim C11A-O11A \\sim C12A-O12A \\sim C13A-O13A \\sim C14A-O14A \\sim
C15A-O15A \\sim C16A-O16A ~
 C17A-O17A \\sim C18A-O18A \\sim C1B-O1B \\sim C2B-O2B \\sim C3B-O3B \\sim
C4B-O4B \\sim C5B-O5B \\sim C6B-
 O6B \\sim C9B-O9B \\sim C10B-O10B \\sim C11B-O11B \\sim C12B-O12B \\sim
C13B-O13B \\sim C14B-O14B ~
 C15B-O15B \\sim C16B-O16B \\sim C17B-O17B \\sim C18B-O18B
 with sigma of 0.02
3. Rigid bond restraints
 C1A, O1A, C2A, O2A, C3A, O3A, C4A, O4A, C5A, O5A, C6A, O6A, C8A, O8A, C10A,
 O10, C11A, O11A, C12A, O12A, C13A, O13A, C14A, O14A, C15A, O15A, C16A, O16A,
 C17A, O17A, C18A, O18A, C1B, O1B, C2B, O2B, C3B, O3B, C4B, O4B, C5B, O5B, C6B,
 O6B, C9B, O9B, C10B, O10B, C11B, O11B, C12B, O12B, C13B, O13B, C14B, O14B,
 C15B, O15B, C16B, O16B, C17B, O17B, C18B, O18B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.3A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.3A
Uanis(O1A) \\sim Ueq, Uanis(O2A) \\sim Ueq, Uanis(O3A) \\sim Ueq, Uanis(O4A)
\\sim Ueq, Uanis(O5A) \\sim Ueq, Uanis(O6A) \\sim Ueq, Uanis(O7A) \\sim Ueq,
Uanis(O8A) \\sim Ueq, Uanis(O9A) \\sim Ueq, Uanis(O10A) \\sim Ueq, Uanis(O11A)
\\sim Ueq, Uanis(O12A) \\sim Ueq, Uanis(O13A) \\sim Ueq, Uanis(O14A) \\sim Ueq,
Uanis(O15A) \\sim Ueq, Uanis(O16A) \\sim Ueq, Uanis(O17A) \\sim Ueq,
Uanis(O18A) \\sim Ueq, Uanis(C1A) \\sim Ueq, Uanis(C2A) \\sim Ueq, Uanis(C3A)
\\sim Ueq, Uanis(C4A) \\sim Ueq, Uanis(C5A) \\sim Ueq, Uanis(C6A) \\sim Ueq,
Uanis(C7A) \\sim Ueq, Uanis(C8A) \\sim Ueq, Uanis(C9A) \\sim Ueq, Uanis(C11A)
\\sim Ueq, Uanis(C12A) \\sim Ueq, Uanis(C14A) \\sim Ueq, Uanis(C15A) \\sim Ueq,
Uanis(C16A) \\sim Ueq, Uanis(C17A) \\sim Ueq, Uanis(C18A) \\sim Ueq,
Uanis(C19A) \\sim Ueq, Uanis(O1B) \\sim Ueq, Uanis(O2B) \\sim Ueq, Uanis(O3B)
\\sim Ueq, Uanis(O5B) \\sim Ueq, Uanis(O6B) \\sim Ueq, Uanis(O7B) \\sim Ueq,
Uanis(O8B) \\sim Ueq, Uanis(O9B) \\sim Ueq, Uanis(O10B) \\sim Ueq, Uanis(O11B)
\\sim Ueq, Uanis(O12B) \\sim Ueq, Uanis(O13B) \\sim Ueq, Uanis(O15B) \\sim Ueq,
Uanis(O16B) \\sim Ueq, Uanis(O17B) \\sim Ueq, Uanis(O18B) \\sim Ueq, Uanis(C1B)
\\sim Ueq, Uanis(C2B) \\sim Ueq, Uanis(C3B) \\sim Ueq, Uanis(C4B) \\sim Ueq,
Uanis(C5B) \\sim Ueq, Uanis(C6B) \\sim Ueq, Uanis(C7B) \\sim Ueq, Uanis(C8B)
\\sim Ueq, Uanis(C9B) \\sim Ueq, Uanis(C10B) \\sim Ueq, Uanis(C11B) \\sim Ueq,
Uanis(C12B) \\sim Ueq, Uanis(C13B) \\sim Ueq, Uanis(C15B) \\sim Ueq,
Uanis(C16B) \\sim Ueq, Uanis(C17B) \\sim Ueq, Uanis(C18B) \\sim Ueq,
Uanis(C19B) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uiso(C14B) = Uiso(C10A)
5. Others
 Fixed Sof: Mo1(0.58) Mo2(0.58) Fe1(0.58) Fe2(0.58) Fe3(0.58) Fe4(0.58)
 O1A(0.58) O2A(0.58) O3A(0.58) O4A(0.58) O5A(0.58) O6A(0.58) O7A(0.58)
 O8A(0.58) O9A(0.58) O10A(0.58) O11A(0.58) O12A(0.58) O13A(0.58) O14A(0.58)
 O15A(0.58) O16A(0.58) O17A(0.58) O18A(0.58) C1A(0.58) C2A(0.58) C3A(0.58)
 C4A(0.58) C5A(0.58) C6A(0.58) C7A(0.58) C8A(0.58) C9A(0.58) C10A(0.58)
 C11A(0.58) C12A(0.58) C13A(0.58) C14A(0.58) C15A(0.58) C16A(0.58) C17A(0.58)
 C18A(0.58) C19A(0.58) Mo3(0.42) Mo4(0.42) Fe5(0.42) Fe6(0.42) Fe7(0.42)
 Fe8(0.42) O1B(0.42) O2B(0.42) O3B(0.42) O4B(0.42) O5B(0.42) O6B(0.42)
 O7B(0.42) O8B(0.42) O9B(0.42) O10B(0.42) O11B(0.42) O12B(0.42) O13B(0.42)
 O14B(0.42) O15B(0.42) O16B(0.42) O17B(0.42) O18B(0.42) C1B(0.42) C2B(0.42)
 C3B(0.42) C4B(0.42) C5B(0.42) C6B(0.42) C7B(0.42) C8B(0.42) C9B(0.42)
 C10B(0.42) C11B(0.42) C12B(0.42) C13B(0.42) C14B(0.42) C15B(0.42) C16B(0.42)
 C17B(0.42) C18B(0.42) C19B(0.42)
6.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B),
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B),
  C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,
 H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B),
 C32(H32A,H32B)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C18(H18), C19(H19), C20(H20), C21(H21)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.28118(4) 0.65644(10) 1.40868(3) 0.01453(13) Uani 0.58 1 d . . P A -1
Mo2 Mo 0.41170(6) 0.87899(17) 1.46166(6) 0.0136(2) Uani 0.58 1 d . . P A -1
Fe1 Fe 0.49909(8) 0.77389(14) 1.34929(6) 0.0094(2) Uani 0.58 1 d . . P A -1
Fe2 Fe 0.43956(8) 0.55861(15) 1.42491(7) 0.0163(3) Uani 0.58 1 d . . P A -1
Fe3 Fe 0.35135(8) 0.89055(15) 1.32383(6) 0.0132(3) Uani 0.58 1 d . . P A -1
Fe4 Fe 0.38852(15) 0.6073(4) 1.29711(13) 0.0178(4) Uani 0.58 1 d . . P A -1
O1A O 0.1231(4) 0.8282(9) 1.3813(3) 0.0324(13) Uani 0.58 1 d D U P A -1
O2A O 0.1792(4) 0.3705(8) 1.3774(3) 0.0360(14) Uani 0.58 1 d D U P A -1
O3A O 0.2135(9) 0.6340(13) 1.5506(6) 0.027(2) Uani 0.58 1 d D U P A -1
O4A O 0.2705(12) 0.966(2) 1.5487(11) 0.029(3) Uani 0.58 1 d D U P A -1
O5A O 0.4887(13) 1.1888(16) 1.5108(11) 0.020(2) Uani 0.58 1 d D U P A -1
O6A O 0.4738(9) 0.770(2) 1.6039(8) 0.029(3) Uani 0.58 1 d D U P A -1
O7A O 0.3438(4) 0.3845(7) 1.5169(4) 0.0291(13) Uani 0.58 1 d D U P A -1
O8A O 0.3200(5) 1.1738(10) 1.3958(4) 0.0282(17) Uani 0.58 1 d D U P A -1
O9A O 0.5971(4) 1.0042(8) 1.4243(3) 0.0315(14) Uani 0.58 1 d D U P A -1
O10A O 0.5776(5) 0.5316(10) 1.5181(5) 0.0379(19) Uani 0.58 1 d . U P A -1
O11A O 0.4894(5) 0.2813(8) 1.3571(3) 0.0245(14) Uani 0.58 1 d D U P A -1
O12A O 0.6331(4) 0.5695(7) 1.3758(3) 0.0247(12) Uani 0.58 1 d D U P A -1
O13A O 0.5824(7) 0.9026(15) 1.2326(7) 0.031(3) Uani 0.58 1 d D U P A -1
O14A O 0.1972(5) 0.9624(13) 1.2618(5) 0.0259(17) Uani 0.58 1 d D U P A -1
O15A O 0.4247(4) 1.0767(9) 1.2217(4) 0.0287(15) Uani 0.58 1 d D U P A -1
O16A O 0.3088(8) 0.7342(18) 1.1734(8) 0.026(2) Uani 0.58 1 d D U P A -1
O17A O 0.5189(9) 0.514(2) 1.2143(7) 0.025(2) Uani 0.58 1 d D U P A -1
O18A O 0.2952(9) 0.3379(16) 1.2615(8) 0.028(3) Uani 0.58 1 d D U P A -1
C1A C 0.1845(5) 0.7706(11) 1.3893(4) 0.0277(16) Uani 0.58 1 d D U P A -1
C2A C 0.2188(4) 0.4743(9) 1.3871(4) 0.0205(14) Uani 0.58 1 d D U P A -1
C3A C 0.2426(14) 0.646(3) 1.4992(10) 0.020(4) Uani 0.58 1 d D U P A -1
C4A C 0.3190(11) 0.927(2) 1.5125(9) 0.022(3) Uani 0.58 1 d D U P A -1
C5A C 0.4566(11) 1.0776(17) 1.4935(9) 0.012(2) Uani 0.58 1 d D U P A -1
C6A C 0.4530(7) 0.8045(14) 1.5495(6) 0.016(2) Uani 0.58 1 d D U P A -1
C7A C 0.3632(5) 0.4674(9) 1.4759(5) 0.0236(16) Uani 0.58 1 d D U P A -1
C8A C 0.3439(5) 1.0537(9) 1.3878(4) 0.0173(15) Uani 0.58 1 d D U P A -1
C9A C 0.5466(5) 0.9231(9) 1.4054(4) 0.0237(15) Uani 0.58 1 d D U P A -1
C10A C 0.5210(6) 0.5549(11) 1.4849(5) 0.0209(13) Uiso 0.58 1 d D U P A -1
C11A C 0.4668(6) 0.3904(13) 1.3806(5) 0.0191(18) Uani 0.58 1 d D U P A -1
C12A C 0.5775(4) 0.6451(8) 1.3688(3) 0.0156(12) Uani 0.58 1 d D U P A -1
C13A C 0.5462(10) 0.8546(19) 1.2757(7) 0.014(3) Uiso 0.58 1 d D U P A -1
