# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_(FcB(OH)2)2_THF_Hex(1)

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C20 H20 B2 Fe2 O4'
_chemical_formula_moiety         'C20 H20 B2 Fe2 O4'
_chemical_formula_weight         457.69
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   5.62751(10)
_cell_length_b                   19.4131(4)
_cell_length_c                   8.15547(18)
_cell_angle_alpha                90.0000
_cell_angle_beta                 105.4700(7)
_cell_angle_gamma                90.0000
_cell_volume                     858.69(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11539
_cell_measurement_theta_min      3.34
_cell_measurement_theta_max      27.48
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    1.770
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             468.00
_exptl_absorpt_coefficient_mu    1.714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.783
_exptl_absorpt_correction_T_max  0.950

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      123
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            14677
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             1975
_reflns_number_gt                1753
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0289
_refine_ls_wR_factor_ref         0.0836
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         1975
_refine_ls_number_parameters     129
_refine_ls_goodness_of_fit_ref   1.193
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0461P)²+0.2863P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.700
_refine_diff_density_min         -0.430
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
B B 0.0013 0.0007
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Fe Fe 0.3463 0.8444
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.50418(4) 0.133293(12) 0.49514(3) 0.01335(12) Uani 1.0 4 d . . .
O1 O 1.0952(3) 0.06460(7) 0.85365(17) 0.0231(3) Uani 1.0 4 d . . .
O2 O 0.7362(3) 0.05157(7) 0.94709(17) 0.0229(3) Uani 1.0 4 d . . .
C1 C 0.5078(4) 0.17749(9) 0.7227(3) 0.0199(4) Uani 1.0 4 d . . .
C2 C 0.4571(4) 0.22826(9) 0.5917(3) 0.0212(4) Uani 1.0 4 d . . .
C3 C 0.6594(4) 0.22969(9) 0.5181(3) 0.0205(4) Uani 1.0 4 d . . .
C4 C 0.8344(4) 0.18001(9) 0.6038(3) 0.0184(4) Uani 1.0 4 d . . .
C5 C 0.7439(4) 0.14706(9) 0.7321(3) 0.0177(4) Uani 1.0 4 d . . .
C6 C 0.3917(4) 0.11460(9) 0.2397(3) 0.0188(4) Uani 1.0 4 d . . .
C7 C 0.5539(4) 0.06132(8) 0.3228(3) 0.0170(4) Uani 1.0 4 d . . .
C8 C 0.4480(4) 0.02878(8) 0.4442(3) 0.0151(4) Uani 1.0 4 d . . .
C9 C 0.2210(4) 0.06333(8) 0.4376(3) 0.0171(4) Uani 1.0 4 d . . .
C10 C 0.1847(4) 0.11575(9) 0.3103(3) 0.0190(4) Uani 1.0 4 d . . .
B1 B 0.8619(4) 0.08540(10) 0.8469(3) 0.0188(4) Uani 1.0 4 d . . .
H1 H 1.1351 0.0319 0.9229 0.0277 Uiso 1.0 4 calc R . .
H2 H 0.5872 0.0634 0.9181 0.0274 Uiso 1.0 4 calc R . .
H1A H 0.4028 0.1657 0.7923 0.0239 Uiso 1.0 4 calc R . .
H2A H 0.3136 0.2562 0.5593 0.0255 Uiso 1.0 4 calc R . .
H3 H 0.6749 0.2587 0.4277 0.0246 Uiso 1.0 4 calc R . .
H4 H 0.9870 0.1703 0.5797 0.0220 Uiso 1.0 4 calc R . .
H6 H 0.4166 0.1441 0.1528 0.0226 Uiso 1.0 4 calc R . .
H7 H 0.7065 0.0494 0.3013 0.0204 Uiso 1.0 4 calc R . .
H9 H 0.1129 0.0532 0.5061 0.0205 Uiso 1.0 4 calc R . .
H10 H 0.0474 0.1460 0.2783 0.0228 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Fe1 C1 2.040(2) yes . .
Fe1 C2 2.0493(19) yes . .
Fe1 C3 2.0525(18) yes . .
Fe1 C4 2.0449(18) yes . .
Fe1 C5 2.0579(17) yes . .
Fe1 C6 2.0418(18) yes . .
Fe1 C7 2.0532(18) yes . .
Fe1 C8 2.0782(16) yes . .
Fe1 C9 2.0508(17) yes . .
Fe1 C10 2.0431(17) yes . .
O1 B1 1.361(3) yes . .
O2 B1 1.381(3) yes . .
C1 C2 1.425(3) yes . .
C1 C5 1.437(3) yes . .
C2 C3 1.421(3) yes . .
C3 C4 1.422(3) yes . .
C4 C5 1.431(3) yes . .
C5 B1 1.555(3) yes . .
C6 C7 1.426(3) yes . .
C6 C10 1.431(3) yes . .
C7 C8 1.432(3) yes . .
C8 C8 1.461(3) yes . 3_656
C8 C9 1.431(3) yes . .
C9 C10 1.429(3) yes . .
O1 H1 0.840 no . .
O2 H2 0.840 no . .
C1 H1A 0.950 no . .
C2 H2A 0.950 no . .
C3 H3 0.950 no . .
C4 H4 0.950 no . .
C6 H6 0.950 no . .
C7 H7 0.950 no . .
C9 H9 0.950 no . .
C10 H10 0.950 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C1 Fe1 C2 40.80(8) yes . . .
C1 Fe1 C3 68.46(8) yes . . .
C1 Fe1 C4 68.40(8) yes . . .
C1 Fe1 C5 41.07(8) yes . . .
C1 Fe1 C6 158.16(8) yes . . .
C1 Fe1 C7 159.88(7) yes . . .
C1 Fe1 C8 123.82(8) yes . . .
C1 Fe1 C9 107.78(8) yes . . .
C1 Fe1 C10 122.31(8) yes . . .
C2 Fe1 C3 40.55(9) yes . . .
C2 Fe1 C4 68.29(8) yes . . .
C2 Fe1 C5 69.02(7) yes . . .
C2 Fe1 C6 121.01(7) yes . . .
C2 Fe1 C7 158.48(8) yes . . .
C2 Fe1 C8 157.92(9) yes . . .
C2 Fe1 C9 120.77(8) yes . . .
C2 Fe1 C10 104.77(7) yes . . .
C3 Fe1 C4 40.60(7) yes . . .
C3 Fe1 C5 68.87(7) yes . . .
C3 Fe1 C6 105.28(8) yes . . .
C3 Fe1 C7 123.40(8) yes . . .
C3 Fe1 C8 161.22(8) yes . . .
C3 Fe1 C9 155.58(7) yes . . .
C3 Fe1 C10 119.24(7) yes . . .
C4 Fe1 C5 40.82(8) yes . . .
C4 Fe1 C6 121.30(8) yes . . .
C4 Fe1 C7 108.93(8) yes . . .
C4 Fe1 C8 126.29(7) yes . . .
C4 Fe1 C9 162.49(7) yes . . .
C4 Fe1 C10 155.87(8) yes . . .
C5 Fe1 C6 158.18(9) yes . . .
C5 Fe1 C7 123.79(7) yes . . .
C5 Fe1 C8 109.95(7) yes . . .
C5 Fe1 C9 125.14(8) yes . . .
C5 Fe1 C10 160.36(9) yes . . .
C6 Fe1 C7 40.75(7) yes . . .
C6 Fe1 C8 68.49(7) yes . . .
C6 Fe1 C9 68.80(8) yes . . .
C6 Fe1 C10 41.01(9) yes . . .
C7 Fe1 C8 40.55(8) yes . . .
C7 Fe1 C9 68.42(8) yes . . .
C7 Fe1 C10 68.62(8) yes . . .
C8 Fe1 C9 40.55(7) yes . . .
C8 Fe1 C10 68.46(7) yes . . .
C9 Fe1 C10 40.85(7) yes . . .
Fe1 C1 C2 69.97(11) yes . . .
Fe1 C1 C5 70.15(11) yes . . .
C2 C1 C5 108.75(18) yes . . .
Fe1 C2 C1 69.23(11) yes . . .
Fe1 C2 C3 69.84(11) yes . . .
C1 C2 C3 107.90(16) yes . . .
Fe1 C3 C2 69.60(11) yes . . .
Fe1 C3 C4 69.41(10) yes . . .
C2 C3 C4 107.86(17) yes . . .
Fe1 C4 C3 69.98(10) yes . . .
Fe1 C4 C5 70.08(10) yes . . .
C3 C4 C5 109.15(18) yes . . .
Fe1 C5 C1 68.78(10) yes . . .
Fe1 C5 C4 69.10(10) yes . . .
Fe1 C5 B1 122.21(12) yes . . .
C1 C5 C4 106.34(15) yes . . .
C1 C5 B1 126.05(19) yes . . .
C4 C5 B1 127.34(18) yes . . .
Fe1 C6 C7 70.05(10) yes . . .
Fe1 C6 C10 69.54(11) yes . . .
C7 C6 C10 107.86(17) yes . . .
Fe1 C7 C6 69.20(11) yes . . .
Fe1 C7 C8 70.66(11) yes . . .
C6 C7 C8 108.48(17) yes . . .
Fe1 C8 C7 68.79(9) yes . . .
Fe1 C8 C8 127.44(12) yes . . 3_656
Fe1 C8 C9 68.70(9) yes . . .
C7 C8 C8 126.61(17) yes . . 3_656
C7 C8 C9 107.42(15) yes . . .
C8 C8 C9 125.97(18) yes 3_656 . .
Fe1 C9 C8 70.75(10) yes . . .
Fe1 C9 C10 69.28(10) yes . . .
C8 C9 C10 108.32(18) yes . . .
Fe1 C10 C6 69.45(10) yes . . .
Fe1 C10 C9 69.86(10) yes . . .
C6 C10 C9 107.91(16) yes . . .
O1 B1 O2 118.42(16) yes . . .
O1 B1 C5 120.33(19) yes . . .
O2 B1 C5 121.23(18) yes . . .
B1 O1 H1 109.471 no . . .
B1 O2 H2 109.472 no . . .
Fe1 C1 H1A 125.844 no . . .
C2 C1 H1A 125.626 no . . .
C5 C1 H1A 125.622 no . . .
Fe1 C2 H2A 126.442 no . . .
C1 C2 H2A 126.046 no . . .
C3 C2 H2A 126.054 no . . .
Fe1 C3 H3 126.477 no . . .
C2 C3 H3 126.070 no . . .
C4 C3 H3 126.066 no . . .
Fe1 C4 H4 126.106 no . . .
C3 C4 H4 125.425 no . . .
C5 C4 H4 125.429 no . . .
Fe1 C6 H6 125.900 no . . .
C7 C6 H6 126.073 no . . .
C10 C6 H6 126.067 no . . .
Fe1 C7 H7 125.957 no . . .
C6 C7 H7 125.758 no . . .
C8 C7 H7 125.766 no . . .
Fe1 C9 H9 125.700 no . . .
C8 C9 H9 125.846 no . . .
C10 C9 H9 125.834 no . . .
Fe1 C10 H10 126.220 no . . .
C6 C10 H10 126.046 no . . .
C9 C10 H10 126.045 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C1 Fe1 C2 C1 0.00(9) no . . . .
C1 Fe1 C2 C3 119.30(13) no . . . .
C2 Fe1 C1 C2 -0.00(9) no . . . .
C2 Fe1 C1 C5 -119.70(14) no . . . .
C1 Fe1 C3 C2 -37.78(7) no . . . .
C1 Fe1 C3 C4 81.51(9) no . . . .
C3 Fe1 C1 C2 37.56(7) no . . . .
C3 Fe1 C1 C5 -82.14(8) no . . . .
C1 Fe1 C4 C3 -81.67(9) no . . . .
C1 Fe1 C4 C5 38.55(7) no . . . .
C4 Fe1 C1 C2 81.37(9) no . . . .
C4 Fe1 C1 C5 -38.32(7) no . . . .
C1 Fe1 C5 C1 0.00(8) no . . . .
C1 Fe1 C5 C4 -118.11(13) no . . . .
C1 Fe1 C5 B1 120.10(19) no . . . .
C5 Fe1 C1 C2 119.70(14) no . . . .
C5 Fe1 C1 C5 0.00(8) no . . . .
C1 Fe1 C6 C7 -166.11(17) no . . . .
C1 Fe1 C6 C10 -47.2(3) no . . . .
C6 Fe1 C1 C2 -39.5(3) no . . . .
C6 Fe1 C1 C5 -159.24(17) no . . . .
C1 Fe1 C7 C6 164.96(18) no . . . .
C1 Fe1 C7 C8 45.4(3) no . . . .
C7 Fe1 C1 C2 167.54(18) no . . . .
C7 Fe1 C1 C5 47.8(3) no . . . .
C1 Fe1 C8 C7 -162.84(7) no . . . .
C1 Fe1 C8 C8 -42.28(18) no . . . 3_656
C1 Fe1 C8 C9 77.43(9) no . . . .
C8 Fe1 C1 C2 -158.57(7) no . . . .
C8 Fe1 C1 C5 81.73(10) no . . . .
C1 Fe1 C9 C8 -121.62(8) no . . . .
C1 Fe1 C9 C10 119.17(8) no . . . .
C9 Fe1 C1 C2 -116.79(8) no . . . .
C9 Fe1 C1 C5 123.52(8) no . . . .
C1 Fe1 C10 C6 161.16(7) no . . . .
C1 Fe1 C10 C9 -79.68(10) no . . . .
C10 Fe1 C1 C2 -74.27(10) no . . . .
C10 Fe1 C1 C5 166.04(7) no . . . .
C2 Fe1 C3 C2 -0.00(8) no . . . .
C2 Fe1 C3 C4 119.29(13) no . . . .
C3 Fe1 C2 C1 -119.30(13) no . . . .
C3 Fe1 C2 C3 -0.00(8) no . . . .
C2 Fe1 C4 C3 -37.61(8) no . . . .
C2 Fe1 C4 C5 82.61(9) no . . . .
C4 Fe1 C2 C1 -81.65(8) no . . . .
C4 Fe1 C2 C3 37.66(7) no . . . .
C2 Fe1 C5 C1 37.44(8) no . . . .
C2 Fe1 C5 C4 -80.67(9) no . . . .
C2 Fe1 C5 B1 157.54(17) no . . . .
C5 Fe1 C2 C1 -37.68(8) no . . . .
C5 Fe1 C2 C3 81.63(9) no . . . .
C2 Fe1 C6 C7 164.85(8) no . . . .
C2 Fe1 C6 C10 -76.23(10) no . . . .
C6 Fe1 C2 C1 163.96(8) no . . . .
C6 Fe1 C2 C3 -76.74(10) no . . . .
C2 Fe1 C7 C6 -37.6(3) no . . . .
C2 Fe1 C7 C8 -157.15(17) no . . . .
C7 Fe1 C2 C1 -168.33(16) no . . . .
C7 Fe1 C2 C3 -49.0(3) no . . . .
C2 Fe1 C8 C7 157.73(15) no . . . .
C2 Fe1 C8 C8 -81.7(3) no . . . 3_656
C2 Fe1 C8 C9 38.0(2) no . . . .
C8 Fe1 C2 C1 53.9(2) no . . . .
C8 Fe1 C2 C3 173.16(14) no . . . .
C2 Fe1 C9 C8 -164.38(7) no . . . .
C2 Fe1 C9 C10 76.42(10) no . . . .
C9 Fe1 C2 C1 81.61(9) no . . . .
C9 Fe1 C2 C3 -159.09(7) no . . . .
C2 Fe1 C10 C6 120.58(8) no . . . .
C2 Fe1 C10 C9 -120.26(9) no . . . .
C10 Fe1 C2 C1 122.73(8) no . . . .
C10 Fe1 C2 C3 -117.97(8) no . . . .
C3 Fe1 C4 C3 0.00(9) no . . . .
C3 Fe1 C4 C5 120.22(15) no . . . .
C4 Fe1 C3 C2 -119.29(14) no . . . .
C4 Fe1 C3 C4 0.00(9) no . . . .
C3 Fe1 C5 C1 81.04(9) no . . . .
C3 Fe1 C5 C4 -37.08(8) no . . . .
C3 Fe1 C5 B1 -158.86(17) no . . . .
C5 Fe1 C3 C2 -82.02(9) no . . . .
C5 Fe1 C3 C4 37.27(8) no . . . .
C3 Fe1 C6 C7 123.85(8) no . . . .
C3 Fe1 C6 C10 -117.23(8) no . . . .
C6 Fe1 C3 C2 120.13(8) no . . . .
C6 Fe1 C3 C4 -120.57(9) no . . . .
C3 Fe1 C7 C6 -73.65(10) no . . . .
C3 Fe1 C7 C8 166.84(7) no . . . .
C7 Fe1 C3 C2 160.62(7) no . . . .
C7 Fe1 C3 C4 -80.08(10) no . . . .
C3 Fe1 C9 C8 161.48(16) no . . . .
C3 Fe1 C9 C10 42.3(3) no . . . .
C9 Fe1 C3 C2 47.9(3) no . . . .
C9 Fe1 C3 C4 167.18(15) no . . . .
C3 Fe1 C10 C6 79.43(10) no . . . .
C3 Fe1 C10 C9 -161.41(8) no . . . .
C10 Fe1 C3 C2 78.17(10) no . . . .
C10 Fe1 C3 C4 -162.54(8) no . . . .
C4 Fe1 C5 C1 118.11(13) no . . . .
C4 Fe1 C5 C4 0.00(8) no . . . .
C4 Fe1 C5 B1 -121.8(2) no . . . .
C5 Fe1 C4 C3 -120.22(14) no . . . .
C5 Fe1 C4 C5 0.00(8) no . . . .
C4 Fe1 C6 C7 82.87(10) no . . . .
C4 Fe1 C6 C10 -158.21(7) no . . . .
C6 Fe1 C4 C3 76.40(10) no . . . .
C6 Fe1 C4 C5 -163.38(7) no . . . .
C4 Fe1 C7 C6 -116.32(8) no . . . .
C4 Fe1 C7 C8 124.17(8) no . . . .
C7 Fe1 C4 C3 119.61(8) no . . . .
C7 Fe1 C4 C5 -120.17(8) no . . . .
C4 Fe1 C8 C7 -76.16(10) no . . . .
C4 Fe1 C8 C8 44.40(19) no . . . 3_656
C4 Fe1 C8 C9 164.10(8) no . . . .
C8 Fe1 C4 C3 161.47(8) no . . . .
C8 Fe1 C4 C5 -78.31(11) no . . . .
C4 Fe1 C10 C6 50.9(2) no . . . .
C4 Fe1 C10 C9 170.05(15) no . . . .
C10 Fe1 C4 C3 39.8(3) no . . . .
C10 Fe1 C4 C5 160.04(16) no . . . .
C5 Fe1 C6 C7 52.7(3) no . . . .
C5 Fe1 C6 C10 171.60(16) no . . . .
C6 Fe1 C5 C1 159.22(16) no . . . .
C6 Fe1 C5 C4 41.1(3) no . . . .
C6 Fe1 C5 B1 -80.7(3) no . . . .
C5 Fe1 C7 C6 -159.17(8) no . . . .
C5 Fe1 C7 C8 81.32(10) no . . . .
C7 Fe1 C5 C1 -162.13(7) no . . . .
C7 Fe1 C5 C4 79.76(10) no . . . .
C7 Fe1 C5 B1 -42.03(18) no . . . .
C5 Fe1 C8 C7 -119.08(8) no . . . .
C5 Fe1 C8 C8 1.48(18) no . . . 3_656
C5 Fe1 C8 C9 121.18(8) no . . . .
C8 Fe1 C5 C1 -119.00(8) no . . . .
C8 Fe1 C5 C4 122.89(8) no . . . .
C8 Fe1 C5 B1 1.10(17) no . . . .
C5 Fe1 C9 C8 -79.57(11) no . . . .
C5 Fe1 C9 C10 161.23(8) no . . . .
C9 Fe1 C5 C1 -76.14(10) no . . . .
C9 Fe1 C5 C4 165.74(7) no . . . .
C9 Fe1 C5 B1 43.96(18) no . . . .
C6 Fe1 C7 C6 -0.00(9) no . . . .
C6 Fe1 C7 C8 -119.51(13) no . . . .
C7 Fe1 C6 C7 -0.00(8) no . . . .
C7 Fe1 C6 C10 118.92(13) no . . . .
C6 Fe1 C8 C7 37.63(7) no . . . .
C6 Fe1 C8 C8 158.19(17) no . . . 3_656
C6 Fe1 C8 C9 -82.11(8) no . . . .
C8 Fe1 C6 C7 -37.45(8) no . . . .
C8 Fe1 C6 C10 81.47(8) no . . . .
C6 Fe1 C9 C8 81.29(9) no . . . .
C6 Fe1 C9 C10 -37.92(8) no . . . .
C9 Fe1 C6 C7 -81.14(8) no . . . .
C9 Fe1 C6 C10 37.79(7) no . . . .
C6 Fe1 C10 C6 -0.00(8) no . . . .
C6 Fe1 C10 C9 119.16(13) no . . . .
C10 Fe1 C6 C7 -118.92(13) no . . . .
C10 Fe1 C6 C10 0.00(8) no . . . .
C7 Fe1 C8 C7 -0.00(7) no . . . .
C7 Fe1 C8 C8 120.56(19) no . . . 3_656
C7 Fe1 C8 C9 -119.74(12) no . . . .
C8 Fe1 C7 C6 119.51(12) no . . . .
C8 Fe1 C7 C8 -0.00(7) no . . . .
C7 Fe1 C9 C8 37.37(7) no . . . .
C7 Fe1 C9 C10 -81.83(8) no . . . .
C9 Fe1 C7 C6 82.14(8) no . . . .
C9 Fe1 C7 C8 -37.37(7) no . . . .
C7 Fe1 C10 C6 -37.85(7) no . . . .
C7 Fe1 C10 C9 81.31(9) no . . . .
C10 Fe1 C7 C6 38.08(8) no . . . .
C10 Fe1 C7 C8 -81.43(8) no . . . .
C8 Fe1 C9 C8 0.00(8) no . . . .
C8 Fe1 C9 C10 -119.21(14) no . . . .
C9 Fe1 C8 C7 119.74(12) no . . . .
C9 Fe1 C8 C8 -119.7(2) no . . . 3_656
C9 Fe1 C8 C9 0.00(8) no . . . .
C8 Fe1 C10 C6 -81.57(9) no . . . .
C8 Fe1 C10 C9 37.59(8) no . . . .
C10 Fe1 C8 C7 81.87(9) no . . . .
C10 Fe1 C8 C8 -157.57(18) no . . . 3_656
C10 Fe1 C8 C9 -37.87(8) no . . . .
C9 Fe1 C10 C6 -119.16(14) no . . . .
C9 Fe1 C10 C9 0.00(9) no . . . .
C10 Fe1 C9 C8 119.21(15) no . . . .
C10 Fe1 C9 C10 0.00(9) no . . . .
Fe1 C1 C2 Fe1 0.0 no . . . .
Fe1 C1 C2 C3 -59.35(10) no . . . .
Fe1 C1 C5 Fe1 0.0 no . . . .
Fe1 C1 C5 C4 59.17(10) no . . . .
Fe1 C1 C5 B1 -115.13(15) no . . . .
C2 C1 C5 Fe1 -59.53(12) no . . . .
C2 C1 C5 C4 -0.36(18) no . . . .
C2 C1 C5 B1 -174.66(14) no . . . .
C5 C1 C2 Fe1 59.64(13) no . . . .
C5 C1 C2 C3 0.29(19) no . . . .
Fe1 C2 C3 Fe1 0.0 no . . . .
Fe1 C2 C3 C4 -59.07(10) no . . . .
C1 C2 C3 Fe1 58.97(12) no . . . .
C1 C2 C3 C4 -0.11(19) no . . . .
Fe1 C3 C4 Fe1 0.0 no . . . .
Fe1 C3 C4 C5 -59.31(10) no . . . .
C2 C3 C4 Fe1 59.19(12) no . . . .
C2 C3 C4 C5 -0.12(19) no . . . .
Fe1 C4 C5 Fe1 0.0 no . . . .
Fe1 C4 C5 C1 -58.96(9) no . . . .
Fe1 C4 C5 B1 115.24(15) no . . . .
C3 C4 C5 Fe1 59.25(12) no . . . .
C3 C4 C5 C1 0.29(18) no . . . .
C3 C4 C5 B1 174.50(14) no . . . .
Fe1 C5 B1 O1 98.99(18) no . . . .
Fe1 C5 B1 O2 -82.6(2) no . . . .
C1 C5 B1 O1 -175.06(15) no . . . .
C1 C5 B1 O2 3.4(3) no . . . .
C4 C5 B1 O1 11.8(3) no . . . .
C4 C5 B1 O2 -169.72(16) no . . . .
Fe1 C6 C7 Fe1 -0.0 no . . . .
Fe1 C6 C7 C8 59.97(10) no . . . .
Fe1 C6 C10 Fe1 -0.0 no . . . .
Fe1 C6 C10 C9 -59.50(10) no . . . .
C7 C6 C10 Fe1 59.82(12) no . . . .
C7 C6 C10 C9 0.32(18) no . . . .
C10 C6 C7 Fe1 -59.50(12) no . . . .
C10 C6 C7 C8 0.47(18) no . . . .
Fe1 C7 C8 Fe1 0.0 no . . . .
Fe1 C7 C8 C8 -121.60(14) no . . . 3_656
Fe1 C7 C8 C9 57.98(9) no . . . .
C6 C7 C8 Fe1 -59.06(12) no . . . .
C6 C7 C8 C8 179.34(13) no . . . 3_656
C6 C7 C8 C9 -1.08(17) no . . . .
Fe1 C8 C8 C7 89.94(19) no . . 3_656 3_656
Fe1 C8 C8 C9 -90.6(2) no . . 3_656 3_656
Fe1 C8 C9 Fe1 0.0 no . . . .
Fe1 C8 C9 C10 59.32(9) no . . . .
C7 C8 C8 Fe1 -89.9(2) no . . 3_656 3_656
C7 C8 C8 C9 -0.5(3) no . . 3_656 3_656
C7 C8 C9 Fe1 -58.04(11) no . . . .
C7 C8 C9 C10 1.28(17) no . . . .
C8 C8 C9 Fe1 121.55(16) no 3_656 . . .
C8 C8 C9 C10 -179.14(14) no 3_656 . . .
C9 C8 C8 Fe1 90.6(3) no . . 3_656 3_656
C9 C8 C8 C7 0.5(3) no . . 3_656 3_656
Fe1 C9 C10 Fe1 0.0 no . . . .
Fe1 C9 C10 C6 59.24(10) no . . . .
C8 C9 C10 Fe1 -60.23(12) no . . . .
C8 C9 C10 C6 -0.99(18) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
O1 C4 3.120(2) no . .
O1 C9 3.567(2) no . 3_656
O2 C1 3.118(3) no . .
O2 C6 3.558(3) no . 3_656
O2 C7 3.224(2) no . 3_656
O2 C8 3.454(3) no . 3_656
C7 C9 3.156(3) no . 3_656
C8 B1 3.374(3) no . 3_656
O1 O2 3.491(2) no . 1_655
O1 O2 2.7936(19) no . 3_757
O1 C1 3.558(3) no . 1_655
O1 C6 3.292(3) no . 1_656
O2 O1 3.491(2) no . 1_455
O2 O1 2.7936(19) no . 3_757
O2 O2 3.4934(19) no . 3_757
O2 C7 3.486(3) no . 1_556
O2 C10 3.565(2) no . 1_656
C1 O1 3.558(3) no . 1_455
C2 C10 3.574(3) no . 4_555
C3 C6 3.585(3) no . 4_555
C6 O1 3.292(3) no . 1_454
C6 C3 3.585(3) no . 4_454
C7 O2 3.486(3) no . 1_554
C10 O2 3.565(2) no . 1_454
C10 C2 3.574(3) no . 4_454
O1 H2 3.0415 no . .
O1 H4 2.9738 no . .
O2 H1 2.3369 no . .
O2 H1A 2.9596 no . .
O2 H7 3.3854 no . 3_656
C1 H2 2.6953 no . .