C14A C 0.2560(9) 0.9294(19) 1.2881(10) 0.021(3) Uani 0.58 1 d D U P A -1
C15A C 0.3993(4) 1.0060(9) 1.2642(4) 0.0183(14) Uani 0.58 1 d D U P A -1
C16A C 0.3308(10) 0.6947(19) 1.2268(10) 0.030(3) Uani 0.58 1 d D U P A -1
C17A C 0.4700(9) 0.5511(16) 1.2501(7) 0.017(2) Uani 0.58 1 d D U P A -1
C18A C 0.3277(17) 0.444(2) 1.2802(15) 0.018(4) Uani 0.58 1 d D U P A -1
C19A C 0.3920(5) 0.7287(11) 1.3791(5) 0.0107(16) Uani 0.58 1 d . U P A -1
Mo3 Mo 0.49909(8) 0.83406(17) 0.36491(7) 0.0273(3) Uani 0.42 1 d . . P B -1
Mo4 Mo 0.36965(13) 0.6164(3) 0.31176(11) 0.0245(4) Uani 0.42 1 d . . P B -1
Fe5 Fe 0.28091(11) 0.7191(2) 0.42451(10) 0.0187(4) Uani 0.42 1 d . . P B -1
Fe6 Fe 0.34204(14) 0.9325(3) 0.34736(13) 0.0308(5) Uani 0.42 1 d . . P B -1
Fe7 Fe 0.42977(12) 0.6018(2) 0.44952(11) 0.0245(4) Uani 0.42 1 d . . P B -1
Fe8 Fe 0.39166(18) 0.8852(5) 0.47576(18) 0.0223(7) Uani 0.42 1 d . . P B -1
O1B O 0.6012(6) 1.1201(14) 0.4018(6) 0.052(3) Uani 0.42 1 d D U P B -1
O2B O 0.5652(11) 0.867(2) 0.2283(10) 0.034(4) Uani 0.42 1 d D U P B -1
O3B O 0.6529(8) 0.6504(18) 0.3908(6) 0.058(3) Uani 0.42 1 d D U P B -1
O4B O 0.2933(14) 0.308(2) 0.2624(12) 0.023(4) Uiso 0.42 1 d D U P B -1
O5B O 0.5096(15) 0.525(4) 0.2285(11) 0.040(5) Uani 0.42 1 d D U P B -1
O6B O 0.3262(13) 0.754(3) 0.1743(12) 0.039(5) Uani 0.42 1 d D U P B -1
O7B O 0.4358(7) 1.1092(12) 0.2537(6) 0.040(2) Uani 0.42 1 d D U P B -1
O8B O 0.4638(8) 0.3180(15) 0.3779(7) 0.036(3) Uani 0.42 1 d D U P B -1
O9B O 0.1820(6) 0.4881(14) 0.3525(5) 0.046(2) Uani 0.42 1 d D U P B -1
O10B O 0.2137(9) 0.982(2) 0.2461(8) 0.037(4) Uani 0.42 1 d D U P B -1
O11B O 0.2960(8) 1.2126(13) 0.4162(6) 0.040(3) Uani 0.42 1 d D U P B -1
O12B O 0.1457(6) 0.9201(13) 0.3970(5) 0.040(2) Uani 0.42 1 d D U P B -1
O13B O 0.2024(15) 0.593(2) 0.5423(11) 0.045(5) Uani 0.42 1 d D U P B -1
O14B O 0.5610(6) 0.5128(12) 0.5332(5) 0.023(2) Uiso 0.42 1 d D U P B -1
O15B O 0.3557(6) 0.4162(12) 0.5515(6) 0.038(2) Uani 0.42 1 d D U P B -1
O16B O 0.4583(14) 0.748(3) 0.6024(12) 0.031(4) Uani 0.42 1 d D U P B -1
O17B O 0.2607(17) 0.995(3) 0.5555(17) 0.034(5) Uani 0.42 1 d D U P B -1
O18B O 0.483(2) 1.155(3) 0.5140(17) 0.031(5) Uani 0.42 1 d D U P B -1
C1B C 0.5638(9) 1.0127(18) 0.3934(8) 0.043(3) Uani 0.42 1 d D U P B -1
C2B C 0.5391(18) 0.848(4) 0.2831(12) 0.036(6) Uani 0.42 1 d D U P B -1
C3B C 0.5973(8) 0.7277(17) 0.3855(7) 0.036(3) Uani 0.42 1 d D U P B -1
C4B C 0.324(2) 0.418(3) 0.280(2) 0.016(5) Uani 0.42 1 d D U P B -1
C5B C 0.4612(16) 0.576(3) 0.2619(12) 0.033(6) Uani 0.42 1 d D U P B -1
C6B C 0.3459(12) 0.721(2) 0.2296(12) 0.022(4) Uani 0.42 1 d D U P B -1
C7B C 0.4134(9) 1.0281(16) 0.2964(9) 0.040(3) Uani 0.42 1 d D U P B -1
C8B C 0.4402(10) 0.4354(16) 0.3892(7) 0.031(3) Uani 0.42 1 d D U P B -1
C9B C 0.2330(7) 0.5695(16) 0.3702(7) 0.036(3) Uani 0.42 1 d D U P B -1
C10B C 0.2657(13) 0.957(3) 0.2846(13) 0.020(4) Uani 0.42 1 d D U P B -1
C11B C 0.3165(11) 1.101(2) 0.3924(9) 0.033(4) Uani 0.42 1 d D U P B -1
C12B C 0.2031(7) 0.8510(15) 0.4059(6) 0.030(2) Uani 0.42 1 d D U P B -1
C13B C 0.2321(19) 0.640(5) 0.4957(15) 0.022(6) Uani 0.42 1 d D U P B -1
C14B C 0.5124(8) 0.5326(15) 0.4933(6) 0.0209(13) Uiso 0.42 1 d D U P B -1
C15B C 0.3806(8) 0.4883(14) 0.5098(7) 0.030(2) Uani 0.42 1 d D U P B -1
C16B C 0.4333(12) 0.784(3) 0.5488(12) 0.034(5) Uani 0.42 1 d D U P B -1
C17B C 0.3097(16) 0.948(3) 0.5236(13) 0.021(4) Uani 0.42 1 d D U P B -1
C18B C 0.4512(19) 1.046(3) 0.4928(17) 0.029(6) Uani 0.42 1 d D U P B -1
C19B C 0.3846(10) 0.7694(17) 0.3955(9) 0.023(3) Uani 0.42 1 d . U P B -1
K1 K 0.37299(5) 0.93678(10) 1.07311(5) 0.02164(18) Uani 1 1 d . . . . .
O1 O 0.31858(18) 0.6770(3) 1.00031(15) 0.0199(6) Uani 1 1 d . . . . .
O2 O 0.21797(17) 0.9127(3) 1.03595(15) 0.0202(6) Uani 1 1 d . . . . .
O3 O 0.27540(19) 1.1825(3) 1.09201(15) 0.0209(6) Uani 1 1 d . . . . .
O4 O 0.43461(19) 1.2328(3) 1.06770(16) 0.0229(6) Uani 1 1 d . . . . .
O5 O 0.53144(19) 0.9752(4) 1.06230(18) 0.0273(7) Uani 1 1 d . . . . .
O6 O 0.4653(2) 0.6872(3) 1.03812(17) 0.0241(7) Uani 1 1 d . . . . .
C1 C 0.3688(3) 0.6022(5) 0.9587(2) 0.0194(8) Uani 1 1 d . . . . .
C2 C 0.3444(3) 0.5184(5) 0.9021(2) 0.0238(9) Uani 1 1 d . . . . .
H2 H 0.289822 0.512017 0.888943 0.029 Uiso 1 1 calc R U . . .
C3 C 0.4008(3) 0.4433(5) 0.8644(2) 0.0309(11) Uani 1 1 d . . . . .
H3 H 0.384473 0.384640 0.825678 0.037 Uiso 1 1 calc R U . . .
C4 C 0.4798(3) 0.4540(6) 0.8831(2) 0.0337(11) Uani 1 1 d . . . . .
H4 H 0.517880 0.403821 0.856971 0.040 Uiso 1 1 calc R U . . .
C5 C 0.5041(3) 0.5377(6) 0.9399(2) 0.0295(10) Uani 1 1 d . . . . .
H5 H 0.558805 0.545785 0.952174 0.035 Uiso 1 1 calc R U . . .
C6 C 0.4492(3) 0.6093(5) 0.9788(2) 0.0226(8) Uani 1 1 d . . . . .
C7 C 0.2362(3) 0.6777(5) 0.9791(2) 0.0215(9) Uani 1 1 d . . . . .
H7A H 0.216473 0.571854 0.973694 0.026 Uiso 1 1 calc R U . . .
H7B H 0.228554 0.730978 0.934960 0.026 Uiso 1 1 calc R U . . .
C8 C 0.1922(3) 0.7588(5) 1.0325(2) 0.0229(8) Uani 1 1 d . . . . .
H8A H 0.134673 0.754897 1.021269 0.028 Uiso 1 1 calc R U . . .
H8B H 0.202293 0.708432 1.077070 0.028 Uiso 1 1 calc R U . . .
C9 C 0.1703(3) 1.0051(5) 1.0772(2) 0.0243(9) Uani 1 1 d . . . . .
H9A H 0.177706 0.974811 1.125512 0.029 Uiso 1 1 calc R U . . .
H9B H 0.113724 0.992498 1.063385 0.029 Uiso 1 1 calc R U . . .
C10 C 0.1948(3) 1.1670(5) 1.0682(2) 0.0229(8) Uani 1 1 d . . . . .
H10A H 0.189289 1.195720 1.019675 0.028 Uiso 1 1 calc R U . . .
H10B H 0.160756 1.235278 1.094326 0.028 Uiso 1 1 calc R U . . .
C11 C 0.3051(3) 1.3304(5) 1.0785(2) 0.0233(9) Uani 1 1 d . . . . .
H11A H 0.273080 1.408327 1.101217 0.028 Uiso 1 1 calc R U . . .
H11B H 0.301766 1.350373 1.029020 0.028 Uiso 1 1 calc R U . . .
C12 C 0.3895(3) 1.3394(5) 1.1046(2) 0.0231(9) Uani 1 1 d . . . . .
H12A H 0.410159 1.443959 1.098324 0.028 Uiso 1 1 calc R U . . .
H12B H 0.393215 1.314845 1.153686 0.028 Uiso 1 1 calc R U . . .
C13 C 0.5159(3) 1.2383(5) 1.0881(3) 0.0299(10) Uani 1 1 d . . . . .
H13A H 0.522944 1.214227 1.137056 0.036 Uiso 1 1 calc R U . . .
H13B H 0.537215 1.341789 1.080340 0.036 Uiso 1 1 calc R U . . .
C14 C 0.5589(3) 1.1233(5) 1.0469(3) 0.0299(10) Uani 1 1 d . . . . .
H14A H 0.549399 1.144455 0.997838 0.036 Uiso 1 1 calc R U . . .
H14B H 0.616478 1.130217 1.057579 0.036 Uiso 1 1 calc R U . . .
C15 C 0.5771(3) 0.8569(6) 1.0356(3) 0.0295(9) Uani 1 1 d . . . . .
H15A H 0.633438 0.869455 1.050207 0.035 Uiso 1 1 calc R U . . .
H15B H 0.572748 0.858003 0.985355 0.035 Uiso 1 1 calc R U . . .
C16 C 0.5455(3) 0.7102(6) 1.0623(3) 0.0289(10) Uani 1 1 d . . . . .
H16A H 0.578581 0.624236 1.047522 0.035 Uiso 1 1 calc R U . . .
H16B H 0.547978 0.712464 1.112639 0.035 Uiso 1 1 calc R U . . .
K2 K 0.40719(5) 0.56739(10) 0.70242(5) 0.02256(18) Uani 1 1 d . . . . .
O7 O 0.3139(2) 0.8163(3) 0.73550(17) 0.0240(7) Uani 1 1 d . . . . .
O8 O 0.24915(19) 0.5262(4) 0.71134(17) 0.0266(7) Uani 1 1 d . . . . .
O9 O 0.34552(19) 0.2705(3) 0.70570(15) 0.0224(6) Uani 1 1 d . . . . .
O10 O 0.50509(19) 0.3219(3) 0.68423(15) 0.0198(6) Uani 1 1 d D . . . .
O11 O 0.56186(17) 0.5915(3) 0.74169(15) 0.0205(6) Uani 1 1 d . . . . .
O12 O 0.46017(18) 0.8292(3) 0.77504(15) 0.0202(6) Uani 1 1 d . . . . .
C17 C 0.3291(3) 0.8940(5) 0.7955(2) 0.0197(8) Uani 1 1 d . . . . .
C18 C 0.2730(3) 0.9650(5) 0.8341(2) 0.0270(9) Uani 1 1 d . . . . .
H18 H 0.218404 0.956869 0.821459 0.032 Uiso 1 1 calc R U . . .
C19 C 0.2973(3) 1.0480(5) 0.8912(2) 0.0324(11) Uani 1 1 d . . . . .
H19 H 0.258847 1.096519 0.917550 0.039 Uiso 1 1 calc R U . . .
C20 C 0.3753(3) 1.0609(5) 0.9102(2) 0.0292(10) Uani 1 1 d . . . . .
H20 H 0.391076 1.120122 0.948851 0.035 Uiso 1 1 calc R U . . .
C21 C 0.4320(3) 0.9872(5) 0.8729(2) 0.0243(9) Uani 1 1 d . . . . .
H21 H 0.486377 0.994431 0.886693 0.029 Uiso 1 1 calc R U . . .
C22 C 0.4093(3) 0.9037(5) 0.8159(2) 0.0190(8) Uani 1 1 d . . . . .
C23 C 0.2335(3) 0.7927(5) 0.7112(3) 0.0264(9) Uani 1 1 d . . . . .
H23A H 0.231145 0.790911 0.660945 0.032 Uiso 1 1 calc R U . . .
H23B H 0.200412 0.878662 0.726074 0.032 Uiso 1 1 calc R U . . .
C24 C 0.2015(3) 0.6478(6) 0.7371(3) 0.0294(9) Uani 1 1 d . . . . .
H24A H 0.204215 0.647256 0.787398 0.035 Uiso 1 1 calc R U . . .
H24B H 0.145633 0.635008 0.721213 0.035 Uiso 1 1 calc R U . . .
C25 C 0.2199(3) 0.3791(5) 0.7250(3) 0.0313(10) Uani 1 1 d . . . . .
H25A H 0.162700 0.373756 0.712470 0.038 Uiso 1 1 calc R U . . .
H25B H 0.227365 0.355808 0.774021 0.038 Uiso 1 1 calc R U . . .
C26 C 0.2640(3) 0.2671(5) 0.6844(3) 0.0274(9) Uani 1 1 d . . . . .
H26A H 0.242365 0.163371 0.690935 0.033 Uiso 1 1 calc R U . . .
H26B H 0.257950 0.292924 0.635525 0.033 Uiso 1 1 calc R U . . .
C27 C 0.3913(3) 0.1659(5) 0.6687(2) 0.0248(9) Uani 1 1 d . . . . .
H27A H 0.388395 0.192611 0.619807 0.030 Uiso 1 1 calc R U . . .
H27B H 0.370458 0.061133 0.673762 0.030 Uiso 1 1 calc R U . . .
C28 C 0.4749(3) 0.1732(5) 0.6955(2) 0.0241(9) Uani 1 1 d . . . . .
H28A H 0.477436 0.150125 0.744732 0.029 Uiso 1 1 calc R U . . .
H28B H 0.507065 0.096649 0.672189 0.029 Uiso 1 1 calc R U . . .
C29 C 0.5845(3) 0.3377(5) 0.7085(2) 0.0231(8) Uani 1 1 d . . . . .
H29A H 0.619027 0.269996 0.682504 0.035 Uiso 1 1 calc R U . . .
H29B H 0.589516 0.308127 0.756961 0.035 Uiso 1 1 calc R U . . .
C30 C 0.6094(3) 0.5006(5) 0.7003(2) 0.0237(9) Uani 1 1 d . . . . .
H30A H 0.665921 0.512777 0.714356 0.028 Uiso 1 1 calc R U . . .
H30B H 0.602167 0.532160 0.652159 0.028 Uiso 1 1 calc R U . . .
C31 C 0.5871(3) 0.7468(5) 0.7444(2) 0.0219(8) Uani 1 1 d . . . . .
H31A H 0.577327 0.795873 0.699595 0.026 Uiso 1 1 calc R U . . .
H31B H 0.644503 0.751959 0.756250 0.026 Uiso 1 1 calc R U . . .
C32 C 0.5420(3) 0.8276(5) 0.7969(2) 0.0212(8) Uani 1 1 d . . . . .
H32A H 0.548820 0.774334 0.841117 0.025 Uiso 1 1 calc R U . . .
H32B H 0.561815 0.933366 0.802645 0.025 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 Mo2 3.0944(16) . ?
Mo1 Fe2 2.8199(15) . ?
Mo1 Fe3 2.9299(15) . ?
Mo1 Fe4 2.9432(19) . ?
Mo1 C1A 1.942(8) . ?
Mo1 C2A 1.950(8) . ?
Mo1 C3A 1.927(19) . ?
Mo1 C7A 2.503(9) . ?
Mo1 C19A 2.087(8) . ?
Mo2 Fe1 2.8668(16) . ?
Mo2 Fe2 2.942(2) . ?
Mo2 Fe3 2.8614(18) . ?
Mo2 C4A 1.945(17) . ?
Mo2 C5A 1.989(16) . ?
Mo2 C6A 1.951(12) . ?
Mo2 C8A 2.374(9) . ?
Mo2 C9A 2.610(8) . ?
Mo2 C19A 2.108(11) . ?
Fe1 Fe2 2.6310(17) . ?
Fe1 Fe3 2.7282(18) . ?
Fe1 Fe4 2.555(3) . ?
Fe1 C9A 1.872(7) . ?
Fe1 C12A 1.773(7) . ?
Fe1 C13A 1.827(14) . ?
Fe1 C19A 1.970(8) . ?
Fe2 Fe4 2.661(3) . ?
Fe2 C7A 1.852(7) . ?
Fe2 C10A 1.777(10) . ?
Fe2 C11A 1.784(12) . ?
Fe2 C19A 1.903(8) . ?
Fe3 Fe4 2.620(3) . ?
Fe3 C8A 1.914(8) . ?
Fe3 C14A 1.765(14) . ?
Fe3 C15A 1.773(8) . ?
Fe3 C19A 1.899(8) . ?
Fe4 C16A 1.828(18) . ?
Fe4 C17A 1.764(16) . ?
Fe4 C18A 1.783(18) . ?
Fe4 C19A 1.933(11) . ?
O1A C1A 1.160(9) . ?
O2A C2A 1.142(9) . ?
O3A C3A 1.149(14) . ?
O4A C4A 1.160(14) . ?
O5A C5A 1.160(13) . ?
O6A C6A 1.152(13) . ?
O7A C7A 1.146(9) . ?
O8A C8A 1.141(10) . ?
O9A C9A 1.160(10) . ?
O10A C10A 1.155(12) . ?
O11A C11A 1.136(12) . ?
O12A C12A 1.154(8) . ?
O13A C13A 1.148(14) . ?
O14A C14A 1.141(13) . ?
O15A C15A 1.141(9) . ?
O15A K1 3.259(8) . ?
O16A C16A 1.155(14) . ?
O16A K1 2.901(16) . ?
O17A C17A 1.157(13) . ?
O18A C18A 1.136(15) . ?
Mo3 Mo4 3.055(3) . ?
Mo3 Fe6 2.802(3) . ?
Mo3 Fe7 2.910(2) . ?
Mo3 Fe8 2.936(3) . ?
Mo3 C1B 1.978(15) . ?
Mo3 C2B 1.78(2) . ?
Mo3 C3B 1.934(12) . ?
Mo3 C7B 2.579(15) . ?
Mo3 C19B 2.131(17) . ?
Mo4 Fe5 2.879(3) . ?
Mo4 Fe6 2.900(4) . ?
Mo4 Fe7 2.860(3) . ?
Mo4 C4B 1.99(3) . ?
Mo4 C5B 1.90(2) . ?
Mo4 C6B 1.89(2) . ?
Mo4 C8B 2.473(16) . ?
Mo4 C19B 2.132(17) . ?
Fe5 Fe6 2.648(3) . ?
Fe5 Fe7 2.746(3) . ?
Fe5 Fe8 2.547(4) . ?
Fe5 C9B 1.856(12) . ?
Fe5 C12B 1.779(12) . ?
Fe5 C13B 1.80(3) . ?
Fe5 C19B 1.921(17) . ?
Fe6 Fe8 2.663(4) . ?
Fe6 C7B 1.810(13) . ?
Fe6 C10B 1.76(2) . ?
Fe6 C11B 1.783(19) . ?
Fe6 C19B 1.845(15) . ?
Fe7 Fe8 2.623(4) . ?
Fe7 C8B 1.893(15) . ?
Fe7 C14B 1.721(13) . ?
Fe7 C15B 1.783(11) . ?
Fe7 C19B 1.950(15) . ?
Fe8 C16B 1.81(2) . ?
Fe8 C17B 1.80(3) . ?
Fe8 C18B 1.75(3) . ?
Fe8 C19B 1.878(18) . ?
O1B C1B 1.143(15) . ?
O2B C2B 1.195(18) . ?
O3B C3B 1.161(13) . ?
O4B C4B 1.141(18) . ?
O5B C5B 1.163(17) . ?
O6B C6B 1.162(17) . ?
O7B C7B 1.176(15) . ?
O8B C8B 1.130(15) . ?
O9B C9B 1.162(14) . ?
O10B C10B 1.159(17) . ?
O11B C11B 1.147(16) . ?
O12B C12B 1.151(13) . ?
O13B C13B 1.144(19) . ?
O14B C14B 1.127(14) . ?
O15B C15B 1.132(13) . ?
O15B K2 3.337(13) . ?
O16B C16B 1.164(18) . ?
O16B K2 2.70(2) . ?
O17B C17B 1.136(18) . ?
O18B C18B 1.168(17) . ?
K1 O1 2.823(3) . ?
K1 O2 2.702(3) . ?
K1 O3 2.749(3) . ?
K1 O4 2.800(3) . ?
K1 O5 2.721(3) . ?
K1 O6 2.791(3) . ?
O1 C1 1.373(5) . ?
O1 C7 1.439(5) . ?
O2 C8 1.419(5) . ?
O2 C9 1.423(5) . ?
O3 C10 1.430(6) . ?
O3 C11 1.419(5) . ?
O4 C12 1.426(5) . ?
O4 C13 1.418(6) . ?
O5 C14 1.416(6) . ?
O5 C15 1.408(6) . ?
O6 C6 1.371(5) . ?
O6 C16 1.434(6) . ?