C1 H3 3.2193 no . .
C1 H4 3.2140 no . .
C1 H9 3.4336 no . .
C2 H4 3.2132 no . .
C2 H10 3.3546 no . .
C3 H1A 3.2172 no . .
C3 H6 3.3658 no . .
C4 H1A 3.2139 no . .
C4 H2A 3.2155 no . .
C4 H7 3.4763 no . .
C5 H1 3.2313 no . .
C5 H2 2.5356 no . .
C5 H2A 3.2432 no . .
C5 H3 3.2398 no . .
C6 H3 3.3780 no . .
C6 H9 3.2287 no . .
C7 H2 3.0854 no . 3_656
C7 H4 3.4752 no . .
C7 H9 3.2248 no . .
C7 H9 3.0009 no . 3_656
C7 H10 3.2260 no . .
C8 H2 3.4146 no . 3_656
C8 H6 3.2355 no . .
C8 H7 2.8865 no . 3_656
C8 H9 2.8754 no . 3_656
C8 H10 3.2348 no . .
C9 H1 3.5964 no . 3_656
C9 H1A 3.4329 no . .
C9 H6 3.2295 no . .
C9 H7 3.2245 no . .
C9 H7 3.0048 no . 3_656
C10 H2A 3.3608 no . .
C10 H7 3.2255 no . .
B1 H1A 2.9476 no . .
B1 H4 2.9627 no . .
H1 H2 3.1333 no . .
H2 H1A 2.3464 no . .
H2 H7 3.0252 no . 3_656
H1A H2A 2.5377 no . .
H1A H9 3.2942 no . .
H2A H3 2.5399 no . .
H2A H10 3.1998 no . .
H3 H4 2.5316 no . .
H3 H6 3.2166 no . .
H4 H7 3.3523 no . .
H6 H7 2.5403 no . .
H6 H10 2.5492 no . .
H7 H9 2.5718 no . 3_656
H9 H10 2.5441 no . .
Fe1 H4 3.2451 no . 1_455
O1 H1 3.1253 no . 3_757
O1 H2 2.6769 no . 1_655
O1 H2 3.3256 no . 3_757
O1 H1A 2.7499 no . 1_655
O1 H3 3.4913 no . 4_555
O1 H6 3.0417 no . 1_656
O1 H7 2.9141 no . 3_756
O1 H9 2.8709 no . 1_655
O2 H1 3.3572 no . 1_455
O2 H1 1.9653 no . 3_757
O2 H2 3.2513 no . 3_657
O2 H6 3.2995 no . 1_556
O2 H7 2.9376 no . 1_556
O2 H10 3.3468 no . 1_656
C1 H2A 3.1039 no . 4_555
C1 H3 3.0841 no . 4_455
C1 H4 2.8541 no . 1_455
C1 H10 3.4557 no . 4_555
C2 H3 3.5240 no . 4_455
C2 H4 2.8529 no . 1_455
C2 H6 3.5192 no . 4_555
C2 H10 2.8495 no . 4_555
C3 H1A 3.2767 no . 4_554
C3 H6 2.9080 no . 4_555
C3 H10 3.3818 no . 4_555
C4 H1A 3.1704 no . 1_655
C4 H2A 3.1804 no . 1_655
C4 H3 3.0602 no . 4_555
C4 H6 3.4545 no . 4_555
C4 H9 3.1338 no . 1_655
C4 H10 3.2584 no . 1_655
C5 H2A 3.2005 no . 4_555
C5 H3 3.1160 no . 4_555
C6 H1 3.0574 no . 1_454
C6 H2 3.2587 no . 1_554
C6 H3 3.5155 no . 4_454
C7 H1 3.5237 no . 1_454
C7 H1 3.4961 no . 3_756
C7 H2 3.3560 no . 1_554
C7 H9 3.1059 no . 1_655
C7 H10 3.3295 no . 1_655
C9 H4 2.8632 no . 1_455
C9 H7 2.8237 no . 1_455
C9 H9 3.0520 no . 3_556
C10 H1 3.4988 no . 1_454
C10 H2A 3.5289 no . 4_454
C10 H4 2.9131 no . 1_455
C10 H7 2.9661 no . 1_455
B1 H1 2.9478 no . 3_757
B1 H1A 3.5525 no . 1_655
B1 H2A 3.5750 no . 4_555
B1 H3 3.4753 no . 4_555
B1 H9 3.4936 no . 1_655
B1 H10 3.5906 no . 1_656
H1 O1 3.1253 no . 3_757
H1 O2 3.3572 no . 1_655
H1 O2 1.9653 no . 3_757
H1 C6 3.0574 no . 1_656
H1 C7 3.5237 no . 1_656
H1 C7 3.4961 no . 3_756
H1 C10 3.4988 no . 1_656
H1 B1 2.9478 no . 3_757
H1 H1 2.5384 no . 3_757
H1 H2 2.6274 no . 1_655
H1 H2 2.5422 no . 3_757
H1 H1A 3.3185 no . 1_655
H1 H6 3.0311 no . 1_656
H1 H7 2.7380 no . 3_756
H1 H9 3.3933 no . 1_655
H2 O1 2.6769 no . 1_455
H2 O1 3.3256 no . 3_757
H2 O2 3.2513 no . 3_657
H2 C6 3.2587 no . 1_556
H2 C7 3.3560 no . 1_556
H2 H1 2.6274 no . 1_455
H2 H1 2.5422 no . 3_757
H2 H2 3.0837 no . 3_657
H2 H6 2.8325 no . 1_556
H2 H7 3.0285 no . 1_556
H1A O1 2.7499 no . 1_455
H1A C3 3.2767 no . 4_455
H1A C4 3.1704 no . 1_455
H1A B1 3.5525 no . 1_455
H1A H1 3.3185 no . 1_455
H1A H2A 3.1141 no . 4_555
H1A H3 2.4030 no . 4_455
H1A H4 2.5151 no . 1_455
H1A H6 2.9506 no . 1_556
H2A C1 3.1039 no . 4_454
H2A C4 3.1804 no . 1_455
H2A C5 3.2005 no . 4_454
H2A C10 3.5289 no . 4_555
H2A B1 3.5750 no . 4_454
H2A H1A 3.1141 no . 4_454
H2A H3 3.4666 no . 1_455
H2A H3 3.3123 no . 4_455
H2A H4 2.5204 no . 1_455
H2A H6 3.1984 no . 4_455
H2A H10 2.6969 no . 4_555
H3 O1 3.4913 no . 4_454
H3 C1 3.0841 no . 4_554
H3 C2 3.5240 no . 4_554
H3 C4 3.0602 no . 4_454
H3 C5 3.1160 no . 4_454
H3 C6 3.5155 no . 4_555
H3 B1 3.4753 no . 4_454
H3 H1A 2.4030 no . 4_554
H3 H2A 3.4666 no . 1_655
H3 H2A 3.3123 no . 4_554
H3 H4 3.0779 no . 4_454
H3 H6 2.7296 no . 4_555
H3 H10 3.4681 no . 1_655
H4 Fe1 3.2451 no . 1_655
H4 C1 2.8541 no . 1_655
H4 C2 2.8529 no . 1_655
H4 C9 2.8632 no . 1_655
H4 C10 2.9131 no . 1_655
H4 H1A 2.5151 no . 1_655
H4 H2A 2.5204 no . 1_655
H4 H3 3.0779 no . 4_555
H4 H9 2.5010 no . 1_655
H4 H10 2.6124 no . 1_655
H6 O1 3.0417 no . 1_454
H6 O2 3.2995 no . 1_554
H6 C2 3.5192 no . 4_454
H6 C3 2.9080 no . 4_454
H6 C4 3.4545 no . 4_454
H6 H1 3.0311 no . 1_454
H6 H2 2.8325 no . 1_554
H6 H1A 2.9506 no . 1_554
H6 H2A 3.1984 no . 4_554
H6 H3 2.7296 no . 4_454
H6 H10 3.4225 no . 1_655
H7 O1 2.9141 no . 3_756
H7 O2 2.9376 no . 1_554
H7 C9 2.8237 no . 1_655
H7 C10 2.9661 no . 1_655
H7 H1 2.7380 no . 3_756
H7 H2 3.0285 no . 1_554
H7 H9 2.4470 no . 1_655
H7 H10 2.7245 no . 1_655
H9 O1 2.8709 no . 1_455
H9 C4 3.1338 no . 1_455
H9 C7 3.1059 no . 1_455
H9 C9 3.0520 no . 3_556
H9 B1 3.4936 no . 1_455
H9 H1 3.3933 no . 1_455
H9 H4 2.5010 no . 1_455
H9 H7 2.4470 no . 1_455
H9 H9 2.4118 no . 3_556
H10 O2 3.3468 no . 1_454
H10 C1 3.4557 no . 4_454
H10 C2 2.8495 no . 4_454
H10 C3 3.3818 no . 4_454
H10 C4 3.2584 no . 1_455
H10 C7 3.3295 no . 1_455
H10 B1 3.5906 no . 1_454
H10 H2A 2.6969 no . 4_454
H10 H3 3.4681 no . 1_455
H10 H4 2.6124 no . 1_455
H10 H6 3.4225 no . 1_455
H10 H7 2.7245 no . 1_455

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1 H1 O2 . . 3_757 2.7936(19) 0.840 1.965 168.5 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
_database_code_depnum_ccdc_archive 'CCDC 982376'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_(FcB(OH)2)2_THF_Hex

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C68 H76 B6 Fe6 O14'
_chemical_formula_moiety         '3(C20 H20 B2 Fe2 O4), 2(C4 H8 O)'
_chemical_formula_weight         1517.28
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-Y,1/2+Z
5 1/2+X,1/2+Y,+Z
6 1/2-X,1/2+Y,1/2-Z
7 1/2-X,1/2-Y,-Z
8 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   29.2155(6)
_cell_length_b                   8.77877(16)
_cell_length_c                   27.5805(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 114.5886(7)
_cell_angle_gamma                90.0000
_cell_volume                     6432.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    40027
_cell_measurement_theta_min      3.06
_cell_measurement_theta_max      27.49
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3128.00
_exptl_absorpt_coefficient_mu    1.383
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.825
_exptl_absorpt_correction_T_max  0.959

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      123
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            54004
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             7375
_reflns_number_gt                6633
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0324
_refine_ls_wR_factor_ref         0.0880
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7375
_refine_ls_number_parameters     430
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0504P)²+5.4472P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.002
_refine_diff_density_max         1.080
_refine_diff_density_min         -0.470
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
B B 0.0013 0.0007
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Fe Fe 0.3463 0.8444
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.479960(9) 0.43767(3) 0.612090(9) 0.01807(7) Uani 1.0 8 d . . .
Fe2 Fe 0.656974(9) 0.23252(3) 0.705586(9) 0.01671(7) Uani 1.0 8 d . . .
Fe3 Fe 0.292883(10) 0.25312(3) 0.435289(10) 0.01986(8) Uani 1.0 8 d . . .
O1 O 0.48286(5) 0.81677(16) 0.54803(5) 0.0265(3) Uani 1.0 8 d . . .
O2 O 0.39775(5) 0.75176(14) 0.50460(5) 0.0225(3) Uani 1.0 8 d . . .
O3 O 0.57352(5) -0.09235(15) 0.62664(5) 0.0243(3) Uani 1.0 8 d . . .
O4 O 0.57443(4) 0.06144(15) 0.55727(5) 0.0226(3) Uani 1.0 8 d . . .
O5 O 0.22635(4) 0.64640(14) 0.44182(5) 0.0203(3) Uani 1.0 8 d . . .
O6 O 0.31000(4) 0.65936(14) 0.50551(5) 0.0197(3) Uani 1.0 8 d . . .
O7 O 0.15040(6) 0.5547(2) 0.34962(6) 0.0447(5) Uani 1.0 8 d . . .
C1 C 0.41498(7) 0.5424(2) 0.60625(7) 0.0226(4) Uani 1.0 8 d . . .
C2 C 0.43965(7) 0.4715(3) 0.65713(8) 0.0269(4) Uani 1.0 8 d . . .
C3 C 0.48880(7) 0.5350(3) 0.68245(7) 0.0264(4) Uani 1.0 8 d . . .
C4 C 0.49466(7) 0.6447(2) 0.64779(7) 0.0229(4) Uani 1.0 8 d . . .
C5 C 0.44883(6) 0.6515(2) 0.59973(7) 0.0200(4) Uani 1.0 8 d . . .
C6 C 0.46732(7) 0.2446(3) 0.56584(8) 0.0289(5) Uani 1.0 8 d . . .
C7 C 0.50233(7) 0.2145(3) 0.61917(8) 0.0247(4) Uani 1.0 8 d . . .
C8 C 0.54437(6) 0.3148(2) 0.63191(7) 0.0197(4) Uani 1.0 8 d . . .
C9 C 0.53486(7) 0.4062(3) 0.58568(7) 0.0232(4) Uani 1.0 8 d . . .
C10 C 0.48726(7) 0.3623(3) 0.54519(7) 0.0277(4) Uani 1.0 8 d . . .
C11 C 0.59924(7) 0.2326(2) 0.72896(7) 0.0228(4) Uani 1.0 8 d . . .
C12 C 0.64395(7) 0.2867(3) 0.77108(7) 0.0280(4) Uani 1.0 8 d . . .
C13 C 0.66028(7) 0.4174(3) 0.75234(8) 0.0283(4) Uani 1.0 8 d . . .
C14 C 0.62580(7) 0.4445(2) 0.69859(8) 0.0238(4) Uani 1.0 8 d . . .
C15 C 0.58743(6) 0.3302(2) 0.68359(7) 0.0190(4) Uani 1.0 8 d . . .
C16 C 0.72085(7) 0.2213(3) 0.69180(8) 0.0263(4) Uani 1.0 8 d . . .
C17 C 0.67696(6) 0.2031(2) 0.64351(7) 0.0214(4) Uani 1.0 8 d . . .
C18 C 0.64949(6) 0.07223(19) 0.64862(7) 0.0190(4) Uani 1.0 8 d . . .
C19 C 0.67787(7) 0.0126(2) 0.70121(7) 0.0233(4) Uani 1.0 8 d . . .
C20 C 0.72138(7) 0.1032(3) 0.72740(7) 0.0272(4) Uani 1.0 8 d . . .
C21 C 0.26652(7) 0.4154(2) 0.37733(7) 0.0228(4) Uani 1.0 8 d . . .
C22 C 0.29897(8) 0.3127(2) 0.36658(7) 0.0264(4) Uani 1.0 8 d . . .
C23 C 0.34689(7) 0.3184(2) 0.41018(8) 0.0264(4) Uani 1.0 8 d . . .
C24 C 0.34433(7) 0.4234(2) 0.44798(8) 0.0237(4) Uani 1.0 8 d . . .
C25 C 0.29432(6) 0.48624(18) 0.42828(7) 0.0171(3) Uani 1.0 8 d . . .
C26 C 0.31345(16) 0.0427(3) 0.46675(16) 0.0706(12) Uani 1.0 8 d . . .
C27 C 0.31039(9) 0.1439(3) 0.50589(10) 0.0447(7) Uani 1.0 8 d . . .
C28 C 0.26009(7) 0.1976(2) 0.48632(7) 0.0241(4) Uani 1.0 8 d . . .
C29 C 0.23305(10) 0.1311(3) 0.43512(10) 0.0435(6) Uani 1.0 8 d . . .
C30 C 0.26631(17) 0.0359(3) 0.42367(16) 0.0712(12) Uani 1.0 8 d . . .
C31 C 0.10615(9) 0.5147(3) 0.35700(11) 0.0496(7) Uani 1.0 8 d . . .
C32 C 0.06154(9) 0.5568(4) 0.30626(10) 0.0489(7) Uani 1.0 8 d . . .
C33 C 0.08285(11) 0.6670(4) 0.27889(11) 0.0615(9) Uani 1.0 8 d . . .
C34 C 0.13803(11) 0.6898(5) 0.31641(11) 0.0630(8) Uani 1.0 8 d . . .
B1 B 0.44198(8) 0.7413(3) 0.54886(8) 0.0196(4) Uani 1.0 8 d . . .
B2 B 0.59681(7) 0.0140(3) 0.60911(8) 0.0193(4) Uani 1.0 8 d . . .
B3 B 0.27524(7) 0.5994(2) 0.45900(7) 0.0165(4) Uani 1.0 8 d . . .
H1 H 0.4748 0.8579 0.5181 0.0318 Uiso 1.0 8 calc R . .
H2 H 0.3745 0.7138 0.5110 0.0271 Uiso 1.0 8 calc R . .
H3 H 0.5460 -0.1166 0.6017 0.0291 Uiso 1.0 8 calc R . .
H4 H 0.5933 0.1239 0.5514 0.0271 Uiso 1.0 8 calc R . .
H5 H 0.2083 0.5986 0.4140 0.0243 Uiso 1.0 8 calc R . .
H6 H 0.2958 0.7217 0.5179 0.0237 Uiso 1.0 8 calc R . .
H31A H 0.1051 0.5711 0.3876 0.0595 Uiso 1.0 8 calc R . .
H31B H 0.1059 0.4041 0.3640 0.0595 Uiso 1.0 8 calc R . .
H32A H 0.0349 0.6058 0.3142 0.0587 Uiso 1.0 8 calc R . .
H32B H 0.0473 0.4657 0.2838 0.0587 Uiso 1.0 8 calc R . .
H33A H 0.0646 0.7651 0.2721 0.0738 Uiso 1.0 8 calc R . .
H33B H 0.0798 0.6247 0.2444 0.0738 Uiso 1.0 8 calc R . .
H34A H 0.1592 0.6973 0.2963 0.0755 Uiso 1.0 8 calc R . .
H34B H 0.1426 0.7831 0.3381 0.0755 Uiso 1.0 8 calc R . .
H1A H 0.3817 0.5211 0.5809 0.0272 Uiso 1.0 8 calc R . .
H2A H 0.4258 0.3954 0.6715 0.0322 Uiso 1.0 8 calc R . .
H3A H 0.5135 0.5084 0.7168 0.0317 Uiso 1.0 8 calc R . .
H4A H 0.5240 0.7040 0.6550 0.0275 Uiso 1.0 8 calc R . .
H6A H 0.4360 0.1944 0.5473 0.0346 Uiso 1.0 8 calc R . .
H7 H 0.4985 0.1405 0.6423 0.0296 Uiso 1.0 8 calc R . .
H9 H 0.5565 0.4828 0.5825 0.0278 Uiso 1.0 8 calc R . .
H10 H 0.4716 0.4046 0.5104 0.0332 Uiso 1.0 8 calc R . .
H11 H 0.5803 0.1462 0.7306 0.0274 Uiso 1.0 8 calc R . .
H12 H 0.6601 0.2432 0.8056 0.0336 Uiso 1.0 8 calc R . .
H13 H 0.6893 0.4767 0.7723 0.0339 Uiso 1.0 8 calc R . .
H14 H 0.6279 0.5246 0.6765 0.0285 Uiso 1.0 8 calc R . .
H16 H 0.7455 0.2988 0.6990 0.0315 Uiso 1.0 8 calc R . .
H17 H 0.6674 0.2666 0.6130 0.0257 Uiso 1.0 8 calc R . .
H19 H 0.6689 -0.0739 0.7161 0.0280 Uiso 1.0 8 calc R . .
H20 H 0.7465 0.0880 0.7625 0.0326 Uiso 1.0 8 calc R . .
H21 H 0.2322 0.4340 0.3546 0.0274 Uiso 1.0 8 calc R . .
H22 H 0.2900 0.2513 0.3356 0.0317 Uiso 1.0 8 calc R . .
H23 H 0.3757 0.2616 0.4135 0.0317 Uiso 1.0 8 calc R . .
H24 H 0.3713 0.4483 0.4810 0.0284 Uiso 1.0 8 calc R . .
H26 H 0.3427 -0.0110 0.4696 0.0847 Uiso 1.0 8 calc R . .
H27 H 0.3371 0.1703 0.5389 0.0536 Uiso 1.0 8 calc R . .
H29 H 0.1986 0.1479 0.4125 0.0522 Uiso 1.0 8 calc R . .
H30 H 0.2580 -0.0225 0.3922 0.0854 Uiso 1.0 8 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Fe1 C1 2.054(2) yes . .
Fe1 C2 2.058(3) yes . .
Fe1 C3 2.036(2) yes . .
Fe1 C4 2.0262(19) yes . .
Fe1 C5 2.0519(18) yes . .
Fe1 C6 2.060(2) yes . .
Fe1 C7 2.049(2) yes . .
Fe1 C8 2.0364(18) yes . .
Fe1 C9 2.038(3) yes . .
Fe1 C10 2.053(3) yes . .
Fe2 C11 2.041(3) yes . .
Fe2 C12 2.051(3) yes . .
Fe2 C13 2.050(2) yes . .
Fe2 C14 2.0450(19) yes . .
Fe2 C15 2.0509(18) yes . .
Fe2 C16 2.056(3) yes . .
Fe2 C17 2.042(3) yes . .
Fe2 C18 2.0520(19) yes . .
Fe2 C19 2.044(2) yes . .
Fe2 C20 2.061(2) yes . .
Fe3 C21 2.0379(18) yes . .
Fe3 C22 2.044(3) yes . .
Fe3 C23 2.051(3) yes . .
Fe3 C24 2.044(2) yes . .
Fe3 C25 2.0577(16) yes . .
Fe3 C26 2.023(3) yes . .
Fe3 C27 2.036(3) yes . .
Fe3 C28 2.064(3) yes . .
Fe3 C29 2.049(3) yes . .
Fe3 C30 2.033(3) yes . .
O1 B1 1.374(3) yes . .
O2 B1 1.362(2) yes . .
O3 B2 1.358(3) yes . .
O4 B2 1.366(3) yes . .
O5 B3 1.368(3) yes . .
O6 B3 1.3675(19) yes . .
O7 C31 1.434(4) yes . .
O7 C34 1.450(4) yes . .
C1 C2 1.426(3) yes . .
C1 C5 1.441(3) yes . .
C2 C3 1.424(3) yes . .
C3 C4 1.416(3) yes . .
C4 C5 1.441(2) yes . .
C5 B1 1.548(3) yes . .
C6 C7 1.424(3) yes . .
C6 C10 1.417(4) yes . .
C7 C8 1.431(3) yes . .
C8 C9 1.433(3) yes . .
C8 C15 1.463(2) yes . .
C9 C10 1.427(3) yes . .
C11 C12 1.421(3) yes . .
C11 C15 1.435(3) yes . .
C12 C13 1.420(3) yes . .
C13 C14 1.423(3) yes . .
C14 C15 1.431(3) yes . .
C16 C17 1.422(3) yes . .
C16 C20 1.423(3) yes . .
C17 C18 1.442(3) yes . .
C18 C19 1.437(3) yes . .
C18 B2 1.556(3) yes . .
C19 C20 1.417(3) yes . .
C21 C22 1.426(4) yes . .
C21 C25 1.439(3) yes . .
C22 C23 1.417(3) yes . .
C23 C24 1.417(3) yes . .
C24 C25 1.440(3) yes . .
C25 B3 1.552(3) yes . .
C26 C27 1.429(5) yes . .
C26 C30 1.397(6) yes . .
C27 C28 1.419(3) yes . .
C28 C28 1.461(3) yes . 7_556
C28 C29 1.425(3) yes . .
C29 C30 1.413(6) yes . .
C31 C32 1.509(3) yes . .
C32 C33 1.511(5) yes . .
C33 C34 1.524(4) yes . .
O1 H1 0.840 no . .
O2 H2 0.840 no . .
O3 H3 0.840 no . .
O4 H4 0.840 no . .
O5 H5 0.840 no . .
O6 H6 0.840 no . .
C1 H1A 0.950 no . .
C2 H2A 0.950 no . .
C3 H3A 0.950 no . .
C4 H4A 0.950 no . .
C6 H6A 0.950 no . .
C7 H7 0.950 no . .
C9 H9 0.950 no . .
C10 H10 0.950 no . .
C11 H11 0.950 no . .
C12 H12 0.950 no . .
C13 H13 0.950 no . .
C14 H14 0.950 no . .
C16 H16 0.950 no . .
C17 H17 0.950 no . .
C19 H19 0.950 no . .
C20 H20 0.950 no . .
C21 H21 0.950 no . .
C22 H22 0.950 no . .
C23 H23 0.950 no . .
C24 H24 0.950 no . .
C26 H26 0.950 no . .
C27 H27 0.950 no . .
C29 H29 0.950 no . .
C30 H30 0.950 no . .
C31 H31A 0.990 no . .
C31 H31B 0.990 no . .
C32 H32A 0.990 no . .
C32 H32B 0.990 no . .
C33 H33A 0.990 no . .
C33 H33B 0.990 no . .
C34 H34A 0.990 no . .
C34 H34B 0.990 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C1 Fe1 C2 40.59(8) yes . . .
C1 Fe1 C3 68.50(8) yes . . .
C1 Fe1 C4 68.83(8) yes . . .
C1 Fe1 C5 41.09(8) yes . . .
C1 Fe1 C6 113.44(8) yes . . .
C1 Fe1 C7 133.08(9) yes . . .
C1 Fe1 C8 168.11(9) yes . . .
C1 Fe1 C9 150.67(8) yes . . .
C1 Fe1 C10 120.79(7) yes . . .
C2 Fe1 C3 40.69(8) yes . . .
C2 Fe1 C4 68.66(9) yes . . .
C2 Fe1 C5 69.08(9) yes . . .
C2 Fe1 C6 119.48(9) yes . . .
C2 Fe1 C7 108.68(9) yes . . .
C2 Fe1 C8 127.68(8) yes . . .
C2 Fe1 C9 165.60(7) yes . . .
C2 Fe1 C10 152.67(8) yes . . .
C3 Fe1 C4 40.81(9) yes . . .
C3 Fe1 C5 69.26(8) yes . . .
C3 Fe1 C6 148.69(9) yes . . .
C3 Fe1 C7 113.68(9) yes . . .
C3 Fe1 C8 103.29(8) yes . . .
C3 Fe1 C9 126.23(8) yes . . .
C3 Fe1 C10 166.50(9) yes . . .
C4 Fe1 C5 41.38(6) yes . . .
C4 Fe1 C6 170.41(10) yes . . .
C4 Fe1 C7 144.76(7) yes . . .
C4 Fe1 C8 111.06(7) yes . . .
C4 Fe1 C9 104.83(9) yes . . .
C4 Fe1 C10 130.21(9) yes . . .
C5 Fe1 C6 134.19(7) yes . . .
C5 Fe1 C7 173.02(7) yes . . .
C5 Fe1 C8 145.63(8) yes . . .
C5 Fe1 C9 115.15(9) yes . . .
C5 Fe1 C10 110.50(8) yes . . .
C6 Fe1 C7 40.55(7) yes . . .
C6 Fe1 C8 68.78(7) yes . . .
C6 Fe1 C9 68.42(9) yes . . .
C6 Fe1 C10 40.29(9) yes . . .
C7 Fe1 C8 41.01(8) yes . . .
C7 Fe1 C9 68.73(9) yes . . .
C7 Fe1 C10 68.23(9) yes . . .
C8 Fe1 C9 41.18(8) yes . . .
C8 Fe1 C10 68.93(8) yes . . .
C9 Fe1 C10 40.84(7) yes . . .
C11 Fe2 C12 40.64(7) yes . . .
C11 Fe2 C13 68.28(9) yes . . .
C11 Fe2 C14 68.61(9) yes . . .
C11 Fe2 C15 41.07(8) yes . . .
C11 Fe2 C16 172.49(7) yes . . .
C11 Fe2 C17 145.79(7) yes . . .
C11 Fe2 C18 113.79(8) yes . . .
C11 Fe2 C19 108.99(9) yes . . .
C11 Fe2 C20 133.01(8) yes . . .
C12 Fe2 C13 40.51(9) yes . . .
C12 Fe2 C14 68.50(9) yes . . .
C12 Fe2 C15 68.87(8) yes . . .
C12 Fe2 C16 133.58(8) yes . . .
C12 Fe2 C17 172.00(8) yes . . .
C12 Fe2 C18 146.49(9) yes . . .
C12 Fe2 C19 116.15(9) yes . . .