C1 C2 1.384(6) . ?
C1 C6 1.401(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.400(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.375(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.385(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.380(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.495(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.491(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.500(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.501(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.497(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
K2 O7 2.787(3) . ?
K2 O8 2.713(3) . ?
K2 O9 2.805(3) . ?
K2 O10 2.748(3) . ?
K2 O11 2.706(3) . ?
K2 O12 2.829(3) . ?
O7 C17 1.378(5) . ?
O7 C23 1.438(6) . ?
O8 C24 1.441(6) . ?
O8 C25 1.411(6) . ?
O9 C26 1.426(6) . ?
O9 C27 1.421(5) . ?
O10 C28 1.420(5) . ?
O10 C29 1.414(6) . ?
O11 C30 1.416(5) . ?
O11 C31 1.427(5) . ?
O12 C22 1.370(5) . ?
O12 C32 1.434(5) . ?
C17 C18 1.389(6) . ?
C17 C22 1.402(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.387(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.363(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.392(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.381(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.479(7) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.487(7) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.490(7) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.499(6) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.490(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 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
Fe2 Mo1 Mo2 59.45(4) . . ?
Fe2 Mo1 Fe3 82.56(4) . . ?
Fe2 Mo1 Fe4 54.94(7) . . ?
Fe3 Mo1 Mo2 56.64(4) . . ?
Fe3 Mo1 Fe4 52.98(7) . . ?
Fe4 Mo1 Mo2 83.64(7) . . ?
C1A Mo1 Mo2 109.0(3) . . ?
C1A Mo1 Fe2 165.5(3) . . ?
C1A Mo1 Fe3 83.5(3) . . ?
C1A Mo1 Fe4 118.1(2) . . ?
C1A Mo1 C2A 86.3(4) . . ?
C1A Mo1 C7A 152.7(3) . . ?
C1A Mo1 C19A 123.3(4) . . ?
C2A Mo1 Mo2 164.0(2) . . ?
C2A Mo1 Fe2 106.2(2) . . ?
C2A Mo1 Fe3 132.7(2) . . ?
C2A Mo1 Fe4 93.6(2) . . ?
C2A Mo1 C7A 81.7(3) . . ?
C2A Mo1 C19A 132.2(4) . . ?
C3A Mo1 Mo2 89.0(8) . . ?
C3A Mo1 Fe2 103.9(7) . . ?
C3A Mo1 Fe3 136.2(8) . . ?
C3A Mo1 Fe4 158.3(7) . . ?
C3A Mo1 C1A 83.7(8) . . ?
C3A Mo1 C2A 87.8(9) . . ?
C3A Mo1 C7A 71.5(8) . . ?
C3A Mo1 C19A 128.1(8) . . ?
C7A Mo1 Mo2 82.3(2) . . ?
C7A Mo1 Fe2 40.17(17) . . ?
C7A Mo1 Fe3 122.39(17) . . ?
C7A Mo1 Fe4 87.24(18) . . ?
C19A Mo1 Mo2 42.7(3) . . ?
C19A Mo1 Fe2 42.4(2) . . ?
C19A Mo1 Fe3 40.2(2) . . ?
C19A Mo1 Fe4 40.9(3) . . ?
C19A Mo1 C7A 82.2(3) . . ?
Fe1 Mo2 Mo1 85.52(5) . . ?
Fe1 Mo2 Fe2 53.84(4) . . ?
Fe2 Mo2 Mo1 55.63(4) . . ?
Fe3 Mo2 Mo1 58.78(4) . . ?
Fe3 Mo2 Fe1 56.88(4) . . ?
Fe3 Mo2 Fe2 81.65(5) . . ?
C4A Mo2 Mo1 74.4(6) . . ?
C4A Mo2 Fe1 157.3(6) . . ?
C4A Mo2 Fe2 118.4(6) . . ?
C4A Mo2 Fe3 102.6(6) . . ?
C4A Mo2 C5A 87.3(8) . . ?
C4A Mo2 C6A 83.2(7) . . ?
C4A Mo2 C8A 78.2(6) . . ?
C4A Mo2 C9A 158.0(6) . . ?
C4A Mo2 C19A 115.4(6) . . ?
C5A Mo2 Mo1 156.2(5) . . ?
C5A Mo2 Fe1 108.8(6) . . ?
C5A Mo2 Fe2 148.1(5) . . ?
C5A Mo2 Fe3 112.6(5) . . ?
C5A Mo2 C8A 78.3(5) . . ?
C5A Mo2 C9A 71.0(6) . . ?
C5A Mo2 C19A 146.7(6) . . ?
C6A Mo2 Mo1 108.2(4) . . ?
C6A Mo2 Fe1 113.6(4) . . ?
C6A Mo2 Fe2 81.0(4) . . ?
C6A Mo2 Fe3 162.4(4) . . ?
C6A Mo2 C5A 84.0(6) . . ?
C6A Mo2 C8A 154.8(4) . . ?
C6A Mo2 C9A 98.0(4) . . ?
C6A Mo2 C19A 120.9(4) . . ?
C8A Mo2 Mo1 83.1(2) . . ?
C8A Mo2 Fe1 89.2(2) . . ?
C8A Mo2 Fe2 122.89(19) . . ?
C8A Mo2 Fe3 41.59(19) . . ?
C8A Mo2 C9A 93.1(3) . . ?
C9A Mo2 Mo1 125.14(17) . . ?
C9A Mo2 Fe1 39.63(16) . . ?
C9A Mo2 Fe2 83.37(18) . . ?
C9A Mo2 Fe3 82.84(17) . . ?
C19A Mo2 Mo1 42.2(2) . . ?
C19A Mo2 Fe1 43.4(2) . . ?
C19A Mo2 Fe2 40.2(2) . . ?
C19A Mo2 Fe3 41.6(2) . . ?
C19A Mo2 C8A 82.7(3) . . ?
C19A Mo2 C9A 83.0(3) . . ?
Fe2 Fe1 Mo2 64.54(5) . . ?
Fe2 Fe1 Fe3 90.13(6) . . ?
Fe3 Fe1 Mo2 61.46(5) . . ?
Fe4 Fe1 Mo2 95.78(7) . . ?
Fe4 Fe1 Fe2 61.72(8) . . ?
Fe4 Fe1 Fe3 59.35(7) . . ?
C9A Fe1 Mo2 62.8(3) . . ?
C9A Fe1 Fe2 109.4(3) . . ?
C9A Fe1 Fe3 102.4(2) . . ?
C9A Fe1 Fe4 157.8(3) . . ?
C9A Fe1 C19A 110.0(4) . . ?
C12A Fe1 Mo2 116.3(2) . . ?
C12A Fe1 Fe2 73.9(2) . . ?
C12A Fe1 Fe3 162.0(3) . . ?
C12A Fe1 Fe4 104.6(3) . . ?
C12A Fe1 C9A 91.0(4) . . ?
C12A Fe1 C13A 94.0(6) . . ?
C12A Fe1 C19A 119.9(3) . . ?
C13A Fe1 Mo2 138.2(5) . . ?
C13A Fe1 Fe2 156.6(5) . . ?
C13A Fe1 Fe3 97.9(5) . . ?
C13A Fe1 Fe4 103.9(5) . . ?
C13A Fe1 C9A 90.4(6) . . ?
C13A Fe1 C19A 138.9(6) . . ?
C19A Fe1 Mo2 47.3(3) . . ?
C19A Fe1 Fe2 46.1(2) . . ?
C19A Fe1 Fe3 44.1(2) . . ?
C19A Fe1 Fe4 48.5(3) . . ?
Mo1 Fe2 Mo2 64.92(4) . . ?
Fe1 Fe2 Mo1 95.93(5) . . ?
Fe1 Fe2 Mo2 61.62(4) . . ?
Fe1 Fe2 Fe4 57.73(8) . . ?
Fe4 Fe2 Mo1 64.89(5) . . ?
Fe4 Fe2 Mo2 91.78(8) . . ?
C7A Fe2 Mo1 60.7(3) . . ?
C7A Fe2 Mo2 98.9(3) . . ?
C7A Fe2 Fe1 155.5(3) . . ?
C7A Fe2 Fe4 112.1(3) . . ?
C7A Fe2 C19A 107.7(4) . . ?
C10A Fe2 Mo1 142.0(3) . . ?
C10A Fe2 Mo2 89.0(3) . . ?
C10A Fe2 Fe1 94.8(3) . . ?
C10A Fe2 Fe4 147.5(3) . . ?
C10A Fe2 C7A 99.9(4) . . ?
C10A Fe2 C11A 95.8(5) . . ?
C10A Fe2 C19A 129.1(4) . . ?
C11A Fe2 Mo1 117.4(3) . . ?
C11A Fe2 Mo2 163.0(3) . . ?
C11A Fe2 Fe1 101.6(3) . . ?
C11A Fe2 Fe4 75.5(3) . . ?
C11A Fe2 C7A 96.3(4) . . ?
C11A Fe2 C19A 121.9(4) . . ?
C19A Fe2 Mo1 47.7(2) . . ?
C19A Fe2 Mo2 45.6(3) . . ?
C19A Fe2 Fe1 48.3(2) . . ?
C19A Fe2 Fe4 46.5(3) . . ?
Mo2 Fe3 Mo1 64.58(4) . . ?
Fe1 Fe3 Mo1 91.36(5) . . ?
Fe1 Fe3 Mo2 61.66(4) . . ?
Fe4 Fe3 Mo1 63.77(6) . . ?
Fe4 Fe3 Mo2 94.48(8) . . ?
Fe4 Fe3 Fe1 57.02(7) . . ?
C8A Fe3 Mo1 96.2(3) . . ?
C8A Fe3 Mo2 55.4(3) . . ?
C8A Fe3 Fe1 104.2(3) . . ?
C8A Fe3 Fe4 149.7(3) . . ?
C14A Fe3 Mo1 88.6(6) . . ?
C14A Fe3 Mo2 131.9(7) . . ?
C14A Fe3 Fe1 163.8(7) . . ?
C14A Fe3 Fe4 109.0(6) . . ?
C14A Fe3 C8A 91.9(7) . . ?
C14A Fe3 C15A 93.6(7) . . ?
C14A Fe3 C19A 132.4(6) . . ?
C15A Fe3 Mo1 170.3(3) . . ?
C15A Fe3 Mo2 119.6(3) . . ?
C15A Fe3 Fe1 83.9(2) . . ?
C15A Fe3 Fe4 106.7(3) . . ?
C15A Fe3 C8A 93.2(4) . . ?
C15A Fe3 C19A 129.9(3) . . ?
C19A Fe3 Mo1 45.2(2) . . ?
C19A Fe3 Mo2 47.5(3) . . ?
C19A Fe3 Fe1 46.2(2) . . ?
C19A Fe3 Fe4 47.4(3) . . ?
C19A Fe3 C8A 102.3(4) . . ?
Fe1 Fe4 Mo1 94.65(9) . . ?
Fe1 Fe4 Fe2 60.55(8) . . ?
Fe1 Fe4 Fe3 63.63(8) . . ?
Fe2 Fe4 Mo1 60.17(6) . . ?
Fe3 Fe4 Mo1 63.25(6) . . ?
Fe3 Fe4 Fe2 91.88(9) . . ?
C16A Fe4 Mo1 100.2(6) . . ?
C16A Fe4 Fe1 115.1(5) . . ?
C16A Fe4 Fe2 157.7(6) . . ?
C16A Fe4 Fe3 68.3(6) . . ?
C16A Fe4 C19A 113.5(6) . . ?
C17A Fe4 Mo1 162.7(5) . . ?
C17A Fe4 Fe1 78.1(5) . . ?
C17A Fe4 Fe2 102.9(5) . . ?
C17A Fe4 Fe3 124.7(5) . . ?
C17A Fe4 C16A 97.1(7) . . ?
C17A Fe4 C18A 97.9(11) . . ?
C17A Fe4 C19A 126.6(5) . . ?
C18A Fe4 Mo1 83.5(10) . . ?
C18A Fe4 Fe1 160.0(9) . . ?
C18A Fe4 Fe2 102.1(10) . . ?
C18A Fe4 Fe3 130.9(9) . . ?
C18A Fe4 C16A 84.8(11) . . ?
C18A Fe4 C19A 126.4(11) . . ?
C19A Fe4 Mo1 45.0(2) . . ?
C19A Fe4 Fe1 49.7(3) . . ?
C19A Fe4 Fe2 45.6(2) . . ?
C19A Fe4 Fe3 46.3(3) . . ?
C15A O15A K1 111.0(6) . . ?
C16A O16A K1 133.5(12) . . ?
O1A C1A Mo1 173.4(8) . . ?
O2A C2A Mo1 175.8(6) . . ?
O3A C3A Mo1 174(2) . . ?
O4A C4A Mo2 171.2(19) . . ?
O5A C5A Mo2 174.5(18) . . ?
O6A C6A Mo2 174.1(13) . . ?
Fe2 C7A Mo1 79.2(3) . . ?
O7A C7A Mo1 128.5(6) . . ?
O7A C7A Fe2 152.2(8) . . ?
Fe3 C8A Mo2 83.0(3) . . ?
O8A C8A Mo2 132.5(7) . . ?
O8A C8A Fe3 144.4(8) . . ?
Fe1 C9A Mo2 77.6(3) . . ?
O9A C9A Mo2 127.0(6) . . ?
O9A C9A Fe1 155.3(7) . . ?
O10A C10A Fe2 168.8(9) . . ?
O11A C11A Fe2 173.5(9) . . ?
O12A C12A Fe1 172.2(6) . . ?
O13A C13A Fe1 173.7(15) . . ?
O14A C14A Fe3 174.6(16) . . ?
O15A C15A Fe3 173.8(8) . . ?
O16A C16A Fe4 163.2(16) . . ?
O17A C17A Fe4 173.9(13) . . ?
O18A C18A Fe4 170(3) . . ?
Mo1 C19A Mo2 95.1(4) . . ?
Fe1 C19A Mo1 173.9(6) . . ?
Fe1 C19A Mo2 89.3(4) . . ?
Fe2 C19A Mo1 89.8(3) . . ?
Fe2 C19A Mo2 94.2(4) . . ?
Fe2 C19A Fe1 85.6(3) . . ?
Fe2 C19A Fe4 87.8(4) . . ?
Fe3 C19A Mo1 94.5(4) . . ?
Fe3 C19A Mo2 91.0(4) . . ?
Fe3 C19A Fe1 89.7(3) . . ?
Fe3 C19A Fe2 172.9(6) . . ?
Fe3 C19A Fe4 86.3(4) . . ?
Fe4 C19A Mo1 94.1(4) . . ?
Fe4 C19A Mo2 170.6(4) . . ?
Fe4 C19A Fe1 81.8(4) . . ?
Fe6 Mo3 Mo4 59.15(8) . . ?
Fe6 Mo3 Fe7 83.23(7) . . ?
Fe6 Mo3 Fe8 55.25(10) . . ?
Fe7 Mo3 Mo4 57.24(7) . . ?
Fe7 Mo3 Fe8 53.32(10) . . ?
Fe8 Mo3 Mo4 83.80(9) . . ?
C1B Mo3 Mo4 166.2(5) . . ?
C1B Mo3 Fe6 107.6(5) . . ?
C1B Mo3 Fe7 128.6(5) . . ?
C1B Mo3 Fe8 91.2(4) . . ?
C1B Mo3 C7B 85.3(7) . . ?
C1B Mo3 C19B 129.0(6) . . ?
C2B Mo3 Mo4 91.7(10) . . ?
C2B Mo3 Fe6 105.2(10) . . ?
C2B Mo3 Fe7 138.3(11) . . ?
C2B Mo3 Fe8 159.2(10) . . ?
C2B Mo3 C1B 88.4(11) . . ?
C2B Mo3 C3B 82.4(11) . . ?
C2B Mo3 C7B 72.9(11) . . ?
C2B Mo3 C19B 131.4(11) . . ?
C3B Mo3 Mo4 111.6(5) . . ?
C3B Mo3 Fe6 167.6(4) . . ?
C3B Mo3 Fe7 84.6(4) . . ?
C3B Mo3 Fe8 118.1(4) . . ?
C3B Mo3 C1B 82.0(7) . . ?
C3B Mo3 C7B 152.5(5) . . ?
C3B Mo3 C19B 126.6(6) . . ?
C7B Mo3 Mo4 81.5(4) . . ?
C7B Mo3 Fe6 39.0(3) . . ?
C7B Mo3 Fe7 122.0(3) . . ?
C7B Mo3 Fe8 86.3(3) . . ?
C19B Mo3 Mo4 44.2(5) . . ?
C19B Mo3 Fe6 41.2(4) . . ?
C19B Mo3 Fe7 42.1(4) . . ?
C19B Mo3 Fe8 39.7(5) . . ?
C19B Mo3 C7B 80.0(5) . . ?
Fe5 Mo4 Mo3 86.04(9) . . ?
Fe5 Mo4 Fe6 54.55(7) . . ?
Fe6 Mo4 Mo3 56.07(7) . . ?
Fe7 Mo4 Mo3 58.82(7) . . ?
Fe7 Mo4 Fe5 57.18(7) . . ?
Fe7 Mo4 Fe6 82.41(10) . . ?
C4B Mo4 Mo3 156.1(11) . . ?
C4B Mo4 Fe5 108.0(12) . . ?
C4B Mo4 Fe6 147.8(11) . . ?
C4B Mo4 Fe7 112.1(12) . . ?
C4B Mo4 C8B 78.7(12) . . ?
C4B Mo4 C19B 145.5(13) . . ?
C5B Mo4 Mo3 72.9(8) . . ?
C5B Mo4 Fe5 156.9(8) . . ?
C5B Mo4 Fe6 116.5(8) . . ?
C5B Mo4 Fe7 102.5(8) . . ?
C5B Mo4 C4B 89.2(14) . . ?
C5B Mo4 C8B 79.4(9) . . ?
C5B Mo4 C19B 116.4(9) . . ?
C6B Mo4 Mo3 96.6(7) . . ?
C6B Mo4 Fe5 114.3(7) . . ?
C6B Mo4 Fe6 73.4(7) . . ?
C6B Mo4 Fe7 152.8(7) . . ?
C6B Mo4 C4B 95.0(14) . . ?
C6B Mo4 C5B 78.2(10) . . ?
C6B Mo4 C8B 156.9(8) . . ?
C6B Mo4 C19B 111.9(8) . . ?
C8B Mo4 Mo3 82.5(3) . . ?
C8B Mo4 Fe5 88.8(4) . . ?
C8B Mo4 Fe6 122.8(3) . . ?
C8B Mo4 Fe7 40.8(3) . . ?
C19B Mo4 Mo3 44.2(5) . . ?
C19B Mo4 Fe5 41.9(5) . . ?
C19B Mo4 Fe6 39.4(4) . . ?
C19B Mo4 Fe7 43.0(4) . . ?
C19B Mo4 C8B 83.5(5) . . ?
Fe6 Fe5 Mo4 63.12(9) . . ?
Fe6 Fe5 Fe7 89.37(8) . . ?
Fe7 Fe5 Mo4 61.07(8) . . ?
Fe8 Fe5 Mo4 94.86(10) . . ?
Fe8 Fe5 Fe6 61.64(11) . . ?
Fe8 Fe5 Fe7 59.26(10) . . ?
C9B Fe5 Mo4 64.2(4) . . ?
C9B Fe5 Fe6 109.9(5) . . ?
C9B Fe5 Fe7 102.4(4) . . ?
C9B Fe5 Fe8 158.1(4) . . ?
C9B Fe5 C19B 111.9(7) . . ?
C12B Fe5 Mo4 116.8(4) . . ?
C12B Fe5 Fe6 74.2(4) . . ?
C12B Fe5 Fe7 161.1(4) . . ?
C12B Fe5 Fe8 103.7(5) . . ?
C12B Fe5 C9B 92.2(6) . . ?
C12B Fe5 C13B 92.8(12) . . ?
C12B Fe5 C19B 117.9(6) . . ?
C13B Fe5 Mo4 139.0(13) . . ?
C13B Fe5 Fe6 157.5(13) . . ?
C13B Fe5 Fe7 99.5(11) . . ?
C13B Fe5 Fe8 105.4(13) . . ?
C13B Fe5 C9B 88.5(14) . . ?
C13B Fe5 C19B 141.0(12) . . ?
C19B Fe5 Mo4 47.8(5) . . ?
C19B Fe5 Fe6 44.2(4) . . ?
C19B Fe5 Fe7 45.2(4) . . ?
C19B Fe5 Fe8 47.2(5) . . ?
Mo3 Fe6 Mo4 64.78(8) . . ?
Fe5 Fe6 Mo3 95.97(8) . . ?
Fe5 Fe6 Mo4 62.32(8) . . ?
Fe5 Fe6 Fe8 57.32(10) . . ?
Fe8 Fe6 Mo3 64.93(8) . . ?
Fe8 Fe6 Mo4 91.93(11) . . ?
C7B Fe6 Mo3 63.8(5) . . ?
C7B Fe6 Mo4 100.9(5) . . ?
C7B Fe6 Fe5 158.8(5) . . ?
C7B Fe6 Fe8 114.1(6) . . ?
C7B Fe6 C19B 112.9(7) . . ?
C10B Fe6 Mo3 141.9(10) . . ?
C10B Fe6 Mo4 93.9(8) . . ?
C10B Fe6 Fe5 101.3(8) . . ?
C10B Fe6 Fe8 151.3(9) . . ?
C10B Fe6 C7B 92.3(10) . . ?
C10B Fe6 C11B 93.5(11) . . ?
C10B Fe6 C19B 135.5(9) . . ?
C11B Fe6 Mo3 116.3(6) . . ?
C11B Fe6 Mo4 162.7(6) . . ?
C11B Fe6 Fe5 100.9(6) . . ?
C11B Fe6 Fe8 74.3(6) . . ?
C11B Fe6 C7B 94.3(8) . . ?
C11B Fe6 C19B 118.9(8) . . ?
C19B Fe6 Mo3 49.5(5) . . ?
C19B Fe6 Mo4 47.2(5) . . ?
C19B Fe6 Fe5 46.5(5) . . ?
C19B Fe6 Fe8 44.8(5) . . ?
Mo4 Fe7 Mo3 63.95(7) . . ?
Fe5 Fe7 Mo3 91.43(7) . . ?
Fe5 Fe7 Mo4 61.75(7) . . ?
Fe8 Fe7 Mo3 63.85(8) . . ?
Fe8 Fe7 Mo4 93.67(10) . . ?
Fe8 Fe7 Fe5 56.59(10) . . ?
C8B Fe7 Mo3 97.4(4) . . ?
C8B Fe7 Mo4 58.6(5) . . ?
C8B Fe7 Fe5 106.6(5) . . ?
C8B Fe7 Fe8 152.0(5) . . ?