C12 Fe2 C20 110.61(8) yes . . .
C13 Fe2 C14 40.68(8) yes . . .
C13 Fe2 C15 68.69(7) yes . . .
C13 Fe2 C16 110.21(9) yes . . .
C13 Fe2 C17 132.25(9) yes . . .
C13 Fe2 C18 170.63(8) yes . . .
C13 Fe2 C19 148.01(7) yes . . .
C13 Fe2 C20 117.00(7) yes . . .
C14 Fe2 C15 40.89(8) yes . . .
C14 Fe2 C16 115.41(9) yes . . .
C14 Fe2 C17 107.90(9) yes . . .
C14 Fe2 C18 130.56(7) yes . . .
C14 Fe2 C19 170.48(7) yes . . .
C14 Fe2 C20 147.68(8) yes . . .
C15 Fe2 C16 146.00(8) yes . . .
C15 Fe2 C17 113.49(7) yes . . .
C15 Fe2 C18 106.47(7) yes . . .
C15 Fe2 C19 131.39(8) yes . . .
C15 Fe2 C20 171.24(8) yes . . .
C16 Fe2 C17 40.60(7) yes . . .
C16 Fe2 C18 68.97(8) yes . . .
C16 Fe2 C19 68.12(9) yes . . .
C16 Fe2 C20 40.44(9) yes . . .
C17 Fe2 C18 41.23(8) yes . . .
C17 Fe2 C19 68.55(8) yes . . .
C17 Fe2 C20 68.31(8) yes . . .
C18 Fe2 C19 41.08(7) yes . . .
C18 Fe2 C20 68.86(7) yes . . .
C19 Fe2 C20 40.38(8) yes . . .
C21 Fe3 C22 40.89(9) yes . . .
C21 Fe3 C23 68.45(8) yes . . .
C21 Fe3 C24 68.54(7) yes . . .
C21 Fe3 C25 41.14(7) yes . . .
C21 Fe3 C26 157.31(13) yes . . .
C21 Fe3 C27 160.41(10) yes . . .
C21 Fe3 C28 124.68(9) yes . . .
C21 Fe3 C29 108.67(9) yes . . .
C21 Fe3 C30 122.48(11) yes . . .
C22 Fe3 C23 40.49(8) yes . . .
C22 Fe3 C24 68.29(9) yes . . .
C22 Fe3 C25 69.22(8) yes . . .
C22 Fe3 C26 120.43(16) yes . . .
C22 Fe3 C27 157.42(11) yes . . .
C22 Fe3 C28 159.57(8) yes . . .
C22 Fe3 C29 122.35(9) yes . . .
C22 Fe3 C30 105.59(15) yes . . .
C23 Fe3 C24 40.48(9) yes . . .
C23 Fe3 C25 69.02(8) yes . . .
C23 Fe3 C26 105.48(16) yes . . .
C23 Fe3 C27 122.15(9) yes . . .
C23 Fe3 C28 159.55(7) yes . . .
C23 Fe3 C29 157.05(10) yes . . .
C23 Fe3 C30 120.37(17) yes . . .
C24 Fe3 C25 41.11(7) yes . . .
C24 Fe3 C26 121.89(13) yes . . .
C24 Fe3 C27 107.85(9) yes . . .
C24 Fe3 C28 124.96(9) yes . . .
C24 Fe3 C29 161.59(11) yes . . .
C24 Fe3 C30 156.64(16) yes . . .
C25 Fe3 C26 159.14(11) yes . . .
C25 Fe3 C27 123.48(9) yes . . .
C25 Fe3 C28 109.43(8) yes . . .
C25 Fe3 C29 124.80(9) yes . . .
C25 Fe3 C30 159.93(12) yes . . .
C26 Fe3 C27 41.23(15) yes . . .
C26 Fe3 C28 68.34(16) yes . . .
C26 Fe3 C29 67.93(15) yes . . .
C26 Fe3 C30 40.27(14) yes . . .
C27 Fe3 C28 40.49(9) yes . . .
C27 Fe3 C29 68.30(10) yes . . .
C27 Fe3 C30 68.68(14) yes . . .
C28 Fe3 C29 40.54(9) yes . . .
C28 Fe3 C30 68.32(16) yes . . .
C29 Fe3 C30 40.51(17) yes . . .
C31 O7 C34 106.7(2) yes . . .
Fe1 C1 C2 69.85(13) yes . . .
Fe1 C1 C5 69.36(12) yes . . .
C2 C1 C5 108.72(15) yes . . .
Fe1 C2 C1 69.57(14) yes . . .
Fe1 C2 C3 68.83(14) yes . . .
C1 C2 C3 107.77(19) yes . . .
Fe1 C3 C2 70.48(13) yes . . .
Fe1 C3 C4 69.22(12) yes . . .
C2 C3 C4 108.41(15) yes . . .
Fe1 C4 C3 69.97(11) yes . . .
Fe1 C4 C5 70.27(10) yes . . .
C3 C4 C5 108.79(17) yes . . .
Fe1 C5 C1 69.54(11) yes . . .
Fe1 C5 C4 68.35(10) yes . . .
Fe1 C5 B1 119.85(15) yes . . .
C1 C5 C4 106.31(16) yes . . .
C1 C5 B1 127.96(14) yes . . .
C4 C5 B1 125.11(18) yes . . .
Fe1 C6 C7 69.29(12) yes . . .
Fe1 C6 C10 69.59(12) yes . . .
C7 C6 C10 108.17(16) yes . . .
Fe1 C7 C6 70.16(11) yes . . .
Fe1 C7 C8 69.03(11) yes . . .
C6 C7 C8 108.28(19) yes . . .
Fe1 C8 C7 69.95(11) yes . . .
Fe1 C8 C9 69.45(11) yes . . .
Fe1 C8 C15 122.44(14) yes . . .
C7 C8 C9 107.30(14) yes . . .
C7 C8 C15 126.75(18) yes . . .
C9 C8 C15 125.80(17) yes . . .
Fe1 C9 C8 69.37(13) yes . . .
Fe1 C9 C10 70.17(13) yes . . .
C8 C9 C10 108.05(18) yes . . .
Fe1 C10 C6 70.12(13) yes . . .
Fe1 C10 C9 68.99(12) yes . . .
C6 C10 C9 108.20(16) yes . . .
Fe2 C11 C12 70.06(13) yes . . .
Fe2 C11 C15 69.84(13) yes . . .
C12 C11 C15 108.59(17) yes . . .
Fe2 C12 C11 69.31(13) yes . . .
Fe2 C12 C13 69.72(13) yes . . .
C11 C12 C13 107.85(16) yes . . .
Fe2 C13 C12 69.77(12) yes . . .
Fe2 C13 C14 69.47(12) yes . . .
C12 C13 C14 108.33(16) yes . . .
Fe2 C14 C13 69.86(11) yes . . .
Fe2 C14 C15 69.77(10) yes . . .
C13 C14 C15 108.30(18) yes . . .
Fe2 C15 C8 126.44(15) yes . . .
Fe2 C15 C11 69.10(11) yes . . .
Fe2 C15 C14 69.33(10) yes . . .
C8 C15 C11 126.26(17) yes . . .
C8 C15 C14 126.81(18) yes . . .
C11 C15 C14 106.93(14) yes . . .
Fe2 C16 C17 69.18(13) yes . . .
Fe2 C16 C20 69.97(14) yes . . .
C17 C16 C20 108.13(17) yes . . .
Fe2 C17 C16 70.22(13) yes . . .
Fe2 C17 C18 69.75(12) yes . . .
C16 C17 C18 108.64(16) yes . . .
Fe2 C18 C17 69.02(11) yes . . .
Fe2 C18 C19 69.15(11) yes . . .
Fe2 C18 B2 121.37(14) yes . . .
C17 C18 C19 106.15(14) yes . . .
C17 C18 B2 128.45(15) yes . . .
C19 C18 B2 125.06(18) yes . . .
Fe2 C19 C18 69.77(11) yes . . .
Fe2 C19 C20 70.48(12) yes . . .
C18 C19 C20 109.17(17) yes . . .
Fe2 C20 C16 69.59(12) yes . . .
Fe2 C20 C19 69.15(11) yes . . .
C16 C20 C19 107.90(15) yes . . .
Fe3 C21 C22 69.77(11) yes . . .
Fe3 C21 C25 70.16(10) yes . . .
C22 C21 C25 108.80(15) yes . . .
Fe3 C22 C21 69.34(13) yes . . .
Fe3 C22 C23 70.03(13) yes . . .
C21 C22 C23 108.01(17) yes . . .
Fe3 C23 C22 69.48(14) yes . . .
Fe3 C23 C24 69.49(14) yes . . .
C22 C23 C24 108.13(18) yes . . .
Fe3 C24 C23 70.03(12) yes . . .
Fe3 C24 C25 69.96(11) yes . . .
C23 C24 C25 109.13(15) yes . . .
Fe3 C25 C21 68.69(10) yes . . .
Fe3 C25 C24 68.93(10) yes . . .
Fe3 C25 B3 124.00(15) yes . . .
C21 C25 C24 105.93(17) yes . . .
C21 C25 B3 128.66(15) yes . . .
C24 C25 B3 125.30(15) yes . . .
Fe3 C26 C27 69.85(15) yes . . .
Fe3 C26 C30 70.26(17) yes . . .
C27 C26 C30 108.6(4) yes . . .
Fe3 C27 C26 68.91(18) yes . . .
Fe3 C27 C28 70.82(13) yes . . .
C26 C27 C28 107.4(3) yes . . .
Fe3 C28 C27 68.70(16) yes . . .
Fe3 C28 C28 127.21(14) yes . . 7_556
Fe3 C28 C29 69.16(16) yes . . .
C27 C28 C28 126.12(17) yes . . 7_556
C27 C28 C29 107.5(2) yes . . .
C28 C28 C29 126.40(19) yes 7_556 . .
Fe3 C29 C28 70.30(14) yes . . .
Fe3 C29 C30 69.2(2) yes . . .
C28 C29 C30 108.3(3) yes . . .
Fe3 C30 C26 69.47(17) yes . . .
Fe3 C30 C29 70.32(15) yes . . .
C26 C30 C29 108.1(4) yes . . .
O7 C31 C32 106.9(3) yes . . .
C31 C32 C33 104.1(3) yes . . .
C32 C33 C34 106.5(3) yes . . .
O7 C34 C33 103.7(3) yes . . .
O1 B1 O2 117.36(18) yes . . .
O1 B1 C5 118.36(14) yes . . .
O2 B1 C5 124.28(19) yes . . .
O3 B2 O4 119.32(15) yes . . .
O3 B2 C18 118.21(16) yes . . .
O4 B2 C18 122.41(18) yes . . .
O5 B3 O6 118.00(17) yes . . .
O5 B3 C25 124.37(14) yes . . .
O6 B3 C25 117.61(15) yes . . .
B1 O1 H1 109.475 no . . .
B1 O2 H2 109.465 no . . .
B2 O3 H3 109.474 no . . .
B2 O4 H4 109.469 no . . .
B3 O5 H5 109.488 no . . .
B3 O6 H6 109.477 no . . .
Fe1 C1 H1A 126.742 no . . .
C2 C1 H1A 125.625 no . . .
C5 C1 H1A 125.659 no . . .
Fe1 C2 H2A 127.049 no . . .
C1 C2 H2A 126.124 no . . .
C3 C2 H2A 126.103 no . . .
Fe1 C3 H3A 126.099 no . . .
C2 C3 H3A 125.785 no . . .
C4 C3 H3A 125.801 no . . .
Fe1 C4 H4A 125.748 no . . .
C3 C4 H4A 125.603 no . . .
C5 C4 H4A 125.606 no . . .
Fe1 C6 H6A 126.787 no . . .
C7 C6 H6A 125.925 no . . .
C10 C6 H6A 125.910 no . . .
Fe1 C7 H7 126.523 no . . .
C6 C7 H7 125.860 no . . .
C8 C7 H7 125.858 no . . .
Fe1 C9 H9 126.068 no . . .
C8 C9 H9 125.977 no . . .
C10 C9 H9 125.975 no . . .
Fe1 C10 H10 126.543 no . . .
C6 C10 H10 125.890 no . . .
C9 C10 H10 125.906 no . . .
Fe2 C11 H11 125.964 no . . .
C12 C11 H11 125.713 no . . .
C15 C11 H11 125.696 no . . .
Fe2 C12 H12 126.466 no . . .
C11 C12 H12 126.082 no . . .
C13 C12 H12 126.073 no . . .
Fe2 C13 H13 126.512 no . . .
C12 C13 H13 125.837 no . . .
C14 C13 H13 125.833 no . . .
Fe2 C14 H14 126.098 no . . .
C13 C14 H14 125.855 no . . .
C15 C14 H14 125.842 no . . .
Fe2 C16 H16 126.469 no . . .
C17 C16 H16 125.930 no . . .
C20 C16 H16 125.936 no . . .
Fe2 C17 H17 125.972 no . . .
C16 C17 H17 125.674 no . . .
C18 C17 H17 125.690 no . . .
Fe2 C19 H19 125.914 no . . .
C18 C19 H19 125.429 no . . .
C20 C19 H19 125.396 no . . .
Fe2 C20 H20 126.802 no . . .
C16 C20 H20 126.039 no . . .
C19 C20 H20 126.060 no . . .
Fe3 C21 H21 126.058 no . . .
C22 C21 H21 125.595 no . . .
C25 C21 H21 125.603 no . . .
Fe3 C22 H22 126.209 no . . .
C21 C22 H22 125.998 no . . .
C23 C22 H22 125.997 no . . .
Fe3 C23 H23 126.669 no . . .
C22 C23 H23 125.933 no . . .
C24 C23 H23 125.935 no . . .
Fe3 C24 H24 126.164 no . . .
C23 C24 H24 125.427 no . . .
C25 C24 H24 125.445 no . . .
Fe3 C26 H26 125.790 no . . .
C27 C26 H26 125.683 no . . .
C30 C26 H26 125.677 no . . .
Fe3 C27 H27 125.562 no . . .
C26 C27 H27 126.282 no . . .
C28 C27 H27 126.289 no . . .
Fe3 C29 H29 126.269 no . . .
C28 C29 H29 125.837 no . . .
C30 C29 H29 125.840 no . . .
Fe3 C30 H30 125.857 no . . .
C26 C30 H30 125.951 no . . .
C29 C30 H30 125.929 no . . .
O7 C31 H31A 110.347 no . . .
O7 C31 H31B 110.334 no . . .
C32 C31 H31A 110.352 no . . .
C32 C31 H31B 110.350 no . . .
H31A C31 H31B 108.582 no . . .
C31 C32 H32A 110.939 no . . .
C31 C32 H32B 110.942 no . . .
C33 C32 H32A 110.930 no . . .
C33 C32 H32B 110.933 no . . .
H32A C32 H32B 108.946 no . . .
C32 C33 H33A 110.435 no . . .
C32 C33 H33B 110.419 no . . .
C34 C33 H33A 110.422 no . . .
C34 C33 H33B 110.426 no . . .
H33A C33 H33B 108.614 no . . .
O7 C34 H34A 111.012 no . . .
O7 C34 H34B 111.042 no . . .
C33 C34 H34A 111.022 no . . .
C33 C34 H34B 111.026 no . . .
H34A C34 H34B 109.009 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C1 Fe1 C2 C1 0.00(8) no . . . .
C1 Fe1 C2 C3 -119.58(14) no . . . .
C2 Fe1 C1 C2 0.00(9) no . . . .
C2 Fe1 C1 C5 120.23(13) no . . . .
C1 Fe1 C3 C2 37.45(8) no . . . .
C1 Fe1 C3 C4 -82.08(9) no . . . .
C3 Fe1 C1 C2 -37.54(8) no . . . .
C3 Fe1 C1 C5 82.68(9) no . . . .
C1 Fe1 C4 C3 81.21(10) no . . . .
C1 Fe1 C4 C5 -38.46(9) no . . . .
C4 Fe1 C1 C2 -81.51(9) no . . . .
C4 Fe1 C1 C5 38.72(8) no . . . .
C1 Fe1 C5 C1 0.00(8) no . . . .
C1 Fe1 C5 C4 118.06(14) no . . . .
C1 Fe1 C5 B1 -122.88(14) no . . . .
C5 Fe1 C1 C2 -120.23(12) no . . . .
C5 Fe1 C1 C5 -0.00(8) no . . . .
C1 Fe1 C6 C7 -129.67(9) no . . . .
C1 Fe1 C6 C10 110.57(9) no . . . .
C6 Fe1 C1 C2 108.57(9) no . . . .
C6 Fe1 C1 C5 -131.21(9) no . . . .
C1 Fe1 C7 C6 75.21(14) no . . . .
C1 Fe1 C7 C8 -165.09(8) no . . . .
C7 Fe1 C1 C2 65.32(12) no . . . .
C7 Fe1 C1 C5 -174.45(8) no . . . .
C1 Fe1 C9 C8 178.24(11) no . . . .
C1 Fe1 C9 C10 -62.57(17) no . . . .
C9 Fe1 C1 C2 -164.11(11) no . . . .
C9 Fe1 C1 C5 -43.88(17) no . . . .
C1 Fe1 C10 C6 -90.76(10) no . . . .
C1 Fe1 C10 C9 149.59(8) no . . . .
C10 Fe1 C1 C2 153.38(8) no . . . .
C10 Fe1 C1 C5 -86.39(10) no . . . .
C2 Fe1 C3 C2 0.00(9) no . . . .
C2 Fe1 C3 C4 -119.54(14) no . . . .
C3 Fe1 C2 C1 119.58(14) no . . . .
C3 Fe1 C2 C3 0.00(9) no . . . .
C2 Fe1 C4 C3 37.51(8) no . . . .
C2 Fe1 C4 C5 -82.16(9) no . . . .
C4 Fe1 C2 C1 81.96(9) no . . . .
C4 Fe1 C2 C3 -37.62(7) no . . . .
C2 Fe1 C5 C1 -37.00(7) no . . . .
C2 Fe1 C5 C4 81.06(9) no . . . .
C2 Fe1 C5 B1 -159.88(12) no . . . .
C5 Fe1 C2 C1 37.44(7) no . . . .
C5 Fe1 C2 C3 -82.13(8) no . . . .
C2 Fe1 C6 C7 -84.56(10) no . . . .
C2 Fe1 C6 C10 155.69(7) no . . . .
C6 Fe1 C2 C1 -92.43(9) no . . . .
C6 Fe1 C2 C3 147.99(7) no . . . .
C2 Fe1 C7 C6 113.83(9) no . . . .
C2 Fe1 C7 C8 -126.48(9) no . . . .
C7 Fe1 C2 C1 -135.52(8) no . . . .
C7 Fe1 C2 C3 104.90(8) no . . . .
C2 Fe1 C8 C7 74.26(11) no . . . .
C2 Fe1 C8 C9 -167.39(8) no . . . .
C2 Fe1 C8 C15 -47.26(17) no . . . .
C8 Fe1 C2 C1 -177.34(7) no . . . .
C8 Fe1 C2 C3 63.08(12) no . . . .
C2 Fe1 C10 C6 -51.3(2) no . . . .
C2 Fe1 C10 C9 -170.98(13) no . . . .
C10 Fe1 C2 C1 -57.0(2) no . . . .
C10 Fe1 C2 C3 -176.56(14) no . . . .
C3 Fe1 C4 C3 0.00(9) no . . . .
C3 Fe1 C4 C5 -119.67(15) no . . . .
C4 Fe1 C3 C2 119.54(13) no . . . .
C4 Fe1 C3 C4 -0.00(9) no . . . .
C3 Fe1 C5 C1 -80.67(9) no . . . .
C3 Fe1 C5 C4 37.39(9) no . . . .
C3 Fe1 C5 B1 156.45(13) no . . . .
C5 Fe1 C3 C2 81.65(9) no . . . .
C5 Fe1 C3 C4 -37.89(8) no . . . .
C3 Fe1 C6 C7 -42.87(19) no . . . .
C3 Fe1 C6 C10 -162.62(12) no . . . .
C6 Fe1 C3 C2 -62.64(17) no . . . .
C6 Fe1 C3 C4 177.83(11) no . . . .
C3 Fe1 C7 C6 157.30(9) no . . . .
C3 Fe1 C7 C8 -83.01(11) no . . . .
C7 Fe1 C3 C2 -91.51(9) no . . . .
C7 Fe1 C3 C4 148.95(8) no . . . .
C3 Fe1 C8 C7 110.93(9) no . . . .
C3 Fe1 C8 C9 -130.72(8) no . . . .
C3 Fe1 C8 C15 -10.59(16) no . . . .
C8 Fe1 C3 C2 -133.52(8) no . . . .
C8 Fe1 C3 C4 106.94(8) no . . . .
C3 Fe1 C9 C8 66.13(11) no . . . .
C3 Fe1 C9 C10 -174.69(8) no . . . .
C9 Fe1 C3 C2 -171.74(8) no . . . .
C9 Fe1 C3 C4 68.72(11) no . . . .
C4 Fe1 C5 C1 -118.06(16) no . . . .
C4 Fe1 C5 C4 0.00(10) no . . . .
C4 Fe1 C5 B1 119.06(18) no . . . .
C5 Fe1 C4 C3 119.67(16) no . . . .
C5 Fe1 C4 C5 0.00(10) no . . . .
C4 Fe1 C7 C6 -166.95(13) no . . . .
C4 Fe1 C7 C8 -47.3(2) no . . . .
C7 Fe1 C4 C3 -54.96(19) no . . . .
C7 Fe1 C4 C5 -174.62(13) no . . . .
C4 Fe1 C8 C7 153.00(8) no . . . .
C4 Fe1 C8 C9 -88.65(9) no . . . .
C4 Fe1 C8 C15 31.48(17) no . . . .
C8 Fe1 C4 C3 -86.05(10) no . . . .
C8 Fe1 C4 C5 154.28(9) no . . . .
C4 Fe1 C9 C8 105.18(8) no . . . .
C4 Fe1 C9 C10 -135.63(8) no . . . .
C9 Fe1 C4 C3 -128.96(8) no . . . .
C9 Fe1 C4 C5 111.37(9) no . . . .
C4 Fe1 C10 C6 -178.08(7) no . . . .
C4 Fe1 C10 C9 62.27(12) no . . . .
C10 Fe1 C4 C3 -165.74(7) no . . . .
C10 Fe1 C4 C5 74.59(12) no . . . .
C5 Fe1 C6 C7 -173.28(9) no . . . .
C5 Fe1 C6 C10 66.97(14) no . . . .
C6 Fe1 C5 C1 74.30(14) no . . . .
C6 Fe1 C5 C4 -167.64(10) no . . . .
C6 Fe1 C5 B1 -48.58(17) no . . . .
C5 Fe1 C8 C7 -176.47(11) no . . . .
C5 Fe1 C8 C9 -58.12(15) no . . . .
C5 Fe1 C8 C15 62.0(3) no . . . .
C8 Fe1 C5 C1 -163.89(11) no . . . .
C8 Fe1 C5 C4 -45.83(18) no . . . .
C8 Fe1 C5 B1 73.23(16) no . . . .
C5 Fe1 C9 C8 148.02(7) no . . . .
C5 Fe1 C9 C10 -92.79(9) no . . . .
C9 Fe1 C5 C1 157.97(7) no . . . .
C9 Fe1 C5 C4 -83.97(10) no . . . .
C9 Fe1 C5 B1 35.09(12) no . . . .
C5 Fe1 C10 C6 -135.21(7) no . . . .
C5 Fe1 C10 C9 105.14(8) no . . . .
C10 Fe1 C5 C1 113.75(9) no . . . .
C10 Fe1 C5 C4 -128.19(9) no . . . .
C10 Fe1 C5 B1 -9.13(13) no . . . .
C6 Fe1 C7 C6 -0.00(11) no . . . .
C6 Fe1 C7 C8 119.70(18) no . . . .
C7 Fe1 C6 C7 -0.00(11) no . . . .
C7 Fe1 C6 C10 -119.76(16) no . . . .
C6 Fe1 C8 C7 -37.29(9) no . . . .
C6 Fe1 C8 C9 81.06(9) no . . . .
C6 Fe1 C8 C15 -158.80(17) no . . . .
C8 Fe1 C6 C7 37.70(9) no . . . .
C8 Fe1 C6 C10 -82.06(9) no . . . .
C6 Fe1 C9 C8 -82.00(9) no . . . .
C6 Fe1 C9 C10 37.18(8) no . . . .
C9 Fe1 C6 C7 82.08(9) no . . . .
C9 Fe1 C6 C10 -37.68(7) no . . . .
C6 Fe1 C10 C6 0.00(8) no . . . .
C6 Fe1 C10 C9 -119.65(13) no . . . .
C10 Fe1 C6 C7 119.76(14) no . . . .
C10 Fe1 C6 C10 0.00(8) no . . . .
C7 Fe1 C8 C7 0.00(10) no . . . .
C7 Fe1 C8 C9 118.35(14) no . . . .
C7 Fe1 C8 C15 -121.5(2) no . . . .
C8 Fe1 C7 C6 -119.70(17) no . . . .
C8 Fe1 C7 C8 0.00(9) no . . . .
C7 Fe1 C9 C8 -38.30(7) no . . . .
C7 Fe1 C9 C10 80.89(9) no . . . .
C9 Fe1 C7 C6 -81.25(10) no . . . .
C9 Fe1 C7 C8 38.45(8) no . . . .
C7 Fe1 C10 C6 37.43(8) no . . . .
C7 Fe1 C10 C9 -82.23(9) no . . . .
C10 Fe1 C7 C6 -37.20(9) no . . . .
C10 Fe1 C7 C8 82.50(10) no . . . .
C8 Fe1 C9 C8 0.00(7) no . . . .
C8 Fe1 C9 C10 119.19(13) no . . . .
C9 Fe1 C8 C7 -118.35(13) no . . . .
C9 Fe1 C8 C9 0.00(8) no . . . .
C9 Fe1 C8 C15 120.13(18) no . . . .
C8 Fe1 C10 C6 81.63(8) no . . . .
C8 Fe1 C10 C9 -38.02(8) no . . . .
C10 Fe1 C8 C7 -80.63(9) no . . . .
C10 Fe1 C8 C9 37.72(8) no . . . .
C10 Fe1 C8 C15 157.85(16) no . . . .
C9 Fe1 C10 C6 119.65(14) no . . . .
C9 Fe1 C10 C9 0.00(9) no . . . .
C10 Fe1 C9 C8 -119.19(14) no . . . .
C10 Fe1 C9 C10 -0.00(9) no . . . .
C11 Fe2 C12 C11 0.00(8) no . . . .
C11 Fe2 C12 C13 -119.26(13) no . . . .
C12 Fe2 C11 C12 0.00(9) no . . . .
C12 Fe2 C11 C15 119.64(14) no . . . .
C11 Fe2 C13 C12 37.70(7) no . . . .
C11 Fe2 C13 C14 -82.03(9) no . . . .
C13 Fe2 C11 C12 -37.59(7) no . . . .
C13 Fe2 C11 C15 82.05(8) no . . . .
C11 Fe2 C14 C13 81.13(10) no . . . .
C11 Fe2 C14 C15 -38.32(8) no . . . .
C14 Fe2 C11 C12 -81.48(8) no . . . .
C14 Fe2 C11 C15 38.16(7) no . . . .
C11 Fe2 C15 C8 -120.33(18) no . . . .
C11 Fe2 C15 C11 0.00(8) no . . . .
C11 Fe2 C15 C14 118.51(13) no . . . .
C15 Fe2 C11 C12 -119.64(13) no . . . .
C15 Fe2 C11 C15 0.00(7) no . . . .
C11 Fe2 C17 C16 -173.49(10) no . . . .
C11 Fe2 C17 C18 -53.84(15) no . . . .
C17 Fe2 C11 C12 -172.12(10) no . . . .
C17 Fe2 C11 C15 -52.48(16) no . . . .
C11 Fe2 C18 C17 150.26(7) no . . . .
C11 Fe2 C18 C19 -92.04(8) no . . . .
C11 Fe2 C18 B2 27.15(14) no . . . .
C18 Fe2 C11 C12 152.32(7) no . . . .