C8B Fe7 C19B 106.4(7) . . ?
C14B Fe7 Mo3 101.2(4) . . ?
C14B Fe7 Mo4 137.7(5) . . ?
C14B Fe7 Fe5 160.2(5) . . ?
C14B Fe7 Fe8 115.9(5) . . ?
C14B Fe7 C8B 87.0(7) . . ?
C14B Fe7 C15B 82.1(6) . . ?
C14B Fe7 C19B 146.1(7) . . ?
C15B Fe7 Mo3 169.5(4) . . ?
C15B Fe7 Mo4 120.0(5) . . ?
C15B Fe7 Fe5 82.9(4) . . ?
C15B Fe7 Fe8 105.7(4) . . ?
C15B Fe7 C8B 92.7(6) . . ?
C15B Fe7 C19B 126.9(6) . . ?
C19B Fe7 Mo3 47.1(5) . . ?
C19B Fe7 Mo4 48.2(5) . . ?
C19B Fe7 Fe5 44.4(5) . . ?
C19B Fe7 Fe8 45.6(5) . . ?
Fe5 Fe8 Mo3 94.99(13) . . ?
Fe5 Fe8 Fe6 61.04(11) . . ?
Fe5 Fe8 Fe7 64.15(11) . . ?
Fe6 Fe8 Mo3 59.83(9) . . ?
Fe7 Fe8 Mo3 62.83(9) . . ?
Fe7 Fe8 Fe6 91.74(14) . . ?
C16B Fe8 Mo3 106.5(7) . . ?
C16B Fe8 Fe5 106.8(7) . . ?
C16B Fe8 Fe6 158.2(8) . . ?
C16B Fe8 Fe7 66.5(8) . . ?
C16B Fe8 C19B 114.4(9) . . ?
C17B Fe8 Mo3 162.5(8) . . ?
C17B Fe8 Fe5 79.2(8) . . ?
C17B Fe8 Fe6 103.4(8) . . ?
C17B Fe8 Fe7 126.7(9) . . ?
C17B Fe8 C16B 91.0(11) . . ?
C17B Fe8 C19B 125.9(10) . . ?
C18B Fe8 Mo3 84.0(11) . . ?
C18B Fe8 Fe5 160.2(10) . . ?
C18B Fe8 Fe6 102.3(11) . . ?
C18B Fe8 Fe7 130.7(10) . . ?
C18B Fe8 C16B 92.3(12) . . ?
C18B Fe8 C17B 95.9(14) . . ?
C18B Fe8 C19B 127.6(12) . . ?
C19B Fe8 Mo3 46.4(5) . . ?
C19B Fe8 Fe5 48.6(5) . . ?
C19B Fe8 Fe6 43.8(5) . . ?
C19B Fe8 Fe7 47.9(5) . . ?
C15B O15B K2 109.5(11) . . ?
C16B O16B K2 134.8(18) . . ?
O1B C1B Mo3 171.8(15) . . ?
O2B C2B Mo3 176(3) . . ?
O3B C3B Mo3 170.6(15) . . ?
O4B C4B Mo4 175(3) . . ?
O5B C5B Mo4 167(3) . . ?
O6B C6B Mo4 165(2) . . ?
Fe6 C7B Mo3 77.2(5) . . ?
O7B C7B Mo3 125.5(11) . . ?
O7B C7B Fe6 156.9(14) . . ?
Fe7 C8B Mo4 80.7(5) . . ?
O8B C8B Mo4 128.9(12) . . ?
O8B C8B Fe7 150.3(14) . . ?
O9B C9B Fe5 155.1(11) . . ?
O10B C10B Fe6 175(2) . . ?
O11B C11B Fe6 173.8(16) . . ?
O12B C12B Fe5 170.2(11) . . ?
O13B C13B Fe5 178(3) . . ?
O14B C14B Fe7 163.2(13) . . ?
O15B C15B Fe7 173.7(13) . . ?
O16B C16B Fe8 165(2) . . ?
O17B C17B Fe8 176(3) . . ?
O18B C18B Fe8 168(3) . . ?
Mo3 C19B Mo4 91.6(7) . . ?
Fe5 C19B Mo3 177.7(9) . . ?
Fe5 C19B Mo4 90.4(6) . . ?
Fe5 C19B Fe7 90.4(6) . . ?
Fe6 C19B Mo3 89.3(6) . . ?
Fe6 C19B Mo4 93.3(7) . . ?
Fe6 C19B Fe5 89.3(7) . . ?
Fe6 C19B Fe7 177.8(10) . . ?
Fe6 C19B Fe8 91.3(7) . . ?
Fe7 C19B Mo3 90.9(7) . . ?
Fe7 C19B Mo4 88.8(6) . . ?
Fe8 C19B Mo3 94.0(7) . . ?
Fe8 C19B Mo4 172.8(9) . . ?
Fe8 C19B Fe5 84.2(7) . . ?
Fe8 C19B Fe7 86.5(7) . . ?
O16A K1 O15A 73.3(3) . . ?
O1 K1 O15A 145.99(14) . . ?
O1 K1 O16A 74.3(3) . . ?
O2 K1 O15A 119.54(14) . . ?
O2 K1 O16A 75.4(3) . . ?
O2 K1 O1 60.51(9) . . ?
O2 K1 O3 61.01(9) . . ?
O2 K1 O4 114.90(10) . . ?
O2 K1 O5 159.66(10) . . ?
O2 K1 O6 114.80(10) . . ?
O3 K1 O15A 73.95(14) . . ?
O3 K1 O16A 98.2(3) . . ?
O3 K1 O1 121.02(10) . . ?
O3 K1 O4 60.44(9) . . ?
O3 K1 O6 173.29(10) . . ?
O4 K1 O15A 66.37(14) . . ?
O4 K1 O16A 138.1(3) . . ?
O4 K1 O1 147.30(10) . . ?
O5 K1 O15A 78.23(14) . . ?
O5 K1 O16A 121.9(3) . . ?
O5 K1 O1 111.16(10) . . ?
O5 K1 O3 120.94(10) . . ?
O5 K1 O4 60.81(10) . . ?
O5 K1 O6 60.88(10) . . ?
O6 K1 O15A 112.64(14) . . ?
O6 K1 O16A 85.3(3) . . ?
O6 K1 O1 54.33(9) . . ?
O6 K1 O4 120.20(10) . . ?
C1 O1 K1 119.4(2) . . ?
C1 O1 C7 116.5(3) . . ?
C7 O1 K1 115.8(2) . . ?
C8 O2 K1 112.3(2) . . ?
C8 O2 C9 112.8(3) . . ?
C9 O2 K1 111.7(2) . . ?
C10 O3 K1 116.9(2) . . ?
C11 O3 K1 118.1(2) . . ?
C11 O3 C10 111.4(3) . . ?
C12 O4 K1 112.3(2) . . ?
C13 O4 K1 112.3(3) . . ?
C13 O4 C12 111.6(3) . . ?
C14 O5 K1 117.6(3) . . ?
C15 O5 K1 119.8(3) . . ?
C15 O5 C14 113.8(3) . . ?
C6 O6 K1 120.5(3) . . ?
C6 O6 C16 120.3(4) . . ?
C16 O6 K1 109.9(3) . . ?
O1 C1 C2 124.2(4) . . ?
O1 C1 C6 115.4(4) . . ?
C2 C1 C6 120.3(4) . . ?
C1 C2 H2 120.3 . . ?
C1 C2 C3 119.4(5) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.2(4) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.3(4) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.3(5) . . ?
C6 C5 H5 119.8 . . ?
O6 C6 C1 114.6(4) . . ?
O6 C6 C5 125.9(5) . . ?
C5 C6 C1 119.5(4) . . ?
O1 C7 H7A 110.2 . . ?
O1 C7 H7B 110.2 . . ?
O1 C7 C8 107.7(4) . . ?
H7A C7 H7B 108.5 . . ?
C8 C7 H7A 110.2 . . ?
C8 C7 H7B 110.2 . . ?
O2 C8 C7 108.9(3) . . ?
O2 C8 H8A 109.9 . . ?
O2 C8 H8B 109.9 . . ?
C7 C8 H8A 109.9 . . ?
C7 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?
O2 C9 H9A 110.2 . . ?
O2 C9 H9B 110.2 . . ?
O2 C9 C10 107.8(3) . . ?
H9A C9 H9B 108.5 . . ?
C10 C9 H9A 110.2 . . ?
C10 C9 H9B 110.2 . . ?
O3 C10 C9 108.6(4) . . ?
O3 C10 H10A 110.0 . . ?
O3 C10 H10B 110.0 . . ?
C9 C10 H10A 110.0 . . ?
C9 C10 H10B 110.0 . . ?
H10A C10 H10B 108.4 . . ?
O3 C11 H11A 109.9 . . ?
O3 C11 H11B 109.9 . . ?
O3 C11 C12 108.9(3) . . ?
H11A C11 H11B 108.3 . . ?
C12 C11 H11A 109.9 . . ?
C12 C11 H11B 109.9 . . ?
O4 C12 C11 108.3(3) . . ?
O4 C12 H12A 110.0 . . ?
O4 C12 H12B 110.0 . . ?
C11 C12 H12A 110.0 . . ?
C11 C12 H12B 110.0 . . ?
H12A C12 H12B 108.4 . . ?
O4 C13 H13A 110.1 . . ?
O4 C13 H13B 110.1 . . ?
O4 C13 C14 108.2(4) . . ?
H13A C13 H13B 108.4 . . ?
C14 C13 H13A 110.1 . . ?
C14 C13 H13B 110.1 . . ?
O5 C14 C13 109.1(4) . . ?
O5 C14 H14A 109.9 . . ?
O5 C14 H14B 109.9 . . ?
C13 C14 H14A 109.9 . . ?
C13 C14 H14B 109.9 . . ?
H14A C14 H14B 108.3 . . ?
O5 C15 H15A 110.3 . . ?
O5 C15 H15B 110.3 . . ?
O5 C15 C16 106.9(4) . . ?
H15A C15 H15B 108.6 . . ?
C16 C15 H15A 110.3 . . ?
C16 C15 H15B 110.3 . . ?
O6 C16 C15 110.6(4) . . ?
O6 C16 H16A 109.5 . . ?
O6 C16 H16B 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
O16B K2 O15B 70.3(5) . . ?
O16B K2 O7 85.1(6) . . ?
O16B K2 O8 118.3(5) . . ?
O16B K2 O9 133.8(6) . . ?
O16B K2 O10 98.6(6) . . ?
O16B K2 O11 80.0(5) . . ?
O16B K2 O12 77.8(5) . . ?
O7 K2 O15B 112.96(19) . . ?
O7 K2 O9 120.35(10) . . ?
O7 K2 O12 54.38(9) . . ?
O8 K2 O15B 77.54(18) . . ?
O8 K2 O7 61.21(10) . . ?
O8 K2 O9 60.40(10) . . ?
O8 K2 O10 120.42(10) . . ?
O8 K2 O12 111.54(10) . . ?
O9 K2 O15B 64.46(17) . . ?
O9 K2 O12 148.28(9) . . ?
O10 K2 O15B 73.08(19) . . ?
O10 K2 O7 173.81(10) . . ?
O10 K2 O9 60.28(9) . . ?
O10 K2 O12 121.39(10) . . ?
O11 K2 O15B 119.89(18) . . ?
O11 K2 O7 115.04(10) . . ?
O11 K2 O8 159.49(10) . . ?
O11 K2 O9 114.99(10) . . ?