C18 Fe2 C11 C15 -88.04(8) no . . . .
C11 Fe2 C19 C18 104.73(9) no . . . .
C11 Fe2 C19 C20 -135.13(8) no . . . .
C19 Fe2 C11 C12 108.34(8) no . . . .
C19 Fe2 C11 C15 -132.02(7) no . . . .
C11 Fe2 C20 C16 -174.68(7) no . . . .
C11 Fe2 C20 C19 65.80(12) no . . . .
C20 Fe2 C11 C12 69.66(12) no . . . .
C20 Fe2 C11 C15 -170.70(7) no . . . .
C12 Fe2 C13 C12 0.00(8) no . . . .
C12 Fe2 C13 C14 -119.73(14) no . . . .
C13 Fe2 C12 C11 119.26(13) no . . . .
C13 Fe2 C12 C13 0.00(8) no . . . .
C12 Fe2 C14 C13 37.33(9) no . . . .
C12 Fe2 C14 C15 -82.12(10) no . . . .
C14 Fe2 C12 C11 81.79(9) no . . . .
C14 Fe2 C12 C13 -37.47(7) no . . . .
C12 Fe2 C15 C8 -157.69(17) no . . . .
C12 Fe2 C15 C11 -37.36(8) no . . . .
C12 Fe2 C15 C14 81.14(9) no . . . .
C15 Fe2 C12 C11 37.75(8) no . . . .
C15 Fe2 C12 C13 -81.52(8) no . . . .
C12 Fe2 C16 C17 -172.00(9) no . . . .
C12 Fe2 C16 C20 68.46(13) no . . . .
C16 Fe2 C12 C11 -173.03(9) no . . . .
C16 Fe2 C12 C13 67.70(12) no . . . .
C12 Fe2 C18 C17 -176.51(10) no . . . .
C12 Fe2 C18 C19 -58.81(14) no . . . .
C12 Fe2 C18 B2 60.38(17) no . . . .
C18 Fe2 C12 C11 -50.35(15) no . . . .
C18 Fe2 C12 C13 -169.61(8) no . . . .
C12 Fe2 C19 C18 148.26(8) no . . . .
C12 Fe2 C19 C20 -91.61(10) no . . . .
C19 Fe2 C12 C11 -89.12(9) no . . . .
C19 Fe2 C12 C13 151.62(7) no . . . .
C12 Fe2 C20 C16 -133.95(8) no . . . .
C12 Fe2 C20 C19 106.53(9) no . . . .
C20 Fe2 C12 C11 -132.89(8) no . . . .
C20 Fe2 C12 C13 107.84(9) no . . . .
C13 Fe2 C14 C13 0.00(10) no . . . .
C13 Fe2 C14 C15 -119.45(18) no . . . .
C14 Fe2 C13 C12 119.73(16) no . . . .
C14 Fe2 C13 C14 -0.00(10) no . . . .
C13 Fe2 C15 C8 158.70(17) no . . . .
C13 Fe2 C15 C11 -80.97(9) no . . . .
C13 Fe2 C15 C14 37.54(9) no . . . .
C15 Fe2 C13 C12 82.00(9) no . . . .
C15 Fe2 C13 C14 -37.73(9) no . . . .
C13 Fe2 C16 C17 -132.17(8) no . . . .
C13 Fe2 C16 C20 108.29(9) no . . . .
C16 Fe2 C13 C12 -134.42(8) no . . . .
C16 Fe2 C13 C14 105.85(9) no . . . .
C13 Fe2 C17 C16 69.98(11) no . . . .
C13 Fe2 C17 C18 -170.37(7) no . . . .
C17 Fe2 C13 C12 -175.08(6) no . . . .
C17 Fe2 C13 C14 65.19(12) no . . . .
C13 Fe2 C19 C18 -176.09(13) no . . . .
C13 Fe2 C19 C20 -56.0(2) no . . . .
C19 Fe2 C13 C12 -53.64(19) no . . . .
C19 Fe2 C13 C14 -173.37(13) no . . . .
C13 Fe2 C20 C16 -90.00(10) no . . . .
C13 Fe2 C20 C19 150.48(9) no . . . .
C20 Fe2 C13 C12 -90.69(10) no . . . .
C20 Fe2 C13 C14 149.58(9) no . . . .
C14 Fe2 C15 C8 121.2(2) no . . . .
C14 Fe2 C15 C11 -118.51(14) no . . . .
C14 Fe2 C15 C14 0.00(10) no . . . .
C15 Fe2 C14 C13 119.45(17) no . . . .
C15 Fe2 C14 C15 0.00(9) no . . . .
C14 Fe2 C16 C17 -88.21(10) no . . . .
C14 Fe2 C16 C20 152.25(8) no . . . .
C16 Fe2 C14 C13 -91.95(11) no . . . .
C16 Fe2 C14 C15 148.60(8) no . . . .
C14 Fe2 C17 C16 108.42(8) no . . . .
C14 Fe2 C17 C18 -131.93(7) no . . . .
C17 Fe2 C14 C13 -135.08(8) no . . . .
C17 Fe2 C14 C15 105.47(9) no . . . .
C14 Fe2 C18 C17 68.73(12) no . . . .
C14 Fe2 C18 C19 -173.57(9) no . . . .
C14 Fe2 C18 B2 -54.38(18) no . . . .
C18 Fe2 C14 C13 -175.28(8) no . . . .
C18 Fe2 C14 C15 65.27(14) no . . . .
C14 Fe2 C20 C16 -51.88(18) no . . . .
C14 Fe2 C20 C19 -171.40(13) no . . . .
C20 Fe2 C14 C13 -57.6(2) no . . . .
C20 Fe2 C14 C15 -177.00(12) no . . . .
C15 Fe2 C16 C17 -50.61(16) no . . . .
C15 Fe2 C16 C20 -170.16(9) no . . . .
C16 Fe2 C15 C8 63.8(2) no . . . .
C16 Fe2 C15 C11 -175.83(10) no . . . .
C16 Fe2 C15 C14 -57.33(16) no . . . .
C15 Fe2 C17 C16 151.89(7) no . . . .
C15 Fe2 C17 C18 -88.46(8) no . . . .
C17 Fe2 C15 C8 30.58(17) no . . . .
C17 Fe2 C15 C11 150.91(7) no . . . .
C17 Fe2 C15 C14 -90.59(9) no . . . .
C15 Fe2 C18 C17 107.05(8) no . . . .
C15 Fe2 C18 C19 -135.25(8) no . . . .
C15 Fe2 C18 B2 -16.06(14) no . . . .
C18 Fe2 C15 C8 -12.82(16) no . . . .
C18 Fe2 C15 C11 107.51(8) no . . . .
C18 Fe2 C15 C14 -133.98(8) no . . . .
C15 Fe2 C19 C18 64.15(14) no . . . .
C15 Fe2 C19 C20 -175.72(8) no . . . .
C19 Fe2 C15 C8 -50.89(19) no . . . .
C19 Fe2 C15 C11 69.44(12) no . . . .
C19 Fe2 C15 C14 -172.05(9) no . . . .
C16 Fe2 C17 C16 0.00(9) no . . . .
C16 Fe2 C17 C18 119.65(13) no . . . .
C17 Fe2 C16 C17 -0.00(8) no . . . .
C17 Fe2 C16 C20 -119.54(14) no . . . .
C16 Fe2 C18 C17 -37.30(7) no . . . .
C16 Fe2 C18 C19 80.40(9) no . . . .
C16 Fe2 C18 B2 -160.41(14) no . . . .
C18 Fe2 C16 C17 37.85(7) no . . . .
C18 Fe2 C16 C20 -81.69(9) no . . . .
C16 Fe2 C19 C18 -82.67(10) no . . . .
C16 Fe2 C19 C20 37.47(8) no . . . .
C19 Fe2 C16 C17 82.13(9) no . . . .
C19 Fe2 C16 C20 -37.41(7) no . . . .
C16 Fe2 C20 C16 0.00(9) no . . . .
C16 Fe2 C20 C19 -119.52(14) no . . . .
C20 Fe2 C16 C17 119.54(14) no . . . .
C20 Fe2 C16 C20 0.00(8) no . . . .
C17 Fe2 C18 C17 0.00(7) no . . . .
C17 Fe2 C18 C19 117.70(11) no . . . .
C17 Fe2 C18 B2 -123.11(16) no . . . .
C18 Fe2 C17 C16 -119.65(12) no . . . .
C18 Fe2 C17 C18 -0.00(7) no . . . .
C17 Fe2 C19 C18 -38.83(8) no . . . .
C17 Fe2 C19 C20 81.31(9) no . . . .
C19 Fe2 C17 C16 -80.96(8) no . . . .
C19 Fe2 C17 C18 38.68(7) no . . . .
C17 Fe2 C20 C16 37.54(7) no . . . .
C17 Fe2 C20 C19 -81.98(9) no . . . .
C20 Fe2 C17 C16 -37.40(8) no . . . .
C20 Fe2 C17 C18 82.25(8) no . . . .
C18 Fe2 C19 C18 -0.00(9) no . . . .
C18 Fe2 C19 C20 120.13(16) no . . . .
C19 Fe2 C18 C17 -117.70(13) no . . . .
C19 Fe2 C18 C19 -0.00(10) no . . . .
C19 Fe2 C18 B2 119.19(19) no . . . .
C18 Fe2 C20 C16 81.98(9) no . . . .
C18 Fe2 C20 C19 -37.54(8) no . . . .
C20 Fe2 C18 C17 -80.78(9) no . . . .
C20 Fe2 C18 C19 36.92(8) no . . . .
C20 Fe2 C18 B2 156.11(15) no . . . .
C19 Fe2 C20 C16 119.52(15) no . . . .
C19 Fe2 C20 C19 0.00(10) no . . . .
C20 Fe2 C19 C18 -120.13(16) no . . . .
C20 Fe2 C19 C20 0.00(10) no . . . .
C21 Fe3 C22 C21 -0.00(8) no . . . .
C21 Fe3 C22 C23 119.25(13) no . . . .
C22 Fe3 C21 C22 -0.00(8) no . . . .
C22 Fe3 C21 C25 -119.87(14) no . . . .
C21 Fe3 C23 C22 -37.89(7) no . . . .
C21 Fe3 C23 C24 81.77(8) no . . . .
C23 Fe3 C21 C22 37.52(8) no . . . .
C23 Fe3 C21 C25 -82.35(9) no . . . .
C21 Fe3 C24 C23 -81.52(9) no . . . .
C21 Fe3 C24 C25 38.72(9) no . . . .
C24 Fe3 C21 C22 81.18(10) no . . . .
C24 Fe3 C21 C25 -38.69(9) no . . . .
C21 Fe3 C25 C21 -0.00(10) no . . . .
C21 Fe3 C25 C24 -117.77(16) no . . . .
C21 Fe3 C25 B3 123.08(17) no . . . .
C25 Fe3 C21 C22 119.87(14) no . . . .
C25 Fe3 C21 C25 -0.00(9) no . . . .
C21 Fe3 C26 C27 -167.6(3) no . . . .
C21 Fe3 C26 C30 -48.0(6) no . . . .
C26 Fe3 C21 C22 -40.9(4) no . . . .
C26 Fe3 C21 C25 -160.8(4) no . . . .
C21 Fe3 C28 C27 -162.55(7) no . . . .
C21 Fe3 C28 C28 -42.66(15) no . . . 7_556
C21 Fe3 C28 C29 77.88(10) no . . . .
C28 Fe3 C21 C22 -160.34(7) no . . . .
C28 Fe3 C21 C25 79.79(10) no . . . .
C21 Fe3 C29 C28 -121.93(9) no . . . .
C21 Fe3 C29 C30 118.50(9) no . . . .
C29 Fe3 C21 C22 -118.21(10) no . . . .
C29 Fe3 C21 C25 121.92(11) no . . . .
C21 Fe3 C30 C26 160.13(12) no . . . .
C21 Fe3 C30 C29 -80.7(2) no . . . .
C30 Fe3 C21 C22 -75.6(2) no . . . .
C30 Fe3 C21 C25 164.51(19) no . . . .
C22 Fe3 C23 C22 -0.00(9) no . . . .
C22 Fe3 C23 C24 119.66(13) no . . . .
C23 Fe3 C22 C21 -119.25(13) no . . . .
C23 Fe3 C22 C23 0.00(9) no . . . .
C22 Fe3 C24 C23 -37.40(8) no . . . .
C22 Fe3 C24 C25 82.85(10) no . . . .
C24 Fe3 C22 C21 -81.85(9) no . . . .
C24 Fe3 C22 C23 37.39(8) no . . . .
C22 Fe3 C25 C21 37.38(8) no . . . .
C22 Fe3 C25 C24 -80.39(10) no . . . .
C22 Fe3 C25 B3 160.46(12) no . . . .
C25 Fe3 C22 C21 -37.61(7) no . . . .
C25 Fe3 C22 C23 81.64(8) no . . . .
C22 Fe3 C26 C27 162.63(11) no . . . .
C22 Fe3 C26 C30 -77.8(3) no . . . .
C26 Fe3 C22 C21 162.96(13) no . . . .
C26 Fe3 C22 C23 -77.79(15) no . . . .
C22 Fe3 C27 C26 -42.1(3) no . . . .
C22 Fe3 C27 C28 -160.39(17) no . . . .
C27 Fe3 C22 C21 -166.22(19) no . . . .
C27 Fe3 C22 C23 -47.0(3) no . . . .
C22 Fe3 C28 C27 158.33(18) no . . . .
C22 Fe3 C28 C28 -81.8(3) no . . . 7_556
C22 Fe3 C28 C29 38.8(3) no . . . .
C28 Fe3 C22 C21 52.4(3) no . . . .
C28 Fe3 C22 C23 171.66(17) no . . . .
C22 Fe3 C29 C28 -165.00(8) no . . . .
C22 Fe3 C29 C30 75.42(12) no . . . .
C29 Fe3 C22 C21 81.22(11) no . . . .
C29 Fe3 C22 C23 -159.53(9) no . . . .
C22 Fe3 C30 C26 118.96(18) no . . . .
C22 Fe3 C30 C29 -121.92(14) no . . . .
C30 Fe3 C22 C21 121.97(14) no . . . .
C30 Fe3 C22 C23 -118.79(14) no . . . .
C23 Fe3 C24 C23 -0.00(8) no . . . .
C23 Fe3 C24 C25 120.24(14) no . . . .
C24 Fe3 C23 C22 -119.66(13) no . . . .
C24 Fe3 C23 C24 0.00(8) no . . . .
C23 Fe3 C25 C21 80.86(9) no . . . .
C23 Fe3 C25 C24 -36.92(8) no . . . .
C23 Fe3 C25 B3 -156.07(12) no . . . .
C25 Fe3 C23 C22 -82.19(8) no . . . .
C25 Fe3 C23 C24 37.47(7) no . . . .
C23 Fe3 C26 C27 121.45(15) no . . . .
C23 Fe3 C26 C30 -118.99(18) no . . . .
C26 Fe3 C23 C22 119.02(12) no . . . .
C26 Fe3 C23 C24 -121.32(12) no . . . .
C23 Fe3 C27 C26 -76.18(12) no . . . .
C23 Fe3 C27 C28 165.52(8) no . . . .
C27 Fe3 C23 C22 160.64(10) no . . . .
C27 Fe3 C23 C24 -79.70(11) no . . . .
C23 Fe3 C28 C27 -37.3(3) no . . . .
C23 Fe3 C28 C28 82.6(3) no . . . 7_556
C23 Fe3 C28 C29 -156.86(18) no . . . .
C28 Fe3 C23 C22 -171.67(17) no . . . .
C28 Fe3 C23 C24 -52.0(3) no . . . .
C23 Fe3 C29 C28 159.38(16) no . . . .
C23 Fe3 C29 C30 39.8(3) no . . . .
C29 Fe3 C23 C22 49.3(3) no . . . .
C29 Fe3 C23 C24 168.92(18) no . . . .
C23 Fe3 C30 C26 77.7(2) no . . . .
C23 Fe3 C30 C29 -163.18(10) no . . . .
C30 Fe3 C23 C22 78.08(14) no . . . .
C30 Fe3 C23 C24 -162.27(12) no . . . .
C24 Fe3 C25 C21 117.77(16) no . . . .
C24 Fe3 C25 C24 0.00(10) no . . . .
C24 Fe3 C25 B3 -119.15(16) no . . . .
C25 Fe3 C24 C23 -120.24(14) no . . . .
C25 Fe3 C24 C25 0.00(9) no . . . .
C24 Fe3 C26 C27 80.7(3) no . . . .
C24 Fe3 C26 C30 -159.77(13) no . . . .
C26 Fe3 C24 C23 75.83(18) no . . . .
C26 Fe3 C24 C25 -163.92(17) no . . . .
C24 Fe3 C27 C26 -118.33(10) no . . . .
C24 Fe3 C27 C28 123.37(10) no . . . .
C27 Fe3 C24 C23 118.94(10) no . . . .
C27 Fe3 C24 C25 -120.82(11) no . . . .
C24 Fe3 C28 C27 -75.93(10) no . . . .
C24 Fe3 C28 C28 43.95(15) no . . . 7_556
C24 Fe3 C28 C29 164.50(7) no . . . .
C28 Fe3 C24 C23 160.36(7) no . . . .
C28 Fe3 C24 C25 -79.39(10) no . . . .
C24 Fe3 C30 C26 47.8(5) no . . . .
C24 Fe3 C30 C29 166.9(3) no . . . .
C30 Fe3 C24 C23 41.5(4) no . . . .
C30 Fe3 C24 C25 161.8(3) no . . . .
C25 Fe3 C26 C27 49.9(6) no . . . .
C25 Fe3 C26 C30 169.5(3) no . . . .
C26 Fe3 C25 C21 159.1(5) no . . . .
C26 Fe3 C25 C24 41.3(5) no . . . .
C26 Fe3 C25 B3 -77.8(5) no . . . .
C25 Fe3 C27 C26 -160.94(8) no . . . .
C25 Fe3 C27 C28 80.76(12) no . . . .
C27 Fe3 C25 C21 -163.70(10) no . . . .
C27 Fe3 C25 C24 78.53(13) no . . . .
C27 Fe3 C25 B3 -40.62(15) no . . . .
C25 Fe3 C28 C27 -119.19(7) no . . . .
C25 Fe3 C28 C28 0.70(14) no . . . 7_556
C25 Fe3 C28 C29 121.24(7) no . . . .
C28 Fe3 C25 C21 -120.89(8) no . . . .
C28 Fe3 C25 C24 121.34(8) no . . . .
C28 Fe3 C25 B3 2.19(12) no . . . .
C25 Fe3 C29 C28 -79.08(11) no . . . .
C25 Fe3 C29 C30 161.34(8) no . . . .
C29 Fe3 C25 C21 -78.30(13) no . . . .
C29 Fe3 C25 C24 163.93(10) no . . . .
C29 Fe3 C25 B3 44.78(15) no . . . .
C25 Fe3 C30 C26 -169.1(3) no . . . .
C25 Fe3 C30 C29 -50.0(6) no . . . .
C30 Fe3 C25 C21 -41.0(5) no . . . .
C30 Fe3 C25 C24 -158.8(5) no . . . .
C30 Fe3 C25 B3 82.0(5) no . . . .
C26 Fe3 C27 C26 0.00(19) no . . . .
C26 Fe3 C27 C28 -118.3(3) no . . . .
C27 Fe3 C26 C27 0.00(11) no . . . .
C27 Fe3 C26 C30 119.6(4) no . . . .
C26 Fe3 C28 C27 38.64(12) no . . . .
C26 Fe3 C28 C28 158.53(17) no . . . 7_556
C26 Fe3 C28 C29 -80.92(12) no . . . .
C28 Fe3 C26 C27 -37.96(13) no . . . .
C28 Fe3 C26 C30 81.60(19) no . . . .
C26 Fe3 C29 C28 82.03(15) no . . . .
C26 Fe3 C29 C30 -37.54(15) no . . . .
C29 Fe3 C26 C27 -81.80(19) no . . . .
C29 Fe3 C26 C30 37.76(16) no . . . .
C26 Fe3 C30 C26 0.0(3) no . . . .
C26 Fe3 C30 C29 119.1(4) no . . . .
C30 Fe3 C26 C27 -119.6(4) no . . . .
C30 Fe3 C26 C30 0.0(3) no . . . .
C27 Fe3 C28 C27 0.00(11) no . . . .
C27 Fe3 C28 C28 119.89(18) no . . . 7_556
C27 Fe3 C28 C29 -119.56(15) no . . . .
C28 Fe3 C27 C26 118.30(15) no . . . .
C28 Fe3 C27 C28 -0.00(8) no . . . .
C27 Fe3 C29 C28 37.43(10) no . . . .
C27 Fe3 C29 C30 -82.14(12) no . . . .
C29 Fe3 C27 C26 80.82(12) no . . . .
C29 Fe3 C27 C28 -37.48(10) no . . . .
C27 Fe3 C30 C26 -37.99(16) no . . . .
C27 Fe3 C30 C29 81.14(17) no . . . .
C30 Fe3 C27 C26 37.13(17) no . . . .
C30 Fe3 C27 C28 -81.17(18) no . . . .
C28 Fe3 C29 C28 0.00(8) no . . . .
C28 Fe3 C29 C30 -119.57(15) no . . . .
C29 Fe3 C28 C27 119.56(15) no . . . .
C29 Fe3 C28 C28 -120.55(18) no . . . 7_556
C29 Fe3 C28 C29 -0.00(11) no . . . .
C28 Fe3 C30 C26 -81.65(18) no . . . .
C28 Fe3 C30 C29 37.47(12) no . . . .
C30 Fe3 C28 C27 82.12(13) no . . . .
C30 Fe3 C28 C28 -157.99(17) no . . . 7_556
C30 Fe3 C28 C29 -37.44(12) no . . . .
C29 Fe3 C30 C26 -119.1(3) no . . . .
C29 Fe3 C30 C29 -0.00(11) no . . . .
C30 Fe3 C29 C28 119.6(2) no . . . .
C30 Fe3 C29 C30 -0.00(17) no . . . .
C31 O7 C34 C33 -34.6(3) no . . . .
C34 O7 C31 C32 33.7(3) no . . . .
Fe1 C1 C2 Fe1 0.0 no . . . .
Fe1 C1 C2 C3 58.39(13) no . . . .
Fe1 C1 C5 Fe1 0.0 no . . . .
Fe1 C1 C5 C4 -58.71(10) no . . . .
Fe1 C1 C5 B1 112.50(18) no . . . .
C2 C1 C5 Fe1 58.92(15) no . . . .
C2 C1 C5 C4 0.2(3) no . . . .
C2 C1 C5 B1 171.42(17) no . . . .
C5 C1 C2 Fe1 -58.62(15) no . . . .
C5 C1 C2 C3 -0.2(3) no . . . .
Fe1 C2 C3 Fe1 -0.0 no . . . .
Fe1 C2 C3 C4 59.02(13) no . . . .
C1 C2 C3 Fe1 -58.85(16) no . . . .
C1 C2 C3 C4 0.2(3) no . . . .
Fe1 C3 C4 Fe1 -0.0 no . . . .
Fe1 C3 C4 C5 59.76(12) no . . . .
C2 C3 C4 Fe1 -59.80(16) no . . . .
C2 C3 C4 C5 -0.0(3) no . . . .
Fe1 C4 C5 Fe1 0.0 no . . . .
Fe1 C4 C5 C1 59.48(11) no . . . .
Fe1 C4 C5 B1 -112.06(17) no . . . .
C3 C4 C5 Fe1 -59.58(15) no . . . .
C3 C4 C5 C1 -0.1(3) no . . . .
C3 C4 C5 B1 -171.63(16) no . . . .
Fe1 C5 B1 O1 -80.89(18) no . . . .
Fe1 C5 B1 O2 99.6(2) no . . . .
C1 C5 B1 O1 -167.25(18) no . . . .
C1 C5 B1 O2 13.3(4) no . . . .
C4 C5 B1 O1 2.4(3) no . . . .
C4 C5 B1 O2 -177.07(18) no . . . .
Fe1 C6 C7 Fe1 -0.0 no . . . .
Fe1 C6 C7 C8 -58.68(12) no . . . .
Fe1 C6 C10 Fe1 0.0 no . . . .
Fe1 C6 C10 C9 58.65(12) no . . . .
C7 C6 C10 Fe1 -58.72(16) no . . . .
C7 C6 C10 C9 -0.1(3) no . . . .
C10 C6 C7 Fe1 58.90(16) no . . . .
C10 C6 C7 C8 0.2(3) no . . . .
Fe1 C7 C8 Fe1 -0.0 no . . . .
Fe1 C7 C8 C9 -59.67(11) no . . . .
Fe1 C7 C8 C15 116.12(19) no . . . .
C6 C7 C8 Fe1 59.38(16) no . . . .
C6 C7 C8 C9 -0.3(3) no . . . .
C6 C7 C8 C15 175.49(17) no . . . .
Fe1 C8 C9 Fe1 -0.0 no . . . .
Fe1 C8 C9 C10 -59.74(12) no . . . .
Fe1 C8 C15 Fe2 -172.63(10) no . . . .
Fe1 C8 C15 C11 97.86(19) no . . . .
Fe1 C8 C15 C14 -82.4(3) no . . . .
C7 C8 C9 Fe1 59.99(15) no . . . .
C7 C8 C9 C10 0.2(3) no . . . .
C7 C8 C15 Fe2 99.2(3) no . . . .
C7 C8 C15 C11 9.7(4) no . . . .
C7 C8 C15 C14 -170.52(18) no . . . .
C9 C8 C15 Fe2 -85.7(3) no . . . .
C9 C8 C15 C11 -175.25(18) no . . . .
C9 C8 C15 C14 4.5(4) no . . . .
C15 C8 C9 Fe1 -115.9(2) no . . . .
C15 C8 C9 C10 -175.59(17) no . . . .
Fe1 C9 C10 Fe1 -0.0 no . . . .
Fe1 C9 C10 C6 -59.35(13) no . . . .
C8 C9 C10 Fe1 59.24(15) no . . . .
C8 C9 C10 C6 -0.1(3) no . . . .
Fe2 C11 C12 Fe2 -0.0 no . . . .
Fe2 C11 C12 C13 59.27(13) no . . . .
Fe2 C11 C15 Fe2 0.0 no . . . .
Fe2 C11 C15 C8 120.55(19) no . . . .
Fe2 C11 C15 C14 -59.26(11) no . . . .
C12 C11 C15 Fe2 59.54(16) no . . . .
C12 C11 C15 C8 -179.90(18) no . . . .
C12 C11 C15 C14 0.3(3) no . . . .
C15 C11 C12 Fe2 -59.41(16) no . . . .
C15 C11 C12 C13 -0.1(3) no . . . .
Fe2 C12 C13 Fe2 0.0 no . . . .
Fe2 C12 C13 C14 58.94(13) no . . . .
C11 C12 C13 Fe2 -59.02(16) no . . . .
C11 C12 C13 C14 -0.1(3) no . . . .
Fe2 C13 C14 Fe2 0.0 no . . . .
Fe2 C13 C14 C15 59.39(12) no . . . .
C12 C13 C14 Fe2 -59.13(16) no . . . .
C12 C13 C14 C15 0.3(3) no . . . .
Fe2 C14 C15 Fe2 0.0 no . . . .
Fe2 C14 C15 C8 -120.70(19) no . . . .
Fe2 C14 C15 C11 59.11(11) no . . . .
C13 C14 C15 Fe2 -59.44(16) no . . . .
C13 C14 C15 C8 179.86(18) no . . . .
C13 C14 C15 C11 -0.3(3) no . . . .
Fe2 C16 C17 Fe2 -0.0 no . . . .
Fe2 C16 C17 C18 -59.37(12) no . . . .
Fe2 C16 C20 Fe2 0.0 no . . . .
Fe2 C16 C20 C19 58.71(13) no . . . .
C17 C16 C20 Fe2 -58.83(16) no . . . .
C17 C16 C20 C19 -0.1(3) no . . . .
C20 C16 C17 Fe2 59.33(17) no . . . .
C20 C16 C17 C18 -0.0(3) no . . . .
Fe2 C17 C18 Fe2 0.0 no . . . .
Fe2 C17 C18 C19 -59.48(11) no . . . .
Fe2 C17 C18 B2 114.04(18) no . . . .
C16 C17 C18 Fe2 59.66(16) no . . . .
C16 C17 C18 C19 0.2(3) no . . . .
C16 C17 C18 B2 173.71(18) no . . . .
Fe2 C18 C19 Fe2 -0.0 no . . . .
Fe2 C18 C19 C20 -59.66(12) no . . . .
Fe2 C18 B2 O3 -79.47(19) no . . . .
Fe2 C18 B2 O4 103.3(2) no . . . .
C17 C18 C19 Fe2 59.40(14) no . . . .
C17 C18 C19 C20 -0.3(3) no . . . .
C17 C18 B2 O3 -166.53(19) no . . . .
C17 C18 B2 O4 16.2(4) no . . . .
C19 C18 B2 O3 5.9(3) no . . . .
C19 C18 B2 O4 -171.40(18) no . . . .
B2 C18 C19 Fe2 -114.4(2) no . . . .
B2 C18 C19 C20 -174.06(17) no . . . .
Fe2 C19 C20 Fe2 -0.0 no . . . .
Fe2 C19 C20 C16 -58.98(13) no . . . .
C18 C19 C20 Fe2 59.23(15) no . . . .
C18 C19 C20 C16 0.2(3) no . . . .
Fe3 C21 C22 Fe3 -0.0 no . . . .
Fe3 C21 C22 C23 -59.58(12) no . . . .
Fe3 C21 C25 Fe3 -0.0 no . . . .
Fe3 C21 C25 C24 59.16(10) no . . . .
Fe3 C21 C25 B3 -117.17(18) no . . . .
C22 C21 C25 Fe3 -59.26(14) no . . . .
C22 C21 C25 C24 -0.1(2) no . . . .
C22 C21 C25 B3 -176.44(16) no . . . .
C25 C21 C22 Fe3 59.51(14) no . . . .
C25 C21 C22 C23 -0.1(3) no . . . .
Fe3 C22 C23 Fe3 0.0 no . . . .
Fe3 C22 C23 C24 -58.92(13) no . . . .
C21 C22 C23 Fe3 59.14(15) no . . . .
C21 C22 C23 C24 0.2(3) no . . . .
Fe3 C23 C24 Fe3 -0.0 no . . . .
Fe3 C23 C24 C25 -59.21(12) no . . . .
C22 C23 C24 Fe3 58.92(16) no . . . .
C22 C23 C24 C25 -0.3(3) no . . . .
Fe3 C24 C25 Fe3 0.0 no . . . .
Fe3 C24 C25 C21 -59.01(10) no . . . .
Fe3 C24 C25 B3 117.49(17) no . . . .
C23 C24 C25 Fe3 59.25(15) no . . . .
C23 C24 C25 C21 0.2(3) no . . . .
C23 C24 C25 B3 176.73(16) no . . . .
Fe3 C25 B3 O5 -86.47(18) no . . . .
Fe3 C25 B3 O6 95.62(17) no . . . .
C21 C25 B3 O5 2.3(3) no . . . .
C21 C25 B3 O6 -175.62(17) no . . . .
C24 C25 B3 O5 -173.39(17) no . . . .
C24 C25 B3 O6 8.7(3) no . . . .
Fe3 C26 C27 Fe3 0.0 no . . . .
Fe3 C26 C27 C28 60.65(17) no . . . .
Fe3 C26 C30 Fe3 0.000(10) no . . . .
Fe3 C26 C30 C29 -59.9(2) no . . . .
C27 C26 C30 Fe3 59.5(3) no . . . .
C27 C26 C30 C29 -0.4(4) no . . . .
C30 C26 C27 Fe3 -59.8(3) no . . . .
C30 C26 C27 C28 0.9(4) no . . . .
Fe3 C27 C28 Fe3 0.0 no . . . .
Fe3 C27 C28 C28 -121.27(19) no . . . 7_556
Fe3 C27 C28 C29 58.46(12) no . . . .
C26 C27 C28 Fe3 -59.4(3) no . . . .
C26 C27 C28 C28 179.3(3) no . . . 7_556
C26 C27 C28 C29 -1.0(3) no . . . .
Fe3 C28 C28 C27 90.6(2) no . . 7_556 7_556
Fe3 C28 C28 C29 -89.7(2) no . . 7_556 7_556
Fe3 C28 C29 Fe3 -0.0 no . . . .
Fe3 C28 C29 C30 58.90(16) no . . . .
C27 C28 C28 Fe3 -90.6(3) no . . 7_556 7_556
C27 C28 C28 C29 -0.3(4) no . . 7_556 7_556
C27 C28 C29 Fe3 -58.17(17) no . . . .
C27 C28 C29 C30 0.7(3) no . . . .
C28 C28 C29 Fe3 121.6(2) no 7_556 . . .
C28 C28 C29 C30 -179.54(18) no 7_556 . . .
C29 C28 C28 Fe3 89.7(3) no . . 7_556 7_556
C29 C28 C28 C27 0.3(4) no . . 7_556 7_556
Fe3 C29 C30 Fe3 -0.0 no . . . .
Fe3 C29 C30 C26 59.4(2) no . . . .
C28 C29 C30 Fe3 -59.60(19) no . . . .
C28 C29 C30 C26 -0.2(4) no . . . .
O7 C31 C32 C33 -18.2(3) no . . . .
C31 C32 C33 C34 -2.9(3) no . . . .
C32 C33 C34 O7 22.5(4) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
O1 C4 3.030(3) no . .
O2 C1 3.212(3) no . .
O3 C7 3.357(3) no . .
O3 C19 3.026(2) no . .
O4 C7 3.486(3) no . .
O4 C8 3.385(3) no . .
O4 C9 3.445(3) no . .
O4 C10 3.587(3) no . .
O4 C17 3.2012(18) no . .
O5 C21 3.223(3) no . .
O5 C26 3.592(5) no . 7_556
O5 C27 3.319(3) no . 7_556
O5 C28 3.542(3) no . 7_556
O6 C24 3.023(3) no . .
O6 C29 3.532(4) no . 7_556
C3 C15 3.385(3) no . .
C7 C11 3.174(3) no . .
C7 B2 3.381(4) no . .
C8 B2 3.243(3) no . .
C9 C14 3.160(3) no . .
C10 B1 3.598(3) no . .
C15 B2 3.531(3) no . .
C27 C29 3.143(5) no . 7_556
C28 B3 3.381(3) no . 7_556
O1 O3 2.7520(17) no . 1_565
O1 O4 3.357(2) no . 1_565
O1 O4 2.8868(17) no . 3_666
O1 C10 3.422(3) no . 3_666
O1 B2 3.500(3) no . 1_565
O2 O4 2.723(2) no . 3_666
O2 O6 2.699(2) no . .
O2 C24 3.340(2) no . .
O2 C26 3.397(4) no . 1_565
O2 B3 3.526(3) no . .
O3 O1 2.7520(17) no . 1_545
O3 C4 3.478(3) no . 1_545
O3 C23 3.513(3) no . 3_656
O4 O1 3.357(2) no . 1_545
O4 O1 2.8868(17) no . 3_666
O4 O2 2.723(2) no . 3_666
O4 B1 3.260(3) no . 3_666
O5 O5 3.4390(18) no . 7_566
O5 O6 2.726(2) no . 7_566
O5 O7 2.7097(17) no . .
O5 C31 3.508(3) no . .
O5 C34 3.367(3) no . .
O5 B3 3.546(3) no . 7_566
O6 O2 2.699(2) no . .
O6 O5 2.726(2) no . 7_566
O6 C1 3.3301(19) no . .
O6 C26 3.545(4) no . 1_565
O7 O5 2.7097(17) no . .
O7 C21 3.381(3) no . .
C1 O6 3.3301(19) no . .
C3 C3 3.505(3) no . 2_656
C4 O3 3.478(3) no . 1_565
C4 C32 3.592(4) no . 7_566
C10 O1 3.422(3) no . 3_666
C21 O7 3.381(3) no . .
C23 O3 3.513(3) no . 3_656
C23 B2 3.497(3) no . 3_656
C24 O2 3.340(2) no . .
C26 O2 3.397(4) no . 1_545
C26 O6 3.545(4) no . 1_545
C31 O5 3.508(3) no . .
C32 C4 3.592(4) no . 7_566
C34 O5 3.367(3) no . .
B1 O4 3.260(3) no . 3_666
B2 O1 3.500(3) no . 1_545
B2 C23 3.497(3) no . 3_656
B3 O2 3.526(3) no . .
B3 O5 3.546(3) no . 7_566
O1 H2 3.0325 no . .
O1 H4A 2.8606 no . .
O1 H9 3.5249 no . .
O2 H1 2.3187 no . .
O2 H1A 3.0924 no . .
O3 H4 3.0401 no . .
O3 H7 3.1570 no . .
O3 H11 3.4878 no . .
O3 H19 2.8555 no . .
O4 H3 2.3410 no . .
O4 H17 3.0828 no . .
O5 H6 2.3274 no . .
O5 H21 3.1042 no . .
O5 H27 3.5030 no . 7_556
O6 H5 3.0397 no . .
O6 H24 2.8464 no . .
O6 H29 3.5938 no . 7_556
O7 H32A 3.1307 no . .
O7 H32B 2.9020 no . .
O7 H33A 3.1322 no . .
O7 H33B 2.8415 no . .
C1 H2 2.8238 no . .
C1 H3A 3.2191 no . .
C1 H4A 3.2248 no . .
C2 H4A 3.2186 no . .
C2 H7 3.4845 no . .
C3 H1A 3.2180 no . .
C4 H1A 3.2251 no . .
C4 H2A 3.2198 no . .
C4 H9 3.3507 no . .
C5 H1 3.2168 no . .
C5 H2 2.5648 no . .
C5 H2A 3.2471 no . .
C5 H3A 3.2394 no . .
C5 H10 3.5465 no . .
C6 H9 3.2199 no . .
C7 H3 3.2894 no . .
C7 H2A 3.5074 no . .
C7 H9 3.2247 no . .
C7 H10 3.2170 no . .
C7 H11 3.0271 no . .
C8 H4 3.5247 no . .
C8 H3A 3.3076 no . .
C8 H4A 3.5711 no . .
C8 H6A 3.2303 no . .
C8 H10 3.2312 no . .
C8 H11 2.8839 no . .
C8 H14 2.8917 no . .
C9 H4 3.3608 no . .
C9 H4A 3.3317 no . .
C9 H6A 3.2206 no . .
C9 H7 3.2242 no . .
C9 H14 3.0122 no . .
C10 H7 3.2161 no . .
C11 H3A 3.3989 no . .
C11 H7 3.0296 no . .
C11 H13 3.2126 no . .
C11 H14 3.2215 no . .
C11 H19 3.4797 no . .
C12 H14 3.2207 no . .
C12 H20 3.5585 no . .
C13 H11 3.2120 no . .
C13 H16 3.5347 no . .
C14 H3A 3.5644 no . .
C14 H4A 3.5370 no . .
C14 H9 3.0113 no . .
C14 H11 3.2204 no . .
C14 H12 3.2219 no . .
C14 H17 3.4462 no . .
C15 H3A 3.0981 no . .
C15 H7 2.8921 no . .
C15 H9 2.8780 no . .
C15 H12 3.2362 no . .
C15 H13 3.2296 no . .
C16 H13 3.5369 no . .
C16 H19 3.2113 no . .
C17 H4 2.7821 no . .
C17 H14 3.4541 no . .
C17 H19 3.2196 no . .
C17 H20 3.2205 no . .
C18 H3 3.2108 no . .
C18 H4 2.5347 no . .
C18 H16 3.2424 no . .
C18 H20 3.2416 no . .
C19 H11 3.4743 no . .
C19 H16 3.2124 no . .
C19 H17 3.2201 no . .
C20 H12 3.5487 no . .
C20 H17 3.2193 no . .
C21 H5 2.8170 no . .
C21 H23 3.2171 no . .
C21 H24 3.2170 no . .
C21 H29 3.4649 no . .
C22 H24 3.2088 no . .
C22 H30 3.3604 no . .
C23 H21 3.2148 no . .
C23 H26 3.3508 no . .
C24 H21 3.2178 no . .
C24 H22 3.2109 no . .
C24 H27 3.4222 no . .
C25 H5 2.5729 no . .
C25 H6 3.2085 no . .
C25 H22 3.2456 no . .
C25 H23 3.2435 no . .
C26 H23 3.3744 no . .
C26 H29 3.1903 no . .
C27 H5 3.2735 no . 7_556
C27 H24 3.4342 no . .
C27 H29 3.2100 no . .
C27 H29 2.9937 no . 7_556
C27 H30 3.2127 no . .
C28 H26 3.2119 no . .
C28 H27 2.8725 no . 7_556
C28 H29 2.8772 no . 7_556
C28 H30 3.2175 no . .
C29 H6 3.5899 no . 7_556
C29 H21 3.4582 no . .
C29 H26 3.1914 no . .
C29 H27 3.2122 no . .
C29 H27 2.9960 no . 7_556
C30 H22 3.3696 no . .
C30 H27 3.2105 no . .
C31 H33A 3.0699 no . .
C31 H33B 3.0302 no . .
C31 H34A 3.1522 no . .
C31 H34B 2.7241 no . .
C32 H34A 3.2234 no . .
C32 H34B 2.9324 no . .
C33 H31A 2.9157 no . .
C33 H31B 3.1578 no . .
C34 H31A 2.7276 no . .
C34 H31B 3.1494 no . .
C34 H32A 3.0781 no . .
C34 H32B 3.1173 no . .
B1 H1A 2.9846 no . .
B1 H4A 2.9299 no . .
B1 H10 3.3730 no . .
B2 H7 3.5384 no . .
B2 H17 2.9989 no . .
B2 H19 2.9263 no . .
B3 H21 2.9947 no . .
B3 H24 2.9300 no . .
H1 H2 3.1232 no . .
H2 H1A 2.5049 no . .
H3 H4 3.1444 no . .
H3 H7 3.0946 no . .
H4 H9 3.5478 no . .
H4 H17 2.4644 no . .
H5 H6 3.1336 no . .
H5 H21 2.4926 no . .
H5 H27 3.2335 no . 7_556
H31A H32A 2.2248 no . .
H31A H32B 2.8068 no . .
H31A H33A 3.3635 no . .
H31A H34B 2.7879 no . .
H31B H32A 2.6374 no . .
H31B H32B 2.2274 no . .
H32A H33A 2.2114 no . .
H32A H33B 2.7483 no . .
H32A H34B 3.3223 no . .
H32B H33A 2.7205 no . .
H32B H33B 2.2109 no . .
H33A H34A 2.6286 no . .
H33A H34B 2.2552 no . .
H33B H34A 2.2521 no . .
H33B H34B 2.8351 no . .
H1A H2A 2.5397 no . .
H1A H6A 3.5803 no . .
H2A H3A 2.5389 no . .
H2A H7 3.4044 no . .
H3A H4A 2.5253 no . .
H4A H9 3.2021 no . .
H4A H14 3.2488 no . .
H6A H7 2.5377 no . .
H6A H10 2.5307 no . .
H7 H11 2.6081 no . .
H9 H10 2.5427 no . .
H9 H14 2.5892 no . .
H9 H17 3.5411 no . .
H11 H12 2.5349 no . .
H11 H19 3.3834 no . .
H12 H13 2.5355 no . .
H12 H20 3.4852 no . .
H13 H14 2.5360 no . .
H13 H16 3.4617 no . .
H14 H17 3.3477 no . .
H16 H17 2.5336 no . .
H16 H20 2.5395 no . .
H19 H20 2.5262 no . .
H21 H22 2.5371 no . .
H21 H29 3.3371 no . .
H22 H23 2.5327 no . .
H22 H30 3.2090 no . .
H23 H24 2.5249 no . .
H23 H26 3.2087 no . .
H24 H27 3.2906 no . .
H26 H27 2.5456 no . .
H26 H30 2.5082 no . .
H27 H29 2.5664 no . 7_556
H29 H30 2.5270 no . .
O1 H3 1.9137 no . 1_565
O1 H4 2.7690 no . 3_666
O1 H6A 3.5837 no . 1_565
O1 H10 3.1504 no . 3_666
O2 H4 1.9954 no . 3_666
O2 H6 3.1593 no . .
O2 H31A 3.3869 no . 7_566
O2 H17 3.0041 no . 3_666
O2 H24 2.7746 no . .
O2 H26 2.5621 no . 1_565
O3 H1 3.2071 no . 1_545
O3 H33B 3.1884 no . 8_555
O3 H4A 2.6167 no . 1_545
O3 H23 2.6451 no . 3_656
O4 H1 3.1961 no . 1_545
O4 H1 2.0984 no . 3_666
O4 H2 3.4659 no . 3_666
O4 H6A 3.5673 no . 3_656
O4 H23 3.1361 no . 3_656
O4 H26 2.8461 no . 3_656
O5 H6 1.8956 no . 7_566
O5 H31A 3.2876 no . .
O5 H34B 3.1273 no . .
O5 H30 3.4979 no . 1_565
O6 H2 1.8871 no . .
O6 H5 3.2733 no . 7_566
O6 H6 3.0668 no . 7_566
O6 H1A 2.5612 no . .
O6 H26 3.3248 no . 1_565
O7 H5 1.9144 no . .
O7 H11 3.5343 no . 8_454
O7 H12 2.9454 no . 8_454
O7 H21 2.5649 no . .
O7 H27 3.5425 no . 7_556
C1 H31A 3.4603 no . 7_566
C1 H33A 3.5774 no . 7_566
C1 H34B 3.1117 no . 7_566
C1 H24 3.2509 no . .
C1 H29 3.5538 no . 7_556
C2 H31B 3.5127 no . 7_556
C2 H33A 3.0609 no . 7_566
C2 H34B 3.2710 no . 7_566
C2 H3A 3.1798 no . 2_656
C3 H32A 3.2380 no . 7_566
C3 H33A 2.9501 no . 7_566
C3 H33A 3.0883 no . 8_565
C3 H3A 2.8174 no . 2_656
C4 H3 3.1376 no . 1_565
C4 H32A 2.7199 no . 7_566
C4 H33A 3.4175 no . 7_566
C4 H33A 3.2753 no . 8_565
C4 H33B 3.4449 no . 8_565
C5 H3 3.4752 no . 1_565
C5 H31A 2.9992 no . 7_566
C5 H32A 3.0766 no . 7_566
C5 H24 3.5860 no . .
C6 H1 3.5052 no . 3_666
C6 H24 3.3283 no . .
C7 H31B 3.5389 no . 7_556
C9 H10 3.0656 no . 3_666
C10 H1 3.1019 no . 3_666
C10 H9 3.4850 no . 3_666
C10 H10 3.0844 no . 3_666
C10 H24 3.1922 no . .
C11 H32B 3.0871 no . 8_555
C11 H33B 3.2472 no . 8_555
C11 H2A 3.4315 no . 2_656
C12 H2A 3.2008 no . 2_656
C12 H21 3.2809 no . 8_555
C12 H29 3.5940 no . 8_555
C13 H34A 3.5975 no . 8_565
C13 H20 3.2800 no . 6_656
C16 H34A 3.4558 no . 3_666
C16 H13 3.2130 no . 6_646
C16 H20 3.4439 no . 6_656
C16 H30 3.1582 no . 3_656
C17 H26 3.3778 no . 3_656
C17 H30 2.9397 no . 3_656
C18 H22 3.2771 no . 3_656
C18 H23 3.3189 no . 3_656
C18 H26 3.4040 no . 3_656
C18 H30 3.3590 no . 3_656
C19 H34A 3.4288 no . 8_555
C19 H16 3.3133 no . 6_646
C19 H22 2.8410 no . 3_656
C20 H13 2.8338 no . 6_646
C20 H16 3.2502 no . 6_646
C20 H21 3.4045 no . 8_555
C20 H22 3.5126 no . 3_656
C20 H22 3.0951 no . 8_555
C21 H12 3.2256 no . 8_454
C21 H16 3.2001 no . 3_666
C21 H17 3.3416 no . 3_666
C21 H20 2.9714 no . 8_454
C22 H14 3.1818 no . 3_666
C22 H19 3.5007 no . 3_656
C22 H20 2.7726 no . 8_454
C23 H9 3.2541 no . 3_666
C23 H14 3.1012 no . 3_666
C24 H2 3.0042 no . .
C24 H1A 3.4686 no . .
C24 H6A 3.5514 no . .
C24 H9 3.4376 no . 3_666
C24 H10 3.3906 no . .
C24 H17 3.1420 no . 3_666
C25 H2 3.1993 no . .
C25 H17 2.8835 no . 3_666
C26 H2 3.3460 no . 1_545
C26 H4 3.3083 no . 3_656
C26 H6 3.2868 no . 1_545
C26 H6A 3.5936 no . .
C27 H31A 3.4993 no . 7_556
C27 H31B 3.4251 no . 7_556
C27 H6A 3.3888 no . .
C29 H1A 3.4632 no . 7_556
C29 H12 3.4901 no . 8_454
C31 H5 2.8317 no . .
C31 H7 3.3531 no . 7_556
C31 H11 3.5409 no . 8_454
C31 H12 3.3867 no . 8_454
C31 H27 3.1085 no . 7_556
C32 H32A 3.3712 no . 2_555
C32 H32B 3.2178 no . 2_555
C32 H7 3.1863 no . 7_556
C32 H11 2.9651 no . 8_454
C33 H32A 3.3704 no . 2_555
C33 H3A 3.5033 no . 8_464
C33 H4A 3.3196 no . 8_464
C33 H11 3.0432 no . 8_454
C34 H5 2.7392 no . .
C34 H19 3.4036 no . 8_454
C34 H21 3.3632 no . .
B1 H3 3.0378 no . 1_565
B1 H4 2.7819 no . 3_666
B1 H31A 3.1117 no . 7_566
B1 H24 3.3415 no . .
B1 H26 3.5560 no . 1_565
B2 H1 3.4412 no . 3_666
B2 H23 2.7024 no . 3_656
B2 H26 3.3208 no . 3_656
B3 H2 2.8305 no . .
B3 H6 2.8783 no . 7_566
B3 H1A 3.5702 no . .
B3 H17 3.3023 no . 3_666
H1 O3 3.2071 no . 1_565
H1 O4 3.1961 no . 1_565
H1 O4 2.0984 no . 3_666
H1 C6 3.5052 no . 3_666
H1 C10 3.1019 no . 3_666
H1 B2 3.4412 no . 3_666
H1 H1 3.2578 no . 3_676
H1 H3 2.3874 no . 1_565
H1 H4 2.1182 no . 3_666
H1 H6A 3.3795 no . 1_565
H1 H10 3.0663 no . 3_666
H2 O4 3.4659 no . 3_666
H2 O6 1.8871 no . .
H2 C24 3.0042 no . .
H2 C25 3.1993 no . .
H2 C26 3.3460 no . 1_565
H2 B3 2.8305 no . .
H2 H4 2.6892 no . 3_666
H2 H6 2.3840 no . .
H2 H31A 3.2171 no . 7_566
H2 H17 3.1211 no . 3_666
H2 H24 2.4617 no . .
H2 H26 2.6690 no . 1_565
H3 O1 1.9137 no . 1_545
H3 C4 3.1376 no . 1_545
H3 C5 3.4752 no . 1_545
H3 B1 3.0378 no . 1_545
H3 H1 2.3874 no . 1_545
H3 H4A 2.4181 no . 1_545
H3 H9 3.5887 no . 1_545
H3 H23 2.7968 no . 3_656
H4 O1 2.7690 no . 3_666
H4 O2 1.9954 no . 3_666
H4 C26 3.3083 no . 3_656
H4 B1 2.7819 no . 3_666
H4 H1 2.1182 no . 3_666
H4 H2 2.6892 no . 3_666
H4 H23 3.5327 no . 3_656
H4 H26 2.3904 no . 3_656
H5 O6 3.2733 no . 7_566
H5 O7 1.9144 no . .
H5 C31 2.8317 no . .
H5 C34 2.7392 no . .
H5 H6 2.4934 no . 7_566
H5 H31A 2.8017 no . .
H5 H31B 3.2144 no . .
H5 H34A 3.0783 no . .
H5 H34B 2.7096 no . .
H6 O2 3.1593 no . .
H6 O5 1.8956 no . 7_566
H6 O6 3.0668 no . 7_566
H6 C26 3.2868 no . 1_565
H6 B3 2.8783 no . 7_566
H6 H2 2.3840 no . .
H6 H5 2.4934 no . 7_566
H6 H6 2.4886 no . 7_566
H6 H31A 3.4925 no . 7_566
H6 H1A 2.9641 no . .
H6 H26 3.2676 no . 1_565
H31A O2 3.3869 no . 7_566
H31A O5 3.2876 no . .
H31A C1 3.4603 no . 7_566
H31A C5 2.9992 no . 7_566
H31A C27 3.4993 no . 7_556
H31A B1 3.1117 no . 7_566
H31A H2 3.2171 no . 7_566
H31A H5 2.8017 no . .
H31A H6 3.4925 no . 7_566
H31A H6A 3.4488 no . 7_556
H31A H7 3.3482 no . 7_556
H31A H27 2.9318 no . 7_556
H31B C2 3.5127 no . 7_556
H31B C7 3.5389 no . 7_556
H31B C27 3.4251 no . 7_556
H31B H5 3.2144 no . .
H31B H2A 2.8247 no . 7_556
H31B H6A 3.2754 no . 7_556
H31B H7 3.0066 no . 7_556
H31B H11 3.4657 no . 8_454
H31B H12 2.9808 no . 8_454
H31B H27 2.5798 no . 7_556
H31B H29 3.3412 no . .
H32A C3 3.2380 no . 7_566
H32A C4 2.7199 no . 7_566
H32A C5 3.0766 no . 7_566
H32A C32 3.3712 no . 2_555
H32A C33 3.3704 no . 2_555
H32A H32A 3.2675 no . 2_555
H32A H32B 3.0303 no . 2_555
H32A H33A 3.2104 no . 2_555
H32A H33B 3.0589 no . 2_555
H32A H4A 2.7718 no . 7_566
H32A H7 2.8350 no . 7_556
H32B C11 3.0871 no . 8_454
H32B C32 3.2178 no . 2_555
H32B H32A 3.0303 no . 2_555
H32B H32B 2.6150 no . 2_555
H32B H2A 3.3733 no . 7_556
H32B H7 3.0127 no . 7_556
H32B H11 2.2875 no . 8_454
H32B H12 3.5949 no . 8_454
H33A C1 3.5774 no . 7_566
H33A C2 3.0609 no . 7_566
H33A C3 2.9501 no . 7_566
H33A C3 3.0883 no . 8_464
H33A C4 3.4175 no . 7_566
H33A C4 3.2753 no . 8_464
H33A H32A 3.2104 no . 2_555
H33A H33A 3.4480 no . 2_555
H33A H2A 3.3178 no . 7_566
H33A H3A 3.1345 no . 7_566
H33A H3A 2.5716 no . 8_464
H33A H4A 2.9530 no . 8_464
H33B O3 3.1884 no . 8_454
H33B C4 3.4449 no . 8_464
H33B C11 3.2472 no . 8_454
H33B H32A 3.0589 no . 2_555
H33B H4A 2.7655 no . 8_464
H33B H11 2.4100 no . 8_454
H33B H19 3.0459 no . 8_454
H34A C13 3.5975 no . 8_464
H34A C16 3.4558 no . 3_666
H34A C19 3.4288 no . 8_454
H34A H5 3.0783 no . .
H34A H13 3.1442 no . 8_464
H34A H16 2.7329 no . 3_666
H34A H19 2.5823 no . 8_454
H34A H21 3.1022 no . .
H34B O5 3.1273 no . .
H34B C1 3.1117 no . 7_566
H34B C2 3.2710 no . 7_566
H34B H5 2.7096 no . .
H34B H1A 3.1265 no . 7_566
H34B H2A 3.4038 no . 7_566
H34B H13 3.4150 no . 8_464
H34B H30 3.5097 no . 1_565
H1A O6 2.5612 no . .
H1A C24 3.4686 no . .