O11 K2 O10 61.12(9) . . ?
O11 K2 O12 60.68(9) . . ?
O12 K2 O15B 146.90(17) . . ?
C17 O7 K2 120.0(3) . . ?
C17 O7 C23 119.7(3) . . ?
C23 O7 K2 110.3(2) . . ?
C24 O8 K2 119.5(3) . . ?
C25 O8 K2 119.3(3) . . ?
C25 O8 C24 113.7(4) . . ?
C26 O9 K2 111.7(3) . . ?
C27 O9 K2 112.0(2) . . ?
C27 O9 C26 112.2(3) . . ?
C28 O10 K2 118.3(2) . . ?
C29 O10 K2 116.7(2) . . ?
C29 O10 C28 112.4(3) . . ?
C30 O11 K2 111.0(3) . . ?
C30 O11 C31 112.4(3) . . ?
C31 O11 K2 111.7(2) . . ?
C22 O12 K2 119.4(2) . . ?
C22 O12 C32 116.9(3) . . ?
C32 O12 K2 115.2(2) . . ?
O7 C17 C18 125.7(4) . . ?
O7 C17 C22 114.8(4) . . ?
C18 C17 C22 119.4(4) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.6(5) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 H19 119.5 . . ?
C20 C19 C18 121.1(4) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 119.9(4) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0(4) . . ?
C22 C21 H21 120.0 . . ?
O12 C22 C17 115.3(4) . . ?
O12 C22 C21 124.8(4) . . ?
C21 C22 C17 119.9(4) . . ?
O7 C23 H23A 109.4 . . ?
O7 C23 H23B 109.4 . . ?
O7 C23 C24 111.4(4) . . ?
H23A C23 H23B 108.0 . . ?
C24 C23 H23A 109.4 . . ?
C24 C23 H23B 109.4 . . ?
O8 C24 C23 107.1(4) . . ?
O8 C24 H24A 110.3 . . ?
O8 C24 H24B 110.3 . . ?
C23 C24 H24A 110.3 . . ?
C23 C24 H24B 110.3 . . ?
H24A C24 H24B 108.5 . . ?
O8 C25 H25A 110.1 . . ?
O8 C25 H25B 110.1 . . ?
O8 C25 C26 108.2(4) . . ?
H25A C25 H25B 108.4 . . ?
C26 C25 H25A 110.1 . . ?
C26 C25 H25B 110.1 . . ?
O9 C26 C25 109.3(4) . . ?
O9 C26 H26A 109.8 . . ?
O9 C26 H26B 109.8 . . ?
C25 C26 H26A 109.8 . . ?
C25 C26 H26B 109.8 . . ?
H26A C26 H26B 108.3 . . ?
O9 C27 H27A 110.0 . . ?
O9 C27 H27B 110.0 . . ?
O9 C27 C28 108.7(4) . . ?
H27A C27 H27B 108.3 . . ?
C28 C27 H27A 110.0 . . ?
C28 C27 H27B 110.0 . . ?
O10 C28 C27 109.1(4) . . ?
O10 C28 H28A 109.9 . . ?
O10 C28 H28B 109.9 . . ?
C27 C28 H28A 109.9 . . ?
C27 C28 H28B 109.9 . . ?
H28A C28 H28B 108.3 . . ?
O10 C29 H29A 109.9 . . ?
O10 C29 H29B 109.9 . . ?
O10 C29 C30 108.9(4) . . ?
H29A C29 H29B 108.3 . . ?
C30 C29 H29A 109.9 . . ?
C30 C29 H29B 109.9 . . ?
O11 C30 C29 107.7(3) . . ?
O11 C30 H30A 110.2 . . ?
O11 C30 H30B 110.2 . . ?
C29 C30 H30A 110.2 . . ?
C29 C30 H30B 110.2 . . ?
H30A C30 H30B 108.5 . . ?
O11 C31 H31A 110.0 . . ?
O11 C31 H31B 110.0 . . ?
O11 C31 C32 108.5(3) . . ?
H31A C31 H31B 108.4 . . ?
C32 C31 H31A 110.0 . . ?
C32 C31 H31B 110.0 . . ?
O12 C32 C31 108.3(3) . . ?
O12 C32 H32A 110.0 . . ?
O12 C32 H32B 110.0 . . ?
C31 C32 H32A 110.0 . . ?
C31 C32 H32B 110.0 . . ?
H32A C32 H32B 108.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mo1 Fe2 C7A O7A -175.9(19) . . . . ?
Mo1 Fe2 C10A O10A 153(4) . . . . ?
Mo1 Fe3 C19A Mo2 -95.2(4) . . . . ?
Mo1 Fe3 C19A Fe1 175.6(6) . . . . ?
Mo1 Fe3 C19A Fe4 93.8(4) . . . . ?
Mo1 Fe4 C16A O16A -172(5) . . . . ?
Mo2 Fe1 C9A O9A 175.7(19) . . . . ?
Mo2 Fe2 C7A Mo1 54.5(2) . . . . ?
Mo2 Fe2 C7A O7A -121.4(17) . . . . ?
Mo2 Fe2 C10A O10A -162(4) . . . . ?
Mo2 Fe3 C19A Mo1 95.2(4) . . . . ?
Mo2 Fe3 C19A Fe1 -89.3(4) . . . . ?
Mo2 Fe3 C19A Fe4 -171.0(4) . . . . ?
Fe1 Fe2 C7A Mo1 19.1(9) . . . . ?
Fe1 Fe2 C7A O7A -156.9(13) . . . . ?
Fe1 Fe2 C10A O10A -101(4) . . . . ?
Fe1 Fe3 C19A Mo1 -175.6(6) . . . . ?
Fe1 Fe3 C19A Mo2 89.3(4) . . . . ?
Fe1 Fe3 C19A Fe4 -81.8(3) . . . . ?
Fe1 Fe4 C16A O16A 88(5) . . . . ?
Fe2 Fe1 C9A Mo2 -46.1(2) . . . . ?
Fe2 Fe1 C9A O9A 129.6(18) . . . . ?
Fe2 Fe4 C16A O16A 161(4) . . . . ?
Fe3 Fe1 C9A Mo2 48.47(19) . . . . ?
Fe3 Fe1 C9A O9A -135.8(18) . . . . ?
Fe3 Fe4 C16A O16A 133(5) . . . . ?
Fe4 Fe1 C9A Mo2 16.0(8) . . . . ?
Fe4 Fe1 C9A O9A -168.3(13) . . . . ?
Fe4 Fe2 C7A Mo1 -41.1(3) . . . . ?
Fe4 Fe2 C7A O7A 143.0(17) . . . . ?
Fe4 Fe2 C10A O10A -71(5) . . . . ?
Fe4 Fe3 C19A Mo1 -93.8(4) . . . . ?
Fe4 Fe3 C19A Mo2 171.0(4) . . . . ?
Fe4 Fe3 C19A Fe1 81.8(4) . . . . ?
C7A Fe2 C10A O10A 99(4) . . . . ?
C8A Fe3 C19A Mo1 86.5(4) . . . . ?
C8A Fe3 C19A Mo2 -8.7(4) . . . . ?
C8A Fe3 C19A Fe1 -97.9(4) . . . . ?
C8A Fe3 C19A Fe4 -179.7(3) . . . . ?
C10A Fe2 C7A Mo1 145.0(4) . . . . ?
C10A Fe2 C7A O7A -30.9(18) . . . . ?
C11A Fe2 C7A Mo1 -118.0(4) . . . . ?
C11A Fe2 C7A O7A 66.1(18) . . . . ?
C11A Fe2 C10A O10A 1(4) . . . . ?
C12A Fe1 C9A Mo2 -119.4(2) . . . . ?
C12A Fe1 C9A O9A 56.4(18) . . . . ?
C13A Fe1 C9A Mo2 146.6(6) . . . . ?
C13A Fe1 C9A O9A -37.6(19) . . . . ?
C14A Fe3 C19A Mo1 -17.7(11) . . . . ?
C14A Fe3 C19A Mo2 -112.9(10) . . . . ?
C14A Fe3 C19A Fe1 157.9(9) . . . . ?
C14A Fe3 C19A Fe4 76.1(10) . . . . ?
C15A Fe3 C19A Mo1 -168.7(4) . . . . ?
C15A Fe3 C19A Mo2 96.2(5) . . . . ?
C15A Fe3 C19A Fe1 6.9(7) . . . . ?
C15A Fe3 C19A Fe4 -74.9(6) . . . . ?
C17A Fe4 C16A O16A 8(5) . . . . ?
C18A Fe4 C16A O16A -89(5) . . . . ?
C19A Fe1 C9A Mo2 3.1(3) . . . . ?
C19A Fe1 C9A O9A 178.8(18) . . . . ?
C19A Fe2 C7A Mo1 8.4(4) . . . . ?
C19A Fe2 C7A O7A -167.5(17) . . . . ?
C19A Fe2 C10A O10A -139(4) . . . . ?
C19A Fe4 C16A O16A 143(5) . . . . ?
Mo3 Mo4 C6B O6B 154(8) . . . . ?
Mo3 Fe6 C7B O7B 171(4) . . . . ?
Mo3 Fe6 C19B Mo4 -91.5(7) . . . . ?
Mo3 Fe6 C19B Fe5 178.1(10) . . . . ?
Mo3 Fe6 C19B Fe8 93.9(7) . . . . ?
Mo3 Fe7 C8B Mo4 -53.2(3) . . . . ?
Mo3 Fe7 C8B O8B 122(3) . . . . ?
Mo3 Fe7 C14B O14B 94(4) . . . . ?
Mo3 Fe8 C16B O16B 128(8) . . . . ?
Mo3 Fe8 C18B O18B -173(14) . . . . ?
Mo3 Fe8 C19B Fe5 -178.6(8) . . . . ?
Mo3 Fe8 C19B Fe6 -89.4(6) . . . . ?
Mo3 Fe8 C19B Fe7 90.6(7) . . . . ?
Mo4 Fe5 C9B O9B -175(3) . . . . ?
Mo4 Fe6 C7B Mo3 -54.7(4) . . . . ?
Mo4 Fe6 C7B O7B 116(4) . . . . ?
Mo4 Fe6 C19B Mo3 91.5(7) . . . . ?
Mo4 Fe6 C19B Fe5 -90.3(7) . . . . ?
Mo4 Fe6 C19B Fe8 -174.5(10) . . . . ?
Mo4 Fe7 C8B O8B 175(3) . . . . ?
Mo4 Fe7 C14B O14B 158(4) . . . . ?
Fe5 Mo4 C6B O6B -118(8) . . . . ?
Fe5 Fe6 C7B Mo3 -18.8(18) . . . . ?
Fe5 Fe6 C7B O7B 152(3) . . . . ?
Fe5 Fe6 C19B Mo3 -178.1(10) . . . . ?
Fe5 Fe6 C19B Mo4 90.3(7) . . . . ?
Fe5 Fe6 C19B Fe8 -84.2(7) . . . . ?
Fe5 Fe7 C8B Mo4 40.5(4) . . . . ?
Fe5 Fe7 C8B O8B -145(2) . . . . ?
Fe5 Fe7 C14B O14B -35(5) . . . . ?
Fe5 Fe8 C16B O16B -132(8) . . . . ?
Fe5 Fe8 C18B O18B 99(14) . . . . ?
Fe5 Fe8 C19B Mo3 178.6(8) . . . . ?
Fe5 Fe8 C19B Fe6 89.2(7) . . . . ?