H1A C29 3.4632 no . 7_556
H1A B3 3.5702 no . .
H1A H6 2.9641 no . .
H1A H34B 3.1265 no . 7_566
H1A H24 2.7174 no . .
H1A H27 3.3563 no . .
H1A H29 2.8444 no . 7_556
H2A C11 3.4315 no . 2_656
H2A C12 3.2008 no . 2_656
H2A H31B 2.8247 no . 7_556
H2A H32B 3.3733 no . 7_556
H2A H33A 3.3178 no . 7_566
H2A H34B 3.4038 no . 7_566
H2A H3A 3.0118 no . 2_656
H2A H11 3.5368 no . 2_656
H2A H12 3.1276 no . 2_656
H2A H29 3.4215 no . 7_556
H3A C2 3.1798 no . 2_656
H3A C3 2.8174 no . 2_656
H3A C33 3.5033 no . 8_565
H3A H33A 3.1345 no . 7_566
H3A H33A 2.5716 no . 8_565
H3A H2A 3.0118 no . 2_656
H3A H3A 2.2758 no . 2_656
H4A O3 2.6167 no . 1_565
H4A C33 3.3196 no . 8_565
H4A H3 2.4181 no . 1_565
H4A H32A 2.7718 no . 7_566
H4A H33A 2.9530 no . 8_565
H4A H33B 2.7655 no . 8_565
H6A O1 3.5837 no . 1_545
H6A O4 3.5673 no . 3_656
H6A C24 3.5514 no . .
H6A C26 3.5936 no . .
H6A C27 3.3888 no . .
H6A H1 3.3795 no . 1_545
H6A H31A 3.4488 no . 7_556
H6A H31B 3.2754 no . 7_556
H6A H23 3.4150 no . .
H6A H24 3.0011 no . .
H6A H26 3.2283 no . .
H6A H27 2.8089 no . .
H7 C31 3.3531 no . 7_556
H7 C32 3.1863 no . 7_556
H7 H31A 3.3482 no . 7_556
H7 H31B 3.0066 no . 7_556
H7 H32A 2.8350 no . 7_556
H7 H32B 3.0127 no . 7_556
H9 C10 3.4850 no . 3_666
H9 C23 3.2541 no . 3_666
H9 C24 3.4376 no . 3_666
H9 H3 3.5887 no . 1_565
H9 H10 2.5436 no . 3_666
H9 H23 2.9652 no . 3_666
H9 H24 3.3125 no . 3_666
H10 O1 3.1504 no . 3_666
H10 C9 3.0656 no . 3_666
H10 C10 3.0844 no . 3_666
H10 C24 3.3906 no . .
H10 H1 3.0663 no . 3_666
H10 H9 2.5436 no . 3_666
H10 H10 2.5830 no . 3_666
H10 H23 3.2156 no . .
H10 H24 2.7241 no . .
H11 O7 3.5343 no . 8_555
H11 C31 3.5409 no . 8_555
H11 C32 2.9651 no . 8_555
H11 C33 3.0432 no . 8_555
H11 H31B 3.4657 no . 8_555
H11 H32B 2.2875 no . 8_555
H11 H33B 2.4100 no . 8_555
H11 H2A 3.5368 no . 2_656
H12 O7 2.9454 no . 8_555
H12 C21 3.2256 no . 8_555
H12 C29 3.4901 no . 8_555
H12 C31 3.3867 no . 8_555
H12 H31B 2.9808 no . 8_555
H12 H32B 3.5949 no . 8_555
H12 H2A 3.1276 no . 2_656
H12 H21 2.5132 no . 8_555
H12 H22 3.5343 no . 8_555
H12 H29 2.8482 no . 8_555
H13 C16 3.2130 no . 6_656
H13 C20 2.8338 no . 6_656
H13 H34A 3.1442 no . 8_565
H13 H34B 3.4150 no . 8_565
H13 H16 3.3160 no . 6_656
H13 H20 2.6263 no . 6_656
H13 H22 3.3831 no . 8_555
H13 H30 3.0988 no . 8_555
H14 C22 3.1818 no . 3_666
H14 C23 3.1012 no . 3_666
H14 H20 3.3869 no . 6_656
H14 H22 3.2241 no . 3_666
H14 H23 3.0773 no . 3_666
H16 C19 3.3133 no . 6_656
H16 C20 3.2502 no . 6_656
H16 C21 3.2001 no . 3_666
H16 H34A 2.7329 no . 3_666
H16 H13 3.3160 no . 6_646
H16 H19 2.8482 no . 6_656
H16 H20 2.7237 no . 6_656
H16 H21 2.9863 no . 3_666
H16 H22 3.4637 no . 8_555
H16 H30 3.4640 no . 3_656
H17 O2 3.0041 no . 3_666
H17 C21 3.3416 no . 3_666
H17 C24 3.1420 no . 3_666
H17 C25 2.8835 no . 3_666
H17 B3 3.3023 no . 3_666
H17 H2 3.1211 no . 3_666
H17 H24 3.4387 no . 3_666
H17 H26 3.1217 no . 3_656
H17 H30 3.1012 no . 3_656
H19 C22 3.5007 no . 3_656
H19 C34 3.4036 no . 8_555
H19 H33B 3.0459 no . 8_555
H19 H34A 2.5823 no . 8_555
H19 H16 2.8482 no . 6_646
H19 H22 2.7060 no . 3_656
H20 C13 3.2800 no . 6_646
H20 C16 3.4439 no . 6_646
H20 C21 2.9714 no . 8_555
H20 C22 2.7726 no . 8_555
H20 H13 2.6263 no . 6_646
H20 H14 3.3869 no . 6_646
H20 H16 2.7237 no . 6_646
H20 H21 2.7465 no . 8_555
H20 H22 2.3539 no . 8_555
H21 O7 2.5649 no . .
H21 C12 3.2809 no . 8_454
H21 C20 3.4045 no . 8_454
H21 C34 3.3632 no . .
H21 H34A 3.1022 no . .
H21 H12 2.5132 no . 8_454
H21 H16 2.9863 no . 3_666
H21 H20 2.7465 no . 8_454
H22 C18 3.2771 no . 3_656
H22 C19 2.8410 no . 3_656
H22 C20 3.5126 no . 3_656
H22 C20 3.0951 no . 8_454
H22 H12 3.5343 no . 8_454
H22 H13 3.3831 no . 8_454
H22 H14 3.2241 no . 3_666
H22 H16 3.4637 no . 8_454
H22 H19 2.7060 no . 3_656
H22 H20 2.3539 no . 8_454
H23 O3 2.6451 no . 3_656
H23 O4 3.1361 no . 3_656
H23 C18 3.3189 no . 3_656
H23 B2 2.7024 no . 3_656
H23 H3 2.7968 no . 3_656
H23 H4 3.5327 no . 3_656
H23 H6A 3.4150 no . .
H23 H9 2.9652 no . 3_666
H23 H10 3.2156 no . .
H23 H14 3.0773 no . 3_666
H24 O2 2.7746 no . .
H24 C1 3.2509 no . .
H24 C5 3.5860 no . .
H24 C6 3.3283 no . .
H24 C10 3.1922 no . .
H24 B1 3.3415 no . .
H24 H2 2.4617 no . .
H24 H1A 2.7174 no . .
H24 H6A 3.0011 no . .
H24 H9 3.3125 no . 3_666
H24 H10 2.7241 no . .
H24 H17 3.4387 no . 3_666
H26 O2 2.5621 no . 1_545
H26 O4 2.8461 no . 3_656
H26 O6 3.3248 no . 1_545
H26 C17 3.3778 no . 3_656
H26 C18 3.4040 no . 3_656
H26 B1 3.5560 no . 1_545
H26 B2 3.3208 no . 3_656
H26 H2 2.6690 no . 1_545
H26 H4 2.3904 no . 3_656
H26 H6 3.2676 no . 1_545
H26 H6A 3.2283 no . .
H26 H17 3.1217 no . 3_656
H27 O7 3.5425 no . 7_556
H27 C31 3.1085 no . 7_556
H27 H31A 2.9318 no . 7_556
H27 H31B 2.5798 no . 7_556
H27 H1A 3.3563 no . .
H27 H6A 2.8089 no . .
H29 C1 3.5538 no . 7_556
H29 C12 3.5940 no . 8_454
H29 H31B 3.3412 no . .
H29 H1A 2.8444 no . 7_556
H29 H2A 3.4215 no . 7_556
H29 H12 2.8482 no . 8_454
H30 O5 3.4979 no . 1_545
H30 C16 3.1582 no . 3_656
H30 C17 2.9397 no . 3_656
H30 C18 3.3590 no . 3_656
H30 H34B 3.5097 no . 1_545
H30 H13 3.0988 no . 8_454
H30 H16 3.4640 no . 3_656
H30 H17 3.1012 no . 3_656

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1 H1 O4 . . 3_666 2.8868(17) 0.840 2.098 156.2 no
O2 H2 O6 . . . 2.699(2) 0.840 1.887 162.2 no
O3 H3 O1 . . 1_545 2.7520(17) 0.840 1.914 175.9 no
O4 H4 O2 . . 3_666 2.723(2) 0.840 1.995 144.5 no
O5 H5 O7 . . . 2.7097(17) 0.840 1.914 157.6 no
O6 H6 O5 . . 7_566 2.726(2) 0.840 1.896 169.5 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
_database_code_depnum_ccdc_archive 'CCDC 982377'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_Dimer

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C50 H48 B4 Fe4 O8'
_chemical_formula_moiety         'C50 H48 B4 Fe4 O8'
_chemical_formula_weight         1043.55
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   8.47820(15)
_cell_length_b                   10.08625(18)
_cell_length_c                   25.0146(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 91.4018(7)
_cell_angle_gamma                90.0000
_cell_volume                     2138.44(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    27157
_cell_measurement_theta_min      3.14
_cell_measurement_theta_max      27.49
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1072.00
_exptl_absorpt_coefficient_mu    1.388
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.847
_exptl_absorpt_correction_T_max  0.973

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      123
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            36041
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             4879
_reflns_number_gt                4316
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0286
_refine_ls_wR_factor_ref         0.0765
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4879
_refine_ls_number_parameters     298
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0422P)²+0.5926P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.720
_refine_diff_density_min         -0.330
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
B B 0.0013 0.0007
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Fe Fe 0.3463 0.8444
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.55408(3) 0.29316(2) 0.420380(9) 0.01631(8) Uani 1.0 4 d . . .
Fe2 Fe 1.01392(3) 0.71259(2) 0.718365(9) 0.01533(7) Uani 1.0 4 d . . .
O1 O 0.67791(14) 0.18311(11) 0.56840(5) 0.0222(3) Uani 1.0 4 d . . .
O2 O 0.85994(13) 0.12314(11) 0.50055(5) 0.0236(3) Uani 1.0 4 d . . .
O3 O 0.90013(13) 0.47085(11) 0.60429(4) 0.0205(3) Uani 1.0 4 d . . .
O4 O 1.06201(14) 0.33782(12) 0.66363(4) 0.0225(3) Uani 1.0 4 d . . .
C1 C 0.4224(2) 0.13212(17) 0.39647(7) 0.0252(4) Uani 1.0 4 d . . .
C2 C 0.3359(2) 0.20960(17) 0.43333(7) 0.0253(4) Uani 1.0 4 d . . .
C3 C 0.4262(2) 0.21549(16) 0.48222(7) 0.0226(4) Uani 1.0 4 d . . .
C4 C 0.57000(19) 0.14343(15) 0.47582(6) 0.0202(4) Uani 1.0 4 d . . .
C5 C 0.5655(2) 0.09189(16) 0.42221(7) 0.0221(4) Uani 1.0 4 d . . .
C6 C 0.72135(18) 0.34985(15) 0.36689(6) 0.0169(3) Uani 1.0 4 d . . .
C7 C 0.57623(18) 0.41821(16) 0.35620(7) 0.0201(4) Uani 1.0 4 d . . .
C8 C 0.53616(19) 0.49190(16) 0.40240(7) 0.0235(4) Uani 1.0 4 d . . .
C9 C 0.6560(2) 0.46939(15) 0.44247(7) 0.0217(4) Uani 1.0 4 d . . .
C10 C 0.76989(18) 0.38197(15) 0.42059(6) 0.0180(3) Uani 1.0 4 d . . .
C11 C 0.8071(2) 0.18856(16) 0.60660(7) 0.0219(4) Uani 1.0 4 d . . .
C12 C 0.9944(2) 0.14724(18) 0.53546(7) 0.0245(4) Uani 1.0 4 d . . .
C13 C 0.95597(19) 0.24100(17) 0.58098(6) 0.0194(4) Uani 1.0 4 d . . .
C14 C 0.93065(19) 0.38237(15) 0.56101(6) 0.0195(4) Uani 1.0 4 d . . .
C15 C 1.0925(2) 0.24438(18) 0.62185(7) 0.0235(4) Uani 1.0 4 d . . .
C16 C 0.91596(18) 0.53148(16) 0.70123(6) 0.0191(4) Uani 1.0 4 d . . .
C17 C 0.79942(18) 0.63414(17) 0.69924(7) 0.0220(4) Uani 1.0 4 d . . .
C18 C 0.7941(2) 0.69699(17) 0.74995(7) 0.0243(4) Uani 1.0 4 d . . .
C19 C 0.9090(2) 0.63477(17) 0.78423(6) 0.0235(4) Uani 1.0 4 d . . .
C20 C 0.98304(19) 0.53273(16) 0.75468(6) 0.0207(4) Uani 1.0 4 d . . .
C21 C 1.20358(18) 0.74272(16) 0.66963(6) 0.0178(3) Uani 1.0 4 d . . .
C22 C 1.0781(2) 0.83389(16) 0.65715(7) 0.0208(4) Uani 1.0 4 d . . .
C23 C 1.0473(2) 0.90914(16) 0.70433(7) 0.0253(4) Uani 1.0 4 d . . .
C24 C 1.1520(2) 0.86448(17) 0.74566(7) 0.0258(4) Uani 1.0 4 d . . .
C25 C 1.24753(19) 0.76154(17) 0.72444(6) 0.0214(4) Uani 1.0 4 d . . .
B1 B 0.7101(3) 0.14727(17) 0.51710(7) 0.0203(4) Uani 1.0 4 d . . .
B2 B 0.9649(2) 0.44367(18) 0.65389(7) 0.0192(4) Uani 1.0 4 d . . .
H11A H 0.8276 0.0987 0.6211 0.0263 Uiso 1.0 4 calc R . .
H11B H 0.7787 0.2470 0.6367 0.0263 Uiso 1.0 4 calc R . .
H12A H 1.0807 0.1857 0.5144 0.0294 Uiso 1.0 4 calc R . .
H12B H 1.0322 0.0619 0.5505 0.0294 Uiso 1.0 4 calc R . .
H14A H 1.0257 0.4124 0.5423 0.0233 Uiso 1.0 4 calc R . .
H14B H 0.8405 0.3842 0.5351 0.0233 Uiso 1.0 4 calc R . .
H15A H 1.1076 0.1550 0.6375 0.0282 Uiso 1.0 4 calc R . .
H15B H 1.1908 0.2694 0.6038 0.0282 Uiso 1.0 4 calc R . .
H1 H 0.3898 0.1111 0.3609 0.0302 Uiso 1.0 4 calc R . .
H2 H 0.2361 0.2500 0.4266 0.0304 Uiso 1.0 4 calc R . .
H3 H 0.3958 0.2600 0.5138 0.0271 Uiso 1.0 4 calc R . .
H5 H 0.6453 0.0395 0.4066 0.0265 Uiso 1.0 4 calc R . .
H7 H 0.5164 0.4149 0.3236 0.0241 Uiso 1.0 4 calc R . .
H8 H 0.4457 0.5465 0.4060 0.0282 Uiso 1.0 4 calc R . .
H9 H 0.6592 0.5061 0.4775 0.0261 Uiso 1.0 4 calc R . .
H10 H 0.8624 0.3504 0.4386 0.0216 Uiso 1.0 4 calc R . .
H17 H 0.7357 0.6567 0.6688 0.0264 Uiso 1.0 4 calc R . .
H18 H 0.7263 0.7678 0.7594 0.0292 Uiso 1.0 4 calc R . .
H19 H 0.9319 0.6575 0.8204 0.0282 Uiso 1.0 4 calc R . .
H20 H 1.0634 0.4750 0.7680 0.0248 Uiso 1.0 4 calc R . .
H22 H 1.0248 0.8428 0.6235 0.0250 Uiso 1.0 4 calc R . .
H23 H 0.9704 0.9770 0.7074 0.0303 Uiso 1.0 4 calc R . .
H24 H 1.1574 0.8974 0.7812 0.0310 Uiso 1.0 4 calc R . .
H25 H 1.3271 0.7137 0.7436 0.0257 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Fe1 C1 2.0519(18) yes . .
Fe1 C2 2.0658(18) yes . .
Fe1 C3 2.0652(18) yes . .
Fe1 C4 2.0526(16) yes . .
Fe1 C5 2.0328(17) yes . .
Fe1 C6 2.0546(16) yes . .
Fe1 C7 2.0538(18) yes . .
Fe1 C8 2.0592(17) yes . .
Fe1 C9 2.0463(16) yes . .
Fe1 C10 2.0371(16) yes . .
Fe2 C16 2.0477(16) yes . .
Fe2 C17 2.0297(16) yes . .
Fe2 C18 2.0479(18) yes . .
Fe2 C19 2.0480(16) yes . .
Fe2 C20 2.0485(16) yes . .
Fe2 C21 2.0640(16) yes . .
Fe2 C22 2.0442(18) yes . .
Fe2 C23 2.0343(17) yes . .
Fe2 C24 2.0356(18) yes . .
Fe2 C25 2.0433(17) yes . .
O1 C11 1.437(2) yes . .
O1 B1 1.367(3) yes . .
O2 C12 1.440(2) yes . .
O2 B1 1.367(3) yes . .
O3 C14 1.4315(19) yes . .
O3 B2 1.372(2) yes . .
O4 C15 1.435(2) yes . .
O4 B2 1.366(3) yes . .
C1 C2 1.425(3) yes . .
C1 C5 1.419(3) yes . .
C2 C3 1.428(3) yes . .
C3 C4 1.432(3) yes . .
C4 C5 1.438(3) yes . .
C4 B1 1.555(3) yes . .
C6 C7 1.430(3) yes . .
C6 C10 1.432(3) yes . .
C6 C21 1.463(3) yes . 3_766
C7 C8 1.422(3) yes . .
C8 C9 1.428(3) yes . .
C9 C10 1.427(3) yes . .
C11 C13 1.524(3) yes . .
C12 C13 1.522(3) yes . .
C13 C14 1.524(3) yes . .
C13 C15 1.526(3) yes . .
C16 C17 1.431(3) yes . .
C16 C20 1.440(3) yes . .
C16 B2 1.544(3) yes . .
C17 C18 1.420(3) yes . .
C18 C19 1.427(3) yes . .
C19 C20 1.422(3) yes . .
C21 C22 1.435(3) yes . .
C21 C25 1.425(3) yes . .
C22 C23 1.433(3) yes . .
C23 C24 1.419(3) yes . .
C24 C25 1.427(3) yes . .
C1 H1 0.950 no . .
C2 H2 0.950 no . .
C3 H3 0.950 no . .
C5 H5 0.950 no . .
C7 H7 0.950 no . .
C8 H8 0.950 no . .
C9 H9 0.950 no . .
C10 H10 0.950 no . .
C11 H11A 0.990 no . .
C11 H11B 0.990 no . .
C12 H12A 0.990 no . .
C12 H12B 0.990 no . .
C14 H14A 0.990 no . .
C14 H14B 0.990 no . .
C15 H15A 0.990 no . .
C15 H15B 0.990 no . .
C17 H17 0.950 no . .
C18 H18 0.950 no . .
C19 H19 0.950 no . .
C20 H20 0.950 no . .
C22 H22 0.950 no . .
C23 H23 0.950 no . .
C24 H24 0.950 no . .
C25 H25 0.950 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C1 Fe1 C2 40.51(7) yes . . .
C1 Fe1 C3 68.04(7) yes . . .
C1 Fe1 C4 68.95(7) yes . . .
C1 Fe1 C5 40.66(7) yes . . .
C1 Fe1 C6 114.20(7) yes . . .
C1 Fe1 C7 108.53(7) yes . . .
C1 Fe1 C8 132.08(7) yes . . .
C1 Fe1 C9 171.65(7) yes . . .
C1 Fe1 C10 146.22(7) yes . . .
C2 Fe1 C3 40.45(7) yes . . .
C2 Fe1 C4 68.79(7) yes . . .
C2 Fe1 C5 68.37(7) yes . . .
C2 Fe1 C6 148.29(7) yes . . .
C2 Fe1 C7 118.20(7) yes . . .
C2 Fe1 C8 111.71(7) yes . . .
C2 Fe1 C9 133.29(7) yes . . .
C2 Fe1 C10 170.68(7) yes . . .
C3 Fe1 C4 40.70(7) yes . . .
C3 Fe1 C5 68.28(7) yes . . .
C3 Fe1 C6 167.66(7) yes . . .
C3 Fe1 C7 151.43(7) yes . . .
C3 Fe1 C8 119.71(7) yes . . .
C3 Fe1 C9 110.68(7) yes . . .
C3 Fe1 C10 130.77(7) yes . . .
C4 Fe1 C5 41.21(7) yes . . .
C4 Fe1 C6 127.57(7) yes . . .
C4 Fe1 C7 166.96(7) yes . . .
C4 Fe1 C8 150.12(7) yes . . .
C4 Fe1 C9 115.87(7) yes . . .
C4 Fe1 C10 106.12(7) yes . . .
C5 Fe1 C6 105.03(7) yes . . .
C5 Fe1 C7 128.73(7) yes . . .
C5 Fe1 C8 168.60(7) yes . . .
C5 Fe1 C9 147.33(7) yes . . .
C5 Fe1 C10 113.37(7) yes . . .
C6 Fe1 C7 40.73(6) yes . . .
C6 Fe1 C8 68.61(7) yes . . .
C6 Fe1 C9 68.94(7) yes . . .
C6 Fe1 C10 40.98(6) yes . . .
C7 Fe1 C8 40.46(7) yes . . .
C7 Fe1 C9 68.38(7) yes . . .
C7 Fe1 C10 68.45(6) yes . . .
C8 Fe1 C9 40.69(7) yes . . .
C8 Fe1 C10 68.53(7) yes . . .
C9 Fe1 C10 40.91(7) yes . . .
C16 Fe2 C17 41.10(7) yes . . .
C16 Fe2 C18 69.14(7) yes . . .
C16 Fe2 C19 69.18(7) yes . . .
C16 Fe2 C20 41.17(6) yes . . .
C16 Fe2 C21 109.00(7) yes . . .
C16 Fe2 C22 119.42(7) yes . . .
C16 Fe2 C23 152.96(7) yes . . .
C16 Fe2 C24 165.58(7) yes . . .
C16 Fe2 C25 128.21(7) yes . . .
C17 Fe2 C18 40.75(7) yes . . .
C17 Fe2 C19 68.64(7) yes . . .
C17 Fe2 C20 68.64(7) yes . . .
C17 Fe2 C21 128.66(7) yes . . .
C17 Fe2 C22 108.07(7) yes . . .
C17 Fe2 C23 117.84(7) yes . . .
C17 Fe2 C24 151.27(7) yes . . .
C17 Fe2 C25 166.66(7) yes . . .
C18 Fe2 C19 40.78(7) yes . . .
C18 Fe2 C20 68.50(7) yes . . .
C18 Fe2 C21 165.61(7) yes . . .
C18 Fe2 C22 126.62(7) yes . . .
C18 Fe2 C23 105.86(7) yes . . .
C18 Fe2 C24 116.71(7) yes . . .
C18 Fe2 C25 151.58(7) yes . . .
C19 Fe2 C20 40.63(7) yes . . .
C19 Fe2 C21 153.09(7) yes . . .
C19 Fe2 C22 163.93(7) yes . . .
C19 Fe2 C23 125.27(7) yes . . .
C19 Fe2 C24 106.03(7) yes . . .
C19 Fe2 C25 118.18(7) yes . . .
C20 Fe2 C21 120.14(7) yes . . .
C20 Fe2 C22 154.35(7) yes . . .
C20 Fe2 C23 163.61(7) yes . . .
C20 Fe2 C24 126.61(7) yes . . .
C20 Fe2 C25 108.37(7) yes . . .
C21 Fe2 C22 40.88(7) yes . . .
C21 Fe2 C23 68.95(7) yes . . .
C21 Fe2 C24 68.75(7) yes . . .
C21 Fe2 C25 40.59(6) yes . . .
C22 Fe2 C23 41.13(7) yes . . .
C22 Fe2 C24 68.86(7) yes . . .
C22 Fe2 C25 68.64(7) yes . . .
C23 Fe2 C24 40.81(7) yes . . .
C23 Fe2 C25 68.81(7) yes . . .
C24 Fe2 C25 40.97(7) yes . . .
C11 O1 B1 117.88(14) yes . . .
C12 O2 B1 120.93(14) yes . . .
C14 O3 B2 118.91(13) yes . . .
C15 O4 B2 120.11(13) yes . . .
Fe1 C1 C2 70.27(10) yes . . .
Fe1 C1 C5 68.95(10) yes . . .
C2 C1 C5 108.13(15) yes . . .
Fe1 C2 C1 69.22(10) yes . . .
Fe1 C2 C3 69.75(10) yes . . .
C1 C2 C3 107.65(15) yes . . .
Fe1 C3 C2 69.80(10) yes . . .
Fe1 C3 C4 69.18(10) yes . . .
C2 C3 C4 108.86(15) yes . . .
Fe1 C4 C3 70.12(10) yes . . .
Fe1 C4 C5 68.66(9) yes . . .
Fe1 C4 B1 117.82(11) yes . . .
C3 C4 C5 106.54(14) yes . . .
C3 C4 B1 123.50(14) yes . . .
C5 C4 B1 129.09(15) yes . . .
Fe1 C5 C1 70.39(10) yes . . .
Fe1 C5 C4 70.13(9) yes . . .
C1 C5 C4 108.82(15) yes . . .
Fe1 C6 C7 69.61(10) yes . . .
Fe1 C6 C10 68.85(9) yes . . .
Fe1 C6 C21 123.15(11) yes . . 3_766
C7 C6 C10 107.01(14) yes . . .
C7 C6 C21 125.21(14) yes . . 3_766
C10 C6 C21 127.63(14) yes . . 3_766
Fe1 C7 C6 69.66(9) yes . . .
Fe1 C7 C8 69.97(10) yes . . .
C6 C7 C8 108.76(14) yes . . .
Fe1 C8 C7 69.57(10) yes . . .
Fe1 C8 C9 69.17(9) yes . . .
C7 C8 C9 107.91(14) yes . . .
Fe1 C9 C8 70.14(10) yes . . .
Fe1 C9 C10 69.20(9) yes . . .
C8 C9 C10 107.80(15) yes . . .
Fe1 C10 C6 70.17(9) yes . . .
Fe1 C10 C9 69.90(9) yes . . .
C6 C10 C9 108.53(14) yes . . .
O1 C11 C13 111.06(14) yes . . .
O2 C12 C13 112.20(14) yes . . .
C11 C13 C12 107.09(14) yes . . .
C11 C13 C14 110.55(14) yes . . .
C11 C13 C15 110.39(14) yes . . .
C12 C13 C14 111.54(13) yes . . .
C12 C13 C15 110.02(14) yes . . .
C14 C13 C15 107.28(14) yes . . .
O3 C14 C13 111.22(12) yes . . .
O4 C15 C13 110.82(14) yes . . .
Fe2 C16 C17 68.78(10) yes . . .
Fe2 C16 C20 69.45(9) yes . . .
Fe2 C16 B2 123.85(12) yes . . .
C17 C16 C20 106.41(14) yes . . .
C17 C16 B2 125.93(14) yes . . .
C20 C16 B2 127.56(15) yes . . .
Fe2 C17 C16 70.13(9) yes . . .
Fe2 C17 C18 70.31(10) yes . . .
C16 C17 C18 109.20(15) yes . . .