Fe5 Fe8 C19B Fe7 -90.8(6) . . . . ?
Fe6 Mo4 C6B O6B -155(8) . . . . ?
Fe6 Fe5 C9B O9B -130(3) . . . . ?
Fe6 Fe8 C16B O16B 176(7) . . . . ?
Fe6 Fe8 C18B O18B 130(14) . . . . ?
Fe6 Fe8 C19B Mo3 89.4(6) . . . . ?
Fe6 Fe8 C19B Fe5 -89.2(7) . . . . ?
Fe6 Fe8 C19B Fe7 -179.9(10) . . . . ?
Fe7 Mo4 C6B O6B 177(7) . . . . ?
Fe7 Fe5 C9B O9B 136(3) . . . . ?
Fe7 Fe8 C16B O16B 177(8) . . . . ?
Fe7 Fe8 C18B O18B -127(14) . . . . ?
Fe7 Fe8 C19B Mo3 -90.6(7) . . . . ?
Fe7 Fe8 C19B Fe5 90.8(6) . . . . ?
Fe7 Fe8 C19B Fe6 179.9(10) . . . . ?
Fe8 Fe5 C9B O9B 167(2) . . . . ?
Fe8 Fe6 C7B Mo3 42.5(5) . . . . ?
Fe8 Fe6 C7B O7B -147(4) . . . . ?
Fe8 Fe6 C19B Mo3 -93.9(7) . . . . ?
Fe8 Fe6 C19B Mo4 174.5(10) . . . . ?
Fe8 Fe6 C19B Fe5 84.2(7) . . . . ?
Fe8 Fe7 C8B Mo4 -7.9(12) . . . . ?
Fe8 Fe7 C8B O8B 166.9(19) . . . . ?
Fe8 Fe7 C14B O14B 28(4) . . . . ?
C4B Mo4 C6B O6B -6(8) . . . . ?
C5B Mo4 C6B O6B 83(8) . . . . ?
C7B Fe6 C19B Mo3 7.9(9) . . . . ?
C7B Fe6 C19B Mo4 -83.7(8) . . . . ?
C7B Fe6 C19B Fe5 -174.0(7) . . . . ?
C7B Fe6 C19B Fe8 101.8(8) . . . . ?
C8B Mo4 C6B O6B 67(9) . . . . ?
C8B Fe7 C14B O14B -169(4) . . . . ?
C10B Fe6 C7B Mo3 -149.1(9) . . . . ?
C10B Fe6 C7B O7B 22(4) . . . . ?
C10B Fe6 C19B Mo3 127.4(14) . . . . ?
C10B Fe6 C19B Mo4 35.9(17) . . . . ?
C10B Fe6 C19B Fe5 -54.4(17) . . . . ?
C10B Fe6 C19B Fe8 -138.6(14) . . . . ?
C11B Fe6 C7B Mo3 117.2(6) . . . . ?
C11B Fe6 C7B O7B -72(4) . . . . ?
C11B Fe6 C19B Mo3 -101.2(8) . . . . ?
C11B Fe6 C19B Mo4 167.3(7) . . . . ?
C11B Fe6 C19B Fe5 77.0(9) . . . . ?
C11B Fe6 C19B Fe8 -7.2(11) . . . . ?
C12B Fe5 C9B O9B -56(3) . . . . ?
C13B Fe5 C9B O9B 36(3) . . . . ?
C14B Fe7 C8B Mo4 -154.2(5) . . . . ?
C14B Fe7 C8B O8B 21(3) . . . . ?
C15B Fe7 C8B Mo4 123.9(5) . . . . ?
C15B Fe7 C8B O8B -61(3) . . . . ?
C15B Fe7 C14B O14B -76(4) . . . . ?
C16B Fe8 C18B O18B -67(14) . . . . ?
C16B Fe8 C19B Mo3 -89.9(9) . . . . ?
C16B Fe8 C19B Fe5 91.4(9) . . . . ?
C16B Fe8 C19B Fe6 -179.4(8) . . . . ?
C16B Fe8 C19B Fe7 0.7(10) . . . . ?
C17B Fe8 C16B O16B -53(8) . . . . ?
C17B Fe8 C18B O18B 25(14) . . . . ?
C17B Fe8 C19B Mo3 159.5(10) . . . . ?
C17B Fe8 C19B Fe5 -19.1(13) . . . . ?
C17B Fe8 C19B Fe6 70.1(12) . . . . ?
C17B Fe8 C19B Fe7 -109.9(11) . . . . ?
C18B Fe8 C16B O16B 43(8) . . . . ?
C18B Fe8 C19B Mo3 23.9(15) . . . . ?
C18B Fe8 C19B Fe5 -154.7(13) . . . . ?
C18B Fe8 C19B Fe6 -65.6(15) . . . . ?
C18B Fe8 C19B Fe7 114.5(13) . . . . ?
C19B Mo4 C6B O6B -163(8) . . . . ?
C19B Fe5 C9B O9B -178(3) . . . . ?
C19B Fe6 C7B Mo3 -6.7(8) . . . . ?
C19B Fe6 C7B O7B 164(4) . . . . ?
C19B Fe7 C8B Mo4 -5.9(7) . . . . ?
C19B Fe7 C8B O8B 169(2) . . . . ?
C19B Fe7 C14B O14B 76(4) . . . . ?
C19B Fe8 C16B O16B 177(8) . . . . ?
C19B Fe8 C18B O18B 170(14) . . . . ?
K1 O16A C16A Fe4 -64(6) . . . . ?
K1 O1 C1 C2 -152.8(3) . . . . ?
K1 O1 C1 C6 30.0(4) . . . . ?
K1 O1 C7 C8 -34.0(4) . . . . ?
K1 O2 C8 C7 -62.6(4) . . . . ?
K1 O2 C9 C10 61.1(4) . . . . ?
K1 O3 C10 C9 34.1(4) . . . . ?
K1 O3 C11 C12 -40.6(4) . . . . ?
K1 O4 C12 C11 -54.8(4) . . . . ?
K1 O4 C13 C14 53.0(4) . . . . ?
K1 O5 C14 C13 42.8(5) . . . . ?
K1 O5 C15 C16 -38.8(5) . . . . ?
K1 O6 C6 C1 -33.3(5) . . . . ?
K1 O6 C6 C5 148.1(4) . . . . ?
K1 O6 C16 C15 -55.9(4) . . . . ?
O1 C1 C2 C3 -178.3(4) . . . . ?
O1 C1 C6 O6 1.6(5) . . . . ?
O1 C1 C6 C5 -179.8(4) . . . . ?
O1 C7 C8 O2 63.7(4) . . . . ?
O2 C9 C10 O3 -62.8(4) . . . . ?
O3 C11 C12 O4 63.3(4) . . . . ?
O4 C13 C14 O5 -63.8(5) . . . . ?
O5 C15 C16 O6 63.3(5) . . . . ?
C1 O1 C7 C8 177.7(3) . . . . ?
C1 C2 C3 C4 -0.7(7) . . . . ?
C2 C1 C6 O6 -175.8(4) . . . . ?
C2 C1 C6 C5 2.8(6) . . . . ?
C2 C3 C4 C5 0.8(7) . . . . ?
C3 C4 C5 C6 0.9(7) . . . . ?
C4 C5 C6 O6 175.8(4) . . . . ?
C4 C5 C6 C1 -2.7(7) . . . . ?
C6 O6 C16 C15 90.8(5) . . . . ?
C6 C1 C2 C3 -1.2(6) . . . . ?
C7 O1 C1 C2 -5.7(5) . . . . ?
C7 O1 C1 C6 177.1(4) . . . . ?
C8 O2 C9 C10 -171.3(4) . . . . ?
C9 O2 C8 C7 170.1(4) . . . . ?
C10 O3 C11 C12 180.0(3) . . . . ?
C11 O3 C10 C9 174.0(3) . . . . ?
C12 O4 C13 C14 -179.9(4) . . . . ?
C13 O4 C12 C11 178.1(4) . . . . ?
C14 O5 C15 C16 174.3(4) . . . . ?
C15 O5 C14 C13 -169.5(4) . . . . ?
C16 O6 C6 C1 -176.5(4) . . . . ?
C16 O6 C6 C5 4.9(6) . . . . ?
K2 O16B C16B Fe8 110(7) . . . . ?
K2 O7 C17 C18 -147.7(4) . . . . ?
K2 O7 C17 C22 34.6(4) . . . . ?
K2 O7 C23 C24 55.2(4) . . . . ?
K2 O8 C24 C23 37.7(5) . . . . ?
K2 O8 C25 C26 -41.7(5) . . . . ?
K2 O9 C26 C25 -53.2(4) . . . . ?
K2 O9 C27 C28 55.3(4) . . . . ?
K2 O10 C28 C27 39.3(4) . . . . ?
K2 O10 C29 C30 -33.7(4) . . . . ?
K2 O11 C30 C29 -61.4(4) . . . . ?
K2 O11 C31 C32 63.0(4) . . . . ?
K2 O12 C22 C17 -29.5(4) . . . . ?
K2 O12 C22 C21 152.1(3) . . . . ?
K2 O12 C32 C31 34.4(4) . . . . ?
O7 C17 C18 C19 -175.8(4) . . . . ?
O7 C17 C22 O12 -2.7(5) . . . . ?
O7 C17 C22 C21 175.9(4) . . . . ?
O7 C23 C24 O8 -61.9(5) . . . . ?
O8 C25 C26 O9 62.9(5) . . . . ?
O9 C27 C28 O10 -62.9(4) . . . . ?
O10 C29 C30 O11 63.3(4) . . . . ?
O11 C31 C32 O12 -64.6(4) . . . . ?
C17 O7 C23 C24 -90.4(5) . . . . ?
C17 C18 C19 C20 -0.1(7) . . . . ?
C18 C17 C22 O12 179.5(4) . . . . ?
C18 C17 C22 C21 -2.0(6) . . . . ?
C18 C19 C20 C21 -1.5(7) . . . . ?
C19 C20 C21 C22 1.3(7) . . . . ?
C20 C21 C22 O12 178.8(4) . . . . ?
C20 C21 C22 C17 0.4(6) . . . . ?
C22 O12 C32 C31 -177.8(3) . . . . ?
C22 C17 C18 C19 1.8(7) . . . . ?
C23 O7 C17 C18 -5.4(6) . . . . ?
C23 O7 C17 C22 177.0(4) . . . . ?
C24 O8 C25 C26 168.7(4) . . . . ?
C25 O8 C24 C23 -172.7(4) . . . . ?
C26 O9 C27 C28 -178.2(4) . . . . ?
C27 O9 C26 C25 -179.9(4) . . . . ?
C28 O10 C29 C30 -175.0(3) . . . . ?
C29 O10 C28 C27 180.0(3) . . . . ?
C30 O11 C31 C32 -171.4(4) . . . . ?
C31 O11 C30 C29 172.6(4) . . . . ?
C32 O12 C22 C17 -175.8(3) . . . . ?
C32 O12 C22 C21 5.7(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.48587
2 0.51413

# start Validation Reply Form
_vrf_PLAT090_Final_Fe4Mo22-      
;
PROBLEM: Poor Data / Parameter Ratio (Zmax > 18) ........       5.76 Note  
RESPONSE: The structure contains a disordered Fe4Mo2(CO)18C complex that is 
related by a non-crystallographic inversion center near 0.39, 0.75, 0.89 that adds 
additional refinement parameters reducing the data/parameter ratio.
;
_chemical_properties_physical    Air-sensitive,Oxygen-sensitive