Fe2 C18 C17 68.94(10) yes . . .
Fe2 C18 C19 69.62(10) yes . . .
C17 C18 C19 107.73(15) yes . . .
Fe2 C19 C18 69.61(10) yes . . .
Fe2 C19 C20 69.70(9) yes . . .
C18 C19 C20 108.02(14) yes . . .
Fe2 C20 C16 69.38(9) yes . . .
Fe2 C20 C19 69.66(10) yes . . .
C16 C20 C19 108.63(14) yes . . .
Fe2 C21 C6 129.20(12) yes . . 3_766
Fe2 C21 C22 68.82(10) yes . . .
Fe2 C21 C25 68.92(9) yes . . .
C6 C21 C22 127.22(14) yes 3_766 . .
C6 C21 C25 125.34(14) yes 3_766 . .
C22 C21 C25 107.40(14) yes . . .
Fe2 C22 C21 70.30(10) yes . . .
Fe2 C22 C23 69.07(10) yes . . .
C21 C22 C23 108.02(15) yes . . .
Fe2 C23 C22 69.81(10) yes . . .
Fe2 C23 C24 69.64(10) yes . . .
C22 C23 C24 107.99(15) yes . . .
Fe2 C24 C23 69.55(10) yes . . .
Fe2 C24 C25 69.80(10) yes . . .
C23 C24 C25 108.08(15) yes . . .
Fe2 C25 C21 70.49(9) yes . . .
Fe2 C25 C24 69.23(10) yes . . .
C21 C25 C24 108.50(14) yes . . .
O1 B1 O2 122.66(15) yes . . .
O1 B1 C4 117.57(15) yes . . .
O2 B1 C4 119.65(15) yes . . .
O3 B2 O4 122.92(15) yes . . .
O3 B2 C16 118.01(15) yes . . .
O4 B2 C16 118.93(14) yes . . .
Fe1 C1 H1 126.408 no . . .
C2 C1 H1 125.934 no . . .
C5 C1 H1 125.938 no . . .
Fe1 C2 H2 126.425 no . . .
C1 C2 H2 126.189 no . . .
C3 C2 H2 126.161 no . . .
Fe1 C3 H3 127.036 no . . .
C2 C3 H3 125.570 no . . .
C4 C3 H3 125.567 no . . .
Fe1 C5 H5 125.473 no . . .
C1 C5 H5 125.598 no . . .
C4 C5 H5 125.585 no . . .
Fe1 C7 H7 126.326 no . . .
C6 C7 H7 125.622 no . . .
C8 C7 H7 125.619 no . . .
Fe1 C8 H8 126.784 no . . .
C7 C8 H8 126.057 no . . .
C9 C8 H8 126.037 no . . .
Fe1 C9 H9 126.136 no . . .
C8 C9 H9 126.103 no . . .
C10 C9 H9 126.100 no . . .
Fe1 C10 H10 125.780 no . . .
C6 C10 H10 125.748 no . . .
C9 C10 H10 125.722 no . . .
O1 C11 H11A 109.432 no . . .
O1 C11 H11B 109.422 no . . .
C13 C11 H11A 109.430 no . . .
C13 C11 H11B 109.427 no . . .
H11A C11 H11B 108.019 no . . .
O2 C12 H12A 109.168 no . . .
O2 C12 H12B 109.171 no . . .
C13 C12 H12A 109.166 no . . .
C13 C12 H12B 109.164 no . . .
H12A C12 H12B 107.880 no . . .
O3 C14 H14A 109.391 no . . .
O3 C14 H14B 109.393 no . . .
C13 C14 H14A 109.383 no . . .
C13 C14 H14B 109.384 no . . .
H14A C14 H14B 108.010 no . . .
O4 C15 H15A 109.487 no . . .
O4 C15 H15B 109.480 no . . .
C13 C15 H15A 109.478 no . . .
C13 C15 H15B 109.470 no . . .
H15A C15 H15B 108.061 no . . .
Fe2 C17 H17 125.751 no . . .
C16 C17 H17 125.409 no . . .
C18 C17 H17 125.392 no . . .
Fe2 C18 H18 126.868 no . . .
C17 C18 H18 126.123 no . . .
C19 C18 H18 126.150 no . . .
Fe2 C19 H19 126.273 no . . .
C18 C19 H19 125.987 no . . .
C20 C19 H19 125.989 no . . .
Fe2 C20 H20 126.852 no . . .
C16 C20 H20 125.692 no . . .
C19 C20 H20 125.677 no . . .
Fe2 C22 H22 126.214 no . . .
C21 C22 H22 125.987 no . . .
C23 C22 H22 125.989 no . . .
Fe2 C23 H23 126.116 no . . .
C22 C23 H23 126.024 no . . .
C24 C23 H23 125.989 no . . .
Fe2 C24 H24 126.270 no . . .
C23 C24 H24 125.959 no . . .
C25 C24 H24 125.958 no . . .
Fe2 C25 H25 126.108 no . . .
C21 C25 H25 125.761 no . . .
C24 C25 H25 125.740 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C1 Fe1 C2 C1 0.00(8) no . . . .
C1 Fe1 C2 C3 119.05(13) no . . . .
C2 Fe1 C1 C2 -0.00(8) no . . . .
C2 Fe1 C1 C5 -119.48(13) no . . . .
C1 Fe1 C3 C2 -37.75(7) no . . . .
C1 Fe1 C3 C4 82.81(8) no . . . .
C3 Fe1 C1 C2 37.70(7) no . . . .
C3 Fe1 C1 C5 -81.78(8) no . . . .
C1 Fe1 C4 C3 -80.38(8) no . . . .
C1 Fe1 C4 C5 37.40(7) no . . . .
C1 Fe1 C4 B1 161.40(12) no . . . .
C4 Fe1 C1 C2 81.59(8) no . . . .
C4 Fe1 C1 C5 -37.90(7) no . . . .
C1 Fe1 C5 C1 0.00(8) no . . . .
C1 Fe1 C5 C4 -119.53(13) no . . . .
C5 Fe1 C1 C2 119.48(13) no . . . .
C5 Fe1 C1 C5 -0.00(8) no . . . .
C1 Fe1 C6 C7 90.70(8) no . . . .
C1 Fe1 C6 C10 -150.72(7) no . . . .
C1 Fe1 C6 C21 -28.76(13) no . . . 3_766
C6 Fe1 C1 C2 -155.50(6) no . . . .
C6 Fe1 C1 C5 85.01(8) no . . . .
C1 Fe1 C7 C6 -105.86(8) no . . . .
C1 Fe1 C7 C8 134.13(7) no . . . .
C7 Fe1 C1 C2 -112.01(7) no . . . .
C7 Fe1 C1 C5 128.50(7) no . . . .
C1 Fe1 C8 C7 -66.48(11) no . . . .
C1 Fe1 C8 C9 173.99(7) no . . . .
C8 Fe1 C1 C2 -73.15(11) no . . . .
C8 Fe1 C1 C5 167.37(7) no . . . .
C1 Fe1 C10 C6 53.35(14) no . . . .
C1 Fe1 C10 C9 172.81(10) no . . . .
C10 Fe1 C1 C2 169.27(9) no . . . .
C10 Fe1 C1 C5 49.79(15) no . . . .
C2 Fe1 C3 C2 -0.00(8) no . . . .
C2 Fe1 C3 C4 120.56(12) no . . . .
C3 Fe1 C2 C1 -119.05(12) no . . . .
C3 Fe1 C2 C3 -0.00(7) no . . . .
C2 Fe1 C4 C3 -36.81(7) no . . . .
C2 Fe1 C4 C5 80.97(8) no . . . .
C2 Fe1 C4 B1 -155.03(12) no . . . .
C4 Fe1 C2 C1 -82.02(8) no . . . .
C4 Fe1 C2 C3 37.03(7) no . . . .
C2 Fe1 C5 C1 37.46(7) no . . . .
C2 Fe1 C5 C4 -82.07(8) no . . . .
C5 Fe1 C2 C1 -37.60(7) no . . . .
C5 Fe1 C2 C3 81.46(8) no . . . .
C2 Fe1 C6 C7 59.87(14) no . . . .
C2 Fe1 C6 C10 178.45(10) no . . . .
C2 Fe1 C6 C21 -59.59(18) no . . . 3_766
C6 Fe1 C2 C1 46.03(15) no . . . .
C6 Fe1 C2 C3 165.08(9) no . . . .
C2 Fe1 C7 C6 -148.95(7) no . . . .
C2 Fe1 C7 C8 91.03(8) no . . . .
C7 Fe1 C2 C1 85.85(9) no . . . .
C7 Fe1 C2 C3 -155.10(7) no . . . .
C2 Fe1 C8 C7 -108.48(8) no . . . .
C2 Fe1 C8 C9 132.00(7) no . . . .
C8 Fe1 C2 C1 130.14(7) no . . . .
C8 Fe1 C2 C3 -110.81(8) no . . . .
C2 Fe1 C9 C8 -71.56(11) no . . . .
C2 Fe1 C9 C10 169.44(7) no . . . .
C9 Fe1 C2 C1 171.88(7) no . . . .
C9 Fe1 C2 C3 -69.07(11) no . . . .
C3 Fe1 C4 C3 -0.00(8) no . . . .
C3 Fe1 C4 C5 117.79(12) no . . . .
C3 Fe1 C4 B1 -118.21(14) no . . . .
C4 Fe1 C3 C2 -120.56(12) no . . . .
C4 Fe1 C3 C4 -0.00(7) no . . . .
C3 Fe1 C5 C1 81.14(8) no . . . .
C3 Fe1 C5 C4 -38.39(7) no . . . .
C5 Fe1 C3 C2 -81.71(8) no . . . .
C5 Fe1 C3 C4 38.86(7) no . . . .
C3 Fe1 C7 C6 176.22(11) no . . . .
C3 Fe1 C7 C8 56.21(16) no . . . .
C7 Fe1 C3 C2 50.88(16) no . . . .
C7 Fe1 C3 C4 171.44(11) no . . . .
C3 Fe1 C8 C7 -152.76(7) no . . . .
C3 Fe1 C8 C9 87.71(9) no . . . .
C8 Fe1 C3 C2 89.26(8) no . . . .
C8 Fe1 C3 C4 -150.18(7) no . . . .
C3 Fe1 C9 C8 -111.93(8) no . . . .
C3 Fe1 C9 C10 129.07(7) no . . . .
C9 Fe1 C3 C2 133.39(7) no . . . .
C9 Fe1 C3 C4 -106.04(8) no . . . .
C3 Fe1 C10 C6 166.98(7) no . . . .
C3 Fe1 C10 C9 -73.56(10) no . . . .
C10 Fe1 C3 C2 175.56(6) no . . . .
C10 Fe1 C3 C4 -63.87(10) no . . . .
C4 Fe1 C5 C1 119.53(12) no . . . .
C4 Fe1 C5 C4 0.00(7) no . . . .
C5 Fe1 C4 C3 -117.79(12) no . . . .
C5 Fe1 C4 C5 -0.00(8) no . . . .
C5 Fe1 C4 B1 124.00(15) no . . . .
C4 Fe1 C6 C7 172.00(6) no . . . .
C4 Fe1 C6 C10 -69.42(9) no . . . .
C4 Fe1 C6 C21 52.54(14) no . . . 3_766
C6 Fe1 C4 C3 174.66(6) no . . . .
C6 Fe1 C4 C5 -67.55(9) no . . . .
C6 Fe1 C4 B1 56.45(12) no . . . .
C4 Fe1 C8 C7 166.62(10) no . . . .
C4 Fe1 C8 C9 47.09(16) no . . . .
C8 Fe1 C4 C3 60.13(15) no . . . .
C8 Fe1 C4 C5 177.91(10) no . . . .
C8 Fe1 C4 B1 -58.09(18) no . . . .
C4 Fe1 C9 C8 -156.08(7) no . . . .
C4 Fe1 C9 C10 84.92(8) no . . . .
C9 Fe1 C4 C3 92.18(8) no . . . .
C9 Fe1 C4 C5 -150.03(7) no . . . .
C9 Fe1 C4 B1 -26.03(12) no . . . .
C4 Fe1 C10 C6 129.43(7) no . . . .
C4 Fe1 C10 C9 -111.11(7) no . . . .
C10 Fe1 C4 C3 134.94(7) no . . . .
C10 Fe1 C4 C5 -107.27(7) no . . . .
C10 Fe1 C4 B1 16.73(11) no . . . .
C5 Fe1 C6 C7 132.92(7) no . . . .
C5 Fe1 C6 C10 -108.50(7) no . . . .
C5 Fe1 C6 C21 13.46(12) no . . . 3_766
C6 Fe1 C5 C1 -109.80(7) no . . . .
C6 Fe1 C5 C4 130.67(7) no . . . .
C5 Fe1 C7 C6 -65.04(10) no . . . .
C5 Fe1 C7 C8 174.95(7) no . . . .
C7 Fe1 C5 C1 -72.03(10) no . . . .
C7 Fe1 C5 C4 168.45(6) no . . . .
C5 Fe1 C9 C8 166.35(10) no . . . .
C5 Fe1 C9 C10 47.35(16) no . . . .
C9 Fe1 C5 C1 175.90(10) no . . . .
C9 Fe1 C5 C4 56.38(15) no . . . .
C5 Fe1 C10 C6 86.17(8) no . . . .
C5 Fe1 C10 C9 -154.37(7) no . . . .
C10 Fe1 C5 C1 -152.45(7) no . . . .
C10 Fe1 C5 C4 88.02(8) no . . . .
C6 Fe1 C7 C6 0.00(7) no . . . .
C6 Fe1 C7 C8 -120.01(11) no . . . .
C7 Fe1 C6 C7 -0.00(7) no . . . .
C7 Fe1 C6 C10 118.58(11) no . . . .
C7 Fe1 C6 C21 -119.46(15) no . . . 3_766
C6 Fe1 C8 C7 37.36(6) no . . . .
C6 Fe1 C8 C9 -82.16(7) no . . . .
C8 Fe1 C6 C7 -37.12(7) no . . . .
C8 Fe1 C6 C10 81.46(7) no . . . .
C8 Fe1 C6 C21 -156.58(13) no . . . 3_766
C6 Fe1 C9 C8 81.28(8) no . . . .
C6 Fe1 C9 C10 -37.73(7) no . . . .
C9 Fe1 C6 C7 -80.92(7) no . . . .
C9 Fe1 C6 C10 37.66(7) no . . . .
C9 Fe1 C6 C21 159.62(13) no . . . 3_766
C6 Fe1 C10 C6 -0.00(7) no . . . .
C6 Fe1 C10 C9 119.46(11) no . . . .
C10 Fe1 C6 C7 -118.58(11) no . . . .
C10 Fe1 C6 C10 -0.00(7) no . . . .
C10 Fe1 C6 C21 121.96(15) no . . . 3_766
C7 Fe1 C8 C7 0.00(7) no . . . .
C7 Fe1 C8 C9 -119.52(12) no . . . .
C8 Fe1 C7 C6 120.01(12) no . . . .
C8 Fe1 C7 C8 -0.00(7) no . . . .
C7 Fe1 C9 C8 37.40(7) no . . . .
C7 Fe1 C9 C10 -81.61(8) no . . . .
C9 Fe1 C7 C6 82.40(8) no . . . .
C9 Fe1 C7 C8 -37.61(7) no . . . .
C7 Fe1 C10 C6 -38.03(7) no . . . .
C7 Fe1 C10 C9 81.43(7) no . . . .
C10 Fe1 C7 C6 38.26(6) no . . . .
C10 Fe1 C7 C8 -81.76(7) no . . . .
C8 Fe1 C9 C8 0.00(8) no . . . .
C8 Fe1 C9 C10 -119.00(13) no . . . .
C9 Fe1 C8 C7 119.52(12) no . . . .
C9 Fe1 C8 C9 0.00(8) no . . . .
C8 Fe1 C10 C6 -81.67(8) no . . . .
C8 Fe1 C10 C9 37.79(7) no . . . .
C10 Fe1 C8 C7 81.54(7) no . . . .
C10 Fe1 C8 C9 -37.98(7) no . . . .
C9 Fe1 C10 C6 -119.46(12) no . . . .
C9 Fe1 C10 C9 -0.00(8) no . . . .
C10 Fe1 C9 C8 119.00(12) no . . . .
C10 Fe1 C9 C10 -0.00(7) no . . . .
C16 Fe2 C17 C16 0.00(7) no . . . .
C16 Fe2 C17 C18 120.05(12) no . . . .
C17 Fe2 C16 C17 0.00(8) no . . . .
C17 Fe2 C16 C20 -117.99(12) no . . . .
C17 Fe2 C16 B2 119.84(15) no . . . .
C16 Fe2 C18 C17 -37.51(7) no . . . .
C16 Fe2 C18 C19 81.91(8) no . . . .
C18 Fe2 C16 C17 37.20(7) no . . . .
C18 Fe2 C16 C20 -80.79(8) no . . . .
C18 Fe2 C16 B2 157.04(13) no . . . .
C16 Fe2 C19 C18 -81.82(7) no . . . .
C16 Fe2 C19 C20 37.48(7) no . . . .
C19 Fe2 C16 C17 80.98(7) no . . . .
C19 Fe2 C16 C20 -37.01(7) no . . . .
C19 Fe2 C16 B2 -159.19(13) no . . . .
C16 Fe2 C20 C16 0.00(7) no . . . .
C16 Fe2 C20 C19 -120.23(12) no . . . .
C20 Fe2 C16 C17 117.99(11) no . . . .
C20 Fe2 C16 C20 -0.00(7) no . . . .
C20 Fe2 C16 B2 -122.17(15) no . . . .
C16 Fe2 C21 C6 -8.07(14) no . . . 3_766
C16 Fe2 C21 C22 113.33(7) no . . . .
C16 Fe2 C21 C25 -127.13(7) no . . . .
C21 Fe2 C16 C17 -127.61(7) no . . . .
C21 Fe2 C16 C20 114.40(7) no . . . .
C21 Fe2 C16 B2 -7.78(12) no . . . .
C16 Fe2 C22 C21 -85.39(8) no . . . .
C16 Fe2 C22 C23 155.35(6) no . . . .
C22 Fe2 C16 C17 -83.99(8) no . . . .
C22 Fe2 C16 C20 158.02(7) no . . . .
C22 Fe2 C16 B2 35.84(13) no . . . .
C16 Fe2 C23 C22 -53.05(18) no . . . .
C16 Fe2 C23 C24 -172.22(11) no . . . .
C23 Fe2 C16 C17 -46.88(17) no . . . .
C23 Fe2 C16 C20 -164.87(12) no . . . .
C23 Fe2 C16 B2 72.96(19) no . . . .
C16 Fe2 C25 C21 73.62(10) no . . . .
C16 Fe2 C25 C24 -166.75(6) no . . . .
C25 Fe2 C16 C17 -168.92(6) no . . . .
C25 Fe2 C16 C20 73.09(9) no . . . .
C25 Fe2 C16 B2 -49.09(14) no . . . .
C17 Fe2 C18 C17 0.00(8) no . . . .
C17 Fe2 C18 C19 119.42(13) no . . . .
C18 Fe2 C17 C16 -120.05(13) no . . . .
C18 Fe2 C17 C18 -0.00(8) no . . . .
C17 Fe2 C19 C18 -37.63(7) no . . . .
C17 Fe2 C19 C20 81.68(8) no . . . .
C19 Fe2 C17 C16 -82.40(8) no . . . .
C19 Fe2 C17 C18 37.65(7) no . . . .
C17 Fe2 C20 C16 38.55(7) no . . . .
C17 Fe2 C20 C19 -81.67(8) no . . . .
C20 Fe2 C17 C16 -38.62(7) no . . . .
C20 Fe2 C17 C18 81.43(8) no . . . .
C17 Fe2 C21 C6 -49.90(15) no . . . 3_766
C17 Fe2 C21 C22 71.50(10) no . . . .
C17 Fe2 C21 C25 -168.95(7) no . . . .
C21 Fe2 C17 C16 73.57(10) no . . . .
C21 Fe2 C17 C18 -166.38(7) no . . . .
C17 Fe2 C22 C21 -128.83(7) no . . . .
C17 Fe2 C22 C23 111.91(8) no . . . .
C22 Fe2 C17 C16 114.33(8) no . . . .
C22 Fe2 C17 C18 -125.63(7) no . . . .
C17 Fe2 C23 C22 -85.91(9) no . . . .
C17 Fe2 C23 C24 154.92(7) no . . . .
C23 Fe2 C17 C16 157.96(7) no . . . .
C23 Fe2 C17 C18 -81.99(9) no . . . .
C17 Fe2 C24 C23 -51.23(17) no . . . .
C17 Fe2 C24 C25 -170.58(12) no . . . .
C24 Fe2 C17 C16 -166.85(12) no . . . .
C24 Fe2 C17 C18 -46.80(17) no . . . .
C18 Fe2 C19 C18 -0.00(8) no . . . .
C18 Fe2 C19 C20 119.31(12) no . . . .
C19 Fe2 C18 C17 -119.42(12) no . . . .
C19 Fe2 C18 C19 -0.00(8) no . . . .
C18 Fe2 C20 C16 82.48(8) no . . . .
C18 Fe2 C20 C19 -37.75(7) no . . . .
C20 Fe2 C18 C17 -81.81(8) no . . . .
C20 Fe2 C18 C19 37.61(7) no . . . .
C18 Fe2 C22 C21 -170.21(7) no . . . .
C18 Fe2 C22 C23 70.53(10) no . . . .
C22 Fe2 C18 C17 74.31(10) no . . . .
C22 Fe2 C18 C19 -166.27(7) no . . . .
C18 Fe2 C23 C22 -128.13(8) no . . . .
C18 Fe2 C23 C24 112.70(8) no . . . .
C23 Fe2 C18 C17 114.45(8) no . . . .
C23 Fe2 C18 C19 -126.13(8) no . . . .
C18 Fe2 C24 C23 -83.42(9) no . . . .
C18 Fe2 C24 C25 157.23(7) no . . . .
C24 Fe2 C18 C17 156.90(7) no . . . .
C24 Fe2 C18 C19 -83.68(9) no . . . .
C18 Fe2 C25 C21 -166.21(11) no . . . .
C18 Fe2 C25 C24 -46.58(17) no . . . .
C25 Fe2 C18 C17 -170.88(11) no . . . .
C25 Fe2 C18 C19 -51.46(17) no . . . .
C19 Fe2 C20 C16 120.23(12) no . . . .
C19 Fe2 C20 C19 0.00(7) no . . . .
C20 Fe2 C19 C18 -119.31(12) no . . . .
C20 Fe2 C19 C20 0.00(7) no . . . .
C19 Fe2 C21 C6 73.17(19) no . . . 3_766
C19 Fe2 C21 C22 -165.43(12) no . . . .
C19 Fe2 C21 C25 -45.89(17) no . . . .
C21 Fe2 C19 C18 -172.98(11) no . . . .
C21 Fe2 C19 C20 -53.68(17) no . . . .
C19 Fe2 C23 C22 -168.38(7) no . . . .
C19 Fe2 C23 C24 72.45(10) no . . . .
C23 Fe2 C19 C18 72.10(10) no . . . .
C23 Fe2 C19 C20 -168.60(7) no . . . .
C19 Fe2 C24 C23 -125.91(8) no . . . .
C19 Fe2 C24 C25 114.74(8) no . . . .
C24 Fe2 C19 C18 112.52(7) no . . . .
C24 Fe2 C19 C20 -128.18(7) no . . . .
C19 Fe2 C25 C21 158.37(7) no . . . .
C19 Fe2 C25 C24 -82.00(9) no . . . .
C25 Fe2 C19 C18 155.01(7) no . . . .
C25 Fe2 C19 C20 -85.68(9) no . . . .
C20 Fe2 C21 C6 35.81(14) no . . . 3_766
C20 Fe2 C21 C22 157.21(6) no . . . .
C20 Fe2 C21 C25 -83.24(8) no . . . .
C21 Fe2 C20 C16 -84.71(8) no . . . .
C21 Fe2 C20 C19 155.06(6) no . . . .
C20 Fe2 C22 C21 -50.69(18) no . . . .
C20 Fe2 C22 C23 -169.95(12) no . . . .
C22 Fe2 C20 C16 -48.87(18) no . . . .
C22 Fe2 C20 C19 -169.10(13) no . . . .
C20 Fe2 C24 C23 -165.53(7) no . . . .
C20 Fe2 C24 C25 75.12(10) no . . . .
C24 Fe2 C20 C16 -169.51(7) no . . . .
C24 Fe2 C20 C19 70.27(10) no . . . .
C20 Fe2 C25 C21 115.19(7) no . . . .
C20 Fe2 C25 C24 -125.17(7) no . . . .
C25 Fe2 C20 C16 -127.62(7) no . . . .
C25 Fe2 C20 C19 112.16(7) no . . . .
C21 Fe2 C22 C21 0.00(7) no . . . .
C21 Fe2 C22 C23 -119.26(12) no . . . .
C22 Fe2 C21 C6 -121.40(16) no . . . 3_766
C22 Fe2 C21 C22 0.00(8) no . . . .
C22 Fe2 C21 C25 119.54(12) no . . . .
C21 Fe2 C23 C22 37.72(7) no . . . .
C21 Fe2 C23 C24 -81.45(8) no . . . .
C23 Fe2 C21 C6 -159.34(14) no . . . 3_766
C23 Fe2 C21 C22 -37.94(7) no . . . .
C23 Fe2 C21 C25 81.60(8) no . . . .
C21 Fe2 C24 C23 81.99(8) no . . . .
C21 Fe2 C24 C25 -37.36(7) no . . . .
C24 Fe2 C21 C6 156.76(14) no . . . 3_766
C24 Fe2 C21 C22 -81.84(8) no . . . .
C24 Fe2 C21 C25 37.70(7) no . . . .
C21 Fe2 C25 C21 -0.00(7) no . . . .
C21 Fe2 C25 C24 119.63(12) no . . . .
C25 Fe2 C21 C6 119.06(16) no . . . 3_766
C25 Fe2 C21 C22 -119.54(12) no . . . .
C25 Fe2 C21 C25 0.00(8) no . . . .
C22 Fe2 C23 C22 -0.00(8) no . . . .
C22 Fe2 C23 C24 -119.17(13) no . . . .
C23 Fe2 C22 C21 119.26(12) no . . . .
C23 Fe2 C22 C23 -0.00(8) no . . . .
C22 Fe2 C24 C23 38.00(7) no . . . .
C22 Fe2 C24 C25 -81.35(8) no . . . .
C24 Fe2 C22 C21 81.54(8) no . . . .
C24 Fe2 C22 C23 -37.72(7) no . . . .
C22 Fe2 C25 C21 -37.69(7) no . . . .
C22 Fe2 C25 C24 81.95(8) no . . . .
C25 Fe2 C22 C21 37.43(7) no . . . .
C25 Fe2 C22 C23 -81.83(8) no . . . .
C23 Fe2 C24 C23 0.00(8) no . . . .
C23 Fe2 C24 C25 -119.35(13) no . . . .
C24 Fe2 C23 C22 119.17(13) no . . . .
C24 Fe2 C23 C24 0.00(8) no . . . .
C23 Fe2 C25 C21 -81.97(8) no . . . .
C23 Fe2 C25 C24 37.66(7) no . . . .
C25 Fe2 C23 C22 81.37(8) no . . . .
C25 Fe2 C23 C24 -37.80(7) no . . . .
C24 Fe2 C25 C21 -119.63(12) no . . . .
C24 Fe2 C25 C24 0.00(8) no . . . .
C25 Fe2 C24 C23 119.35(12) no . . . .
C25 Fe2 C24 C25 -0.00(7) no . . . .
C11 O1 B1 O2 -3.3(3) no . . . .
C11 O1 B1 C4 -179.20(12) no . . . .
B1 O1 C11 C13 37.15(17) no . . . .
C12 O2 B1 O1 -6.2(3) no . . . .
C12 O2 B1 C4 169.63(13) no . . . .
B1 O2 C12 C13 -19.4(2) no . . . .
C14 O3 B2 O4 2.2(3) no . . . .
C14 O3 B2 C16 -173.42(12) no . . . .
B2 O3 C14 C13 29.78(18) no . . . .
C15 O4 B2 O3 -3.9(3) no . . . .
C15 O4 B2 C16 171.65(13) no . . . .
B2 O4 C15 C13 -26.4(2) no . . . .
Fe1 C1 C2 Fe1 -0.0 no . . . .
Fe1 C1 C2 C3 -59.39(10) no . . . .
Fe1 C1 C5 Fe1 -0.0 no . . . .
Fe1 C1 C5 C4 59.83(10) no . . . .
C2 C1 C5 Fe1 -59.56(12) no . . . .
C2 C1 C5 C4 0.27(18) no . . . .
C5 C1 C2 Fe1 58.74(12) no . . . .
C5 C1 C2 C3 -0.65(19) no . . . .
Fe1 C2 C3 Fe1 0.0 no . . . .
Fe1 C2 C3 C4 -58.27(10) no . . . .
C1 C2 C3 Fe1 59.06(12) no . . . .
C1 C2 C3 C4 0.79(18) no . . . .
Fe1 C3 C4 Fe1 0.0 no . . . .
Fe1 C3 C4 C5 -59.27(9) no . . . .
Fe1 C3 C4 B1 110.85(13) no . . . .
C2 C3 C4 Fe1 58.64(12) no . . . .
C2 C3 C4 C5 -0.62(17) no . . . .
C2 C3 C4 B1 169.49(13) no . . . .
Fe1 C4 C5 Fe1 -0.0 no . . . .
Fe1 C4 C5 C1 -59.99(10) no . . . .
Fe1 C4 B1 O1 105.71(14) no . . . .
Fe1 C4 B1 O2 -70.36(17) no . . . .
C3 C4 C5 Fe1 60.21(11) no . . . .
C3 C4 C5 C1 0.22(17) no . . . .
C3 C4 B1 O1 22.1(3) no . . . .
C3 C4 B1 O2 -153.95(15) no . . . .
C5 C4 B1 O1 -170.11(15) no . . . .
C5 C4 B1 O2 13.8(3) no . . . .
B1 C4 C5 Fe1 -109.16(17) no . . . .
B1 C4 C5 C1 -169.16(14) no . . . .
Fe1 C6 C7 Fe1 -0.0 no . . . .
Fe1 C6 C7 C8 59.23(10) no . . . .
Fe1 C6 C10 Fe1 -0.0 no . . . .
Fe1 C6 C10 C9 -59.58(9) no . . . .
Fe1 C6 C21 Fe2 -170.62(8) no . . 3_766 3_766
Fe1 C6 C21 C22 -78.67(18) no . . 3_766 3_766
Fe1 C6 C21 C25 98.83(16) no . . 3_766 3_766
C7 C6 C10 Fe1 59.40(11) no . . . .
C7 C6 C10 C9 -0.18(16) no . . . .
C10 C6 C7 Fe1 -58.92(11) no . . . .
C10 C6 C7 C8 0.30(17) no . . . .
C7 C6 C21 Fe2 102.16(18) no . . 3_766 3_766
C7 C6 C21 C22 -165.89(14) no . . 3_766 3_766
C7 C6 C21 C25 11.6(3) no . . 3_766 3_766
C21 C6 C7 Fe1 116.85(16) no 3_766 . . .
C21 C6 C7 C8 176.08(13) no 3_766 . . .
C10 C6 C21 Fe2 -82.9(2) no . . 3_766 3_766
C10 C6 C21 C22 9.0(3) no . . 3_766 3_766
C10 C6 C21 C25 -173.49(14) no . . 3_766 3_766
C21 C6 C10 Fe1 -116.24(16) no 3_766 . . .
C21 C6 C10 C9 -175.82(14) no 3_766 . . .
Fe1 C7 C8 Fe1 0.0 no . . . .
Fe1 C7 C8 C9 58.72(9) no . . . .
C6 C7 C8 Fe1 -59.03(12) no . . . .
C6 C7 C8 C9 -0.31(18) no . . . .
Fe1 C8 C9 Fe1 0.0 no . . . .
Fe1 C8 C9 C10 59.17(9) no . . . .
C7 C8 C9 Fe1 -58.97(12) no . . . .
C7 C8 C9 C10 0.19(17) no . . . .
Fe1 C9 C10 Fe1 0.0 no . . . .
Fe1 C9 C10 C6 59.75(9) no . . . .
C8 C9 C10 Fe1 -59.76(11) no . . . .
C8 C9 C10 C6 -0.01(17) no . . . .
O1 C11 C13 C12 -59.47(15) no . . . .
O1 C11 C13 C14 62.23(16) no . . . .
O1 C11 C13 C15 -179.23(11) no . . . .
O2 C12 C13 C11 50.23(17) no . . . .
O2 C12 C13 C14 -70.84(17) no . . . .
O2 C12 C13 C15 170.22(12) no . . . .
C11 C13 C14 O3 63.05(16) no . . . .
C11 C13 C15 O4 -65.18(17) no . . . .
C12 C13 C14 O3 -177.92(12) no . . . .
C12 C13 C15 O4 176.85(13) no . . . .
C14 C13 C15 O4 55.34(17) no . . . .
C15 C13 C14 O3 -57.37(16) no . . . .
Fe2 C16 C17 Fe2 0.0 no . . . .
Fe2 C16 C17 C18 -59.65(9) no . . . .
Fe2 C16 C20 Fe2 -0.0 no . . . .
Fe2 C16 C20 C19 58.76(9) no . . . .
Fe2 C16 B2 O3 -82.22(17) no . . . .
Fe2 C16 B2 O4 101.98(16) no . . . .
C17 C16 C20 Fe2 -59.10(11) no . . . .
C17 C16 C20 C19 -0.35(17) no . . . .
C20 C16 C17 Fe2 59.54(11) no . . . .
C20 C16 C17 C18 -0.12(17) no . . . .
C17 C16 B2 O3 4.8(3) no . . . .
C17 C16 B2 O4 -171.01(15) no . . . .
B2 C16 C17 Fe2 -117.16(16) no . . . .
B2 C16 C17 C18 -176.82(14) no . . . .
C20 C16 B2 O3 -171.22(15) no . . . .
C20 C16 B2 O4 13.0(3) no . . . .
B2 C16 C20 Fe2 117.52(17) no . . . .
B2 C16 C20 C19 176.28(14) no . . . .
Fe2 C17 C18 Fe2 -0.0 no . . . .
Fe2 C17 C18 C19 -59.00(10) no . . . .
C16 C17 C18 Fe2 59.54(12) no . . . .
C16 C17 C18 C19 0.54(18) no . . . .
Fe2 C18 C19 Fe2 -0.0 no . . . .
Fe2 C18 C19 C20 -59.33(10) no . . . .
C17 C18 C19 Fe2 58.58(12) no . . . .
C17 C18 C19 C20 -0.75(18) no . . . .
Fe2 C19 C20 Fe2 0.0 no . . . .
Fe2 C19 C20 C16 -58.59(9) no . . . .
C18 C19 C20 Fe2 59.27(12) no . . . .
C18 C19 C20 C16 0.68(18) no . . . .
Fe2 C21 C22 Fe2 0.0 no . . . .
Fe2 C21 C22 C23 58.97(10) no . . . .
Fe2 C21 C25 Fe2 0.0 no . . . .
Fe2 C21 C25 C24 -58.98(9) no . . . .
C6 C21 C22 Fe2 123.84(17) no 3_766 . . .
C6 C21 C22 C23 -177.19(14) no 3_766 . . .
C6 C21 C25 Fe2 -123.85(16) no 3_766 . . .
C6 C21 C25 C24 177.17(14) no 3_766 . . .
C22 C21 C25 Fe2 58.23(11) no . . . .
C22 C21 C25 C24 -0.75(17) no . . . .
C25 C21 C22 Fe2 -58.29(11) no . . . .
C25 C21 C22 C23 0.68(17) no . . . .
Fe2 C22 C23 Fe2 0.0 no . . . .
Fe2 C22 C23 C24 59.39(10) no . . . .
C21 C22 C23 Fe2 -59.74(12) no . . . .
C21 C22 C23 C24 -0.34(18) no . . . .
Fe2 C23 C24 Fe2 0.0 no . . . .
Fe2 C23 C24 C25 59.38(10) no . . . .
C22 C23 C24 Fe2 -59.50(12) no . . . .
C22 C23 C24 C25 -0.12(18) no . . . .
Fe2 C24 C25 Fe2 0.0 no . . . .
Fe2 C24 C25 C21 59.76(10) no . . . .
C23 C24 C25 Fe2 -59.22(12) no . . . .
C23 C24 C25 C21 0.54(18) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
O1 O3 3.5631(16) no . .
O1 C3 3.014(2) no . .
O1 C12 2.849(2) no . .
O1 C14 2.947(2) no . .
O2 C5 3.151(2) no . .
O2 C10 3.3651(19) no . .
O2 C11 2.781(3) no . .
O2 C14 3.0723(19) no . .
O3 C10 3.2408(19) no . 3_766
O3 C11 2.955(2) no . .
O3 C15 2.835(3) no . .
O3 C17 3.030(2) no . .
O4 C11 2.970(2) no . .
O4 C14 2.8092(19) no . .
O4 C20 3.094(2) no . .
C5 C21 3.480(3) no . 3_766
C6 B2 3.428(3) no . 3_766
C7 C25 3.120(3) no . 3_766
C10 C14 3.500(3) no . 3_766
C10 C22 3.210(3) no . 3_766
C10 B1 3.428(3) no . .
C10 B2 3.438(3) no . 3_766
C11 B2 3.120(3) no . .
C13 B1 2.762(3) no . .
C13 B2 2.739(3) no . .
C14 B1 3.198(3) no . .
O1 C1 3.412(2) no . 3_656
O1 C5 3.469(2) no . 3_656
O2 O2 3.4372(16) no . 3_756
O2 C12 3.135(3) no . 3_756
O4 C24 3.291(2) no . 2_746
O4 C25 3.2890(19) no . 2_746
C1 O1 3.412(2) no . 3_656
C4 C4 3.364(3) no . 3_656
C5 O1 3.469(2) no . 3_656
C7 C17 3.483(3) no . 3_666
C7 C24 3.598(3) no . 4_464
C11 C19 3.369(3) no . 2_646
C12 O2 3.135(3) no . 3_756
C12 C12 3.462(3) no . 3_756
C17 C7 3.483(3) no . 3_666
C19 C11 3.369(3) no . 2_656
C20 C24 3.530(3) no . 2_746
C20 C25 3.594(3) no . 2_746
C24 O4 3.291(2) no . 2_756
C24 C7 3.598(3) no . 4_565
C24 C20 3.530(3) no . 2_756
C25 O4 3.2890(19) no . 2_756
C25 C20 3.594(3) no . 2_756
O1 H12B 3.2835 no . .
O1 H14B 2.6001 no . .
O1 H3 2.8331 no . .
O2 H11A 3.0451 no . .
O2 H14A 3.3918 no . .
O2 H14B 2.7775 no . .
O2 H5 3.0558 no . .
O2 H10 2.7668 no . .
O2 H22 3.2937 no . 3_766
O3 H11B 2.6186 no . .
O3 H15B 3.1944 no . .
O3 H10 2.9262 no . 3_766
O3 H17 2.8585 no . .
O4 H11A 3.2855 no . .
O4 H11B 2.6428 no . .
O4 H14A 3.1359 no . .
O4 H20 2.9544 no . .
C1 H3 3.2191 no . .
C1 H7 3.4880 no . .
C2 H5 3.2186 no . .
C2 H8 3.5931 no . .
C3 H1 3.2209 no . .
C3 H5 3.2177 no . .
C3 H9 3.5384 no . .
C4 H1 3.2394 no . .
C4 H2 3.2425 no . .
C4 H10 3.3884 no . .
C5 H2 3.2202 no . .
C5 H3 3.2182 no . .
C6 H5 3.3514 no . .
C6 H8 3.2345 no . .
C6 H9 3.2375 no . .
C6 H22 2.9052 no . 3_766
C6 H25 2.8579 no . 3_766
C7 H1 3.4808 no . .
C7 H9 3.2213 no . .
C7 H10 3.2187 no . .
C7 H25 2.9629 no . 3_766
C8 H15B 3.3465 no . 3_766
C8 H2 3.5867 no . .
C8 H10 3.2227 no . .
C9 H14A 2.9667 no . 3_766
C9 H14B 2.8949 no . .
C9 H15B 3.1694 no . 3_766
C9 H3 3.5646 no . .
C9 H7 3.2201 no . .
C10 H14A 2.8442 no . 3_766
C10 H14B 2.9127 no . .
C10 H15B 3.5862 no . 3_766
C10 H7 3.2184 no . .
C10 H8 3.2237 no . .
C10 H22 3.0788 no . 3_766
C11 H12A 3.3097 no . .
C11 H12B 2.7148 no . .
C11 H14A 3.3570 no . .
C11 H14B 2.6821 no . .
C11 H15A 2.6656 no . .
C11 H15B 3.3558 no . .
C12 H11A 2.6421 no . .
C12 H11B 3.3160 no . .
C12 H14A 2.6926 no . .
C12 H14B 2.7231 no . .
C12 H15A 2.7061 no . .
C12 H15B 2.6593 no . .
C12 H10 3.3447 no . .
C14 H11A 3.3578 no . .
C14 H11B 2.6885 no . .
C14 H12A 2.6422 no . .
C14 H12B 3.3569 no . .
C14 H14A 3.3377 no . 3_766
C14 H15A 3.3212 no . .
C14 H15B 2.6821 no . .
C14 H9 3.3143 no . .
C14 H10 3.1185 no . .
C14 H10 3.2162 no . 3_766
C15 H11A 2.6837 no . .
C15 H11B 2.6953 no . .
C15 H12A 2.7504 no . .
C15 H12B 2.6049 no . .
C15 H14A 2.6650 no . .
C15 H14B 3.3216 no . .
C16 H11B 3.4791 no . .
C16 H18 3.2396 no . .
C16 H19 3.2414 no . .
C17 H19 3.2160 no . .
C17 H20 3.2177 no . .
C17 H22 3.4421 no . .
C18 H20 3.2214 no . .
C18 H23 3.3794 no . .
C19 H17 3.2145 no . .
C19 H24 3.3861 no . .
C20 H17 3.2175 no . .
C20 H18 3.2225 no . .
C20 H25 3.4572 no . .
C21 H5 3.1971 no . 3_766
C21 H7 2.8588 no . 3_766
C21 H10 2.9074 no . 3_766
C21 H23 3.2370 no . .
C21 H24 3.2302 no . .
C22 H5 3.1392 no . 3_766
C22 H10 3.0833 no . 3_766
C22 H17 3.4278 no . .
C22 H24 3.2241 no . .
C22 H25 3.2222 no . .
C23 H18 3.3941 no . .
C23 H25 3.2194 no . .
C24 H19 3.3923 no . .
C24 H22 3.2231 no . .
C25 H7 2.9556 no . 3_766
C25 H20 3.4727 no . .
C25 H22 3.2220 no . .
C25 H23 3.2213 no . .
B1 H11A 2.8062 no . .
B1 H11B 3.1958 no . .
B1 H12A 3.1676 no . .
B1 H12B 2.9640 no . .
B1 H14B 2.6664 no . .
B1 H3 2.8967 no . .
B1 H5 3.0085 no . .
B1 H10 3.1371 no . .
B2 H11B 2.5655 no . .
B2 H14A 2.8695 no . .
B2 H14B 3.1853 no . .
B2 H15A 3.1830 no . .
B2 H15B 2.9060 no . .
B2 H10 3.4611 no . 3_766
B2 H17 2.9270 no . .
B2 H20 2.9709 no . .
H11A H12A 3.5741 no . .
H11A H12B 2.5325 no . .
H11A H14B 3.5973 no . .
H11A H15A 2.4657 no . .
H11A H15B 3.5636 no . .
H11B H14B 2.9511 no . .
H11B H15A 2.9382 no . .
H12A H14A 2.4383 no . .
H12A H14B 2.9111 no . .
H12A H15A 3.0967 no . .
H12A H15B 2.5450 no . .
H12A H10 3.1000 no . .
H12A H22 3.5549 no . 3_766
H12B H14A 3.5418 no . .
H12B H15A 2.4402 no . .
H12B H15B 2.8059 no . .
H14A H14A 2.7812 no . 3_766
H14A H14B 3.0579 no . 3_766
H14A H15A 3.5804 no . .
H14A H15B 2.5111 no . .
H14A H9 3.5954 no . .
H14A H9 2.8493 no . 3_766
H14A H10 2.9754 no . .
H14A H10 2.6137 no . 3_766
H14B H15B 3.5867 no . .
H14B H9 2.4176 no . .
H14B H10 2.4497 no . .
H15B H9 3.3175 no . 3_766
H1 H2 2.5439 no . .
H1 H5 2.5296 no . .
H1 H7 3.3855 no . .
H2 H3 2.5412 no . .
H2 H8 3.5225 no . .
H3 H9 3.4753 no . .
H5 H22 3.1467 no . 3_766
H7 H8 2.5346 no . .
H7 H25 2.5263 no . 3_766
H8 H9 2.5462 no . .
H9 H10 2.5414 no . .
H10 H22 2.6829 no . 3_766
H17 H18 2.5299 no . .
H17 H22 3.3097 no . .
H18 H19 2.5455 no . .
H18 H23 3.2492 no . .
H19 H20 2.5346 no . .
H19 H24 3.2498 no . .
H20 H25 3.3509 no . .
H22 H23 2.5496 no . .
H23 H24 2.5351 no . .
H24 H25 2.5401 no . .
Fe1 H17 3.3171 no . 3_666
O1 H1 3.5094 no . 3_656
O1 H8 2.9970 no . 3_666
O1 H19 2.9651 no . 2_646
O2 H12A 3.1792 no . 3_756
O2 H12B 2.4517 no . 3_756
O3 H2 3.1328 no . 3_666
O3 H8 2.9421 no . 3_666
O4 H18 3.2272 no . 2_646
O4 H24 2.7857 no . 2_746
O4 H25 2.7798 no . 2_746
C1 H11A 3.1715 no . 3_656
C1 H17 2.9825 no . 3_666
C1 H19 3.4879 no . 4_454
C2 H12A 3.0119 no . 1_455
C2 H17 2.9396 no . 3_666
C2 H22 3.3818 no . 3_666
C3 H12A 3.0718 no . 1_455
C3 H9 3.0764 no . 3_666
C6 H24 3.3657 no . 4_464
C7 H17 2.8063 no . 3_666
C7 H24 2.7411 no . 4_464
C8 H3 3.3061 no . 3_666
C8 H9 3.4669 no . 3_666
C8 H17 3.2452 no . 3_666
C8 H24 3.4121 no . 4_464
C9 H3 2.9772 no . 3_666
C9 H9 3.3875 no . 3_666
C11 H1 3.5569 no . 3_656
C11 H8 3.4356 no . 3_666
C11 H18 3.4652 no . 2_646
C11 H19 2.7779 no . 2_646
C11 H23 3.5578 no . 1_545
C12 H12B 3.0176 no . 3_756
C14 H8 3.3922 no . 3_666
C15 H24 3.5357 no . 2_746
C15 H25 3.4308 no . 2_746
C16 H18 3.0918 no . 2_646
C17 H1 3.3646 no . 3_666
C17 H2 3.3643 no . 3_666
C17 H7 2.7691 no . 3_666
C18 H11A 3.5512 no . 2_656
C18 H11B 2.9600 no . 2_656
C18 H7 3.3698 no . 3_666
C18 H23 3.3475 no . 2_646
C19 H11A 3.1609 no . 2_656
C19 H11B 2.8069 no . 2_656
C19 H1 3.1408 no . 4_555
C19 H23 3.5989 no . 2_646
C20 H1 3.1441 no . 4_555
C20 H18 3.2225 no . 2_646
C20 H24 3.4781 no . 2_746
C20 H25 3.5984 no . 2_746
C21 H20 3.4172 no . 2_756
C22 H11A 3.5165 no . 1_565
C22 H12B 3.5356 no . 1_565
C22 H15A 3.2864 no . 1_565
C22 H2 3.4541 no . 3_666
C23 H11A 3.3571 no . 1_565
C23 H15A 3.0408 no . 1_565
C23 H7 3.4868 no . 4_565
C23 H20 3.4208 no . 2_756
C23 H25 3.4919 no . 2_756
C24 H7 3.1909 no . 4_565
C24 H20 2.6879 no . 2_756
C24 H25 3.5361 no . 2_756
C25 H20 2.6883 no . 2_756
B1 H12B 3.5026 no . 3_756
B2 H18 3.2646 no . 2_646
B2 H24 3.5843 no . 2_746
H11A C1 3.1715 no . 3_656
H11A C18 3.5512 no . 2_646
H11A C19 3.1609 no . 2_646
H11A C22 3.5165 no . 1_545
H11A C23 3.3571 no . 1_545
H11A H1 2.8494 no . 3_656
H11A H18 3.4816 no . 2_646
H11A H19 2.7360 no . 2_646
H11A H22 3.0753 no . 1_545
H11A H23 2.7396 no . 1_545
H11B C18 2.9600 no . 2_646
H11B C19 2.8069 no . 2_646
H11B H8 3.0000 no . 3_666
H11B H18 2.6101 no . 2_646
H11B H19 2.2904 no . 2_646
H12A O2 3.1792 no . 3_756
H12A C2 3.0119 no . 1_655
H12A C3 3.0718 no . 1_655
H12A H12B 3.1177 no . 3_756
H12A H2 2.6700 no . 1_655
H12A H3 2.7750 no . 1_655
H12B O2 2.4517 no . 3_756
H12B C12 3.0176 no . 3_756
H12B C22 3.5356 no . 1_545
H12B B1 3.5026 no . 3_756
H12B H12A 3.1177 no . 3_756
H12B H12B 2.8610 no . 3_756
H12B H5 3.0868 no . 3_756
H12B H22 2.8674 no . 1_545
H14A H3 3.5810 no . 1_655
H14B H8 2.9530 no . 3_666
H15A C22 3.2864 no . 1_545
H15A C23 3.0408 no . 1_545
H15A H5 3.0932 no . 3_756
H15A H22 3.2435 no . 1_545
H15A H23 2.7810 no . 1_545
H15A H25 3.0684 no . 2_746
H15B H3 2.8787 no . 1_655
H15B H5 3.4236 no . 3_756
H15B H24 3.3780 no . 2_746
H1 O1 3.5094 no . 3_656
H1 C11 3.5569 no . 3_656
H1 C17 3.3646 no . 3_666
H1 C19 3.1408 no . 4_454
H1 C20 3.1441 no . 4_454
H1 H11A 2.8494 no . 3_656
H1 H17 2.6709 no . 3_666
H1 H18 3.3707 no . 3_666
H1 H19 2.9166 no . 4_454
H1 H20 2.9125 no . 4_454
H1 H22 3.5771 no . 3_666
H1 H23 3.5749 no . 3_666
H2 O3 3.1328 no . 3_666
H2 C17 3.3643 no . 3_666
H2 C22 3.4541 no . 3_666
H2 H12A 2.6700 no . 1_455
H2 H9 3.5348 no . 3_666
H2 H10 3.3469 no . 1_455
H2 H17 2.5823 no . 3_666
H2 H22 2.6842 no . 3_666
H3 C8 3.3061 no . 3_666
H3 C9 2.9772 no . 3_666
H3 H12A 2.7750 no . 1_455
H3 H14A 3.5810 no . 1_455
H3 H15B 2.8787 no . 1_455
H3 H8 3.0843 no . 3_666
H3 H9 2.4165 no . 3_666
H5 H12B 3.0868 no . 3_756
H5 H15A 3.0932 no . 3_756
H5 H15B 3.4236 no . 3_756
H5 H19 3.4169 no . 4_454
H5 H20 3.5223 no . 4_454
H7 C17 2.7691 no . 3_666
H7 C18 3.3698 no . 3_666
H7 C23 3.4868 no . 4_464
H7 C24 3.1909 no . 4_464
H7 H17 2.2687 no . 3_666
H7 H18 3.4248 no . 3_666
H7 H23 3.1196 no . 4_464
H7 H24 2.4897 no . 4_464
H8 O1 2.9970 no . 3_666
H8 O3 2.9421 no . 3_666
H8 C11 3.4356 no . 3_666
H8 C14 3.3922 no . 3_666
H8 H11B 3.0000 no . 3_666
H8 H14B 2.9530 no . 3_666
H8 H3 3.0843 no . 3_666
H8 H9 3.1148 no . 3_666
H8 H17 3.1499 no . 3_666
H9 C3 3.0764 no . 3_666
H9 C8 3.4669 no . 3_666
H9 C9 3.3875 no . 3_666
H9 H2 3.5348 no . 3_666
H9 H3 2.4165 no . 3_666
H9 H8 3.1148 no . 3_666
H9 H9 2.9539 no . 3_666
H10 H2 3.3469 no . 1_655
H17 Fe1 3.3171 no . 3_666
H17 C1 2.9825 no . 3_666
H17 C2 2.9396 no . 3_666
H17 C7 2.8063 no . 3_666
H17 C8 3.2452 no . 3_666
H17 H1 2.6709 no . 3_666
H17 H2 2.5823 no . 3_666
H17 H7 2.2687 no . 3_666
H17 H8 3.1499 no . 3_666
H18 O4 3.2272 no . 2_656
H18 C11 3.4652 no . 2_656
H18 C16 3.0918 no . 2_656
H18 C20 3.2225 no . 2_656
H18 B2 3.2646 no . 2_656
H18 H11A 3.4816 no . 2_656
H18 H11B 2.6101 no . 2_656
H18 H1 3.3707 no . 3_666
H18 H7 3.4248 no . 3_666
H18 H20 3.2843 no . 2_656
H18 H23 3.4841 no . 2_646
H18 H25 3.4416 no . 1_455
H19 O1 2.9651 no . 2_656
H19 C1 3.4879 no . 4_555
H19 C11 2.7779 no . 2_656
H19 H11A 2.7360 no . 2_656
H19 H11B 2.2904 no . 2_656
H19 H1 2.9166 no . 4_555
H19 H5 3.4169 no . 4_555
H20 C21 3.4172 no . 2_746
H20 C23 3.4208 no . 2_746
H20 C24 2.6879 no . 2_746
H20 C25 2.6883 no . 2_746
H20 H1 2.9125 no . 4_555
H20 H5 3.5223 no . 4_555
H20 H18 3.2843 no . 2_646
H20 H24 2.8063 no . 2_746
H20 H25 2.8125 no . 2_746
H22 C2 3.3818 no . 3_666
H22 H11A 3.0753 no . 1_565
H22 H12B 2.8674 no . 1_565
H22 H15A 3.2435 no . 1_565
H22 H1 3.5771 no . 3_666
H22 H2 2.6842 no . 3_666
H23 C11 3.5578 no . 1_565
H23 C18 3.3475 no . 2_656
H23 C19 3.5989 no . 2_656
H23 H11A 2.7396 no . 1_565
H23 H15A 2.7810 no . 1_565
H23 H1 3.5749 no . 3_666
H23 H7 3.1196 no . 4_565
H23 H18 3.4841 no . 2_656
H23 H25 3.1688 no . 2_756
H24 O4 2.7857 no . 2_756
H24 C6 3.3657 no . 4_565
H24 C7 2.7411 no . 4_565
H24 C8 3.4121 no . 4_565
H24 C15 3.5357 no . 2_756
H24 C20 3.4781 no . 2_756
H24 B2 3.5843 no . 2_756
H24 H15B 3.3780 no . 2_756
H24 H7 2.4897 no . 4_565
H24 H20 2.8063 no . 2_756
H24 H25 3.2536 no . 2_756
H25 O4 2.7798 no . 2_756
H25 C15 3.4308 no . 2_756
H25 C20 3.5984 no . 2_756
H25 C23 3.4919 no . 2_746
H25 C24 3.5361 no . 2_746
H25 H15A 3.0684 no . 2_756
H25 H18 3.4416 no . 1_655
H25 H20 2.8125 no . 2_756
H25 H23 3.1688 no . 2_746
H25 H24 3.2536 no . 2_746

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
_database_code_depnum_ccdc_archive 'CCDC 982378'
