# Electronic Supplementary Material (ESI) for Chemical Science.
# 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
#
#  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_DOSHISYA_perChlorate

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

_chemical_formula_sum            'C30 H40 Cl2 Fe2 N6 O18'
_chemical_formula_moiety         'C30 H34 Fe2 N6 O7, 2(Cl O4), 3(H2 O)'
_chemical_formula_weight         955.28
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   11.4730(4)
_cell_length_b                   12.9171(4)
_cell_length_c                   14.4931(4)
_cell_angle_alpha                113.070(8)
_cell_angle_beta                 100.094(7)
_cell_angle_gamma                90.982(6)
_cell_volume                     1936.75(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17772
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      27.45
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.286
_exptl_crystal_size_mid          0.151
_exptl_crystal_size_min          0.090
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             984.00
_exptl_absorpt_coefficient_mu    0.970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.736
_exptl_absorpt_correction_T_max  0.916

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

_diffrn_ambient_temperature      93
_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            19147
_diffrn_reflns_av_R_equivalents  0.0180
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.02
_diffrn_reflns_theta_full        27.45
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_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             8757
_reflns_number_gt                7854
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0281
_refine_ls_wR_factor_ref         0.0757
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         8757
_refine_ls_number_parameters     599
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0370P)²+1.3514P] 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         0.50
_refine_diff_density_min         -0.39
_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)
;
Cl Cl 0.1484 0.1585
;
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)
;
N N 0.0061 0.0033
;
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 0.812106(19) 0.287435(18) 0.183206(16) 0.01126(6) Uani 1 2 d . . .
Fe2 Fe 0.614594(18) 0.112766(18) 0.238188(16) 0.01033(6) Uani 1 2 d . . .
Cl1 Cl 0.76767(4) -0.30482(4) 0.07362(3) 0.02320(9) Uani 1 2 d . . .
Cl2 Cl 0.75806(8) 0.18779(12) 0.63523(12) 0.0221(2) Uani 0.756(4) 2 d . . .
Cl2a Cl 0.7497(3) 0.2222(4) 0.6760(4) 0.0271(7) Uani 0.244(4) 2 d . . .
O1 O 0.71998(9) 0.20492(9) 0.22153(8) 0.0139(2) Uani 1 2 d . . .
O2 O 0.96508(10) 0.26345(10) 0.26249(9) 0.0165(2) Uani 1 2 d . . .
O3 O 1.16279(10) 0.27334(10) 0.29240(9) 0.0191(2) Uani 1 2 d . . .
O4 O 0.68430(10) 0.34115(11) 0.09693(9) 0.0159(2) Uani 1 2 d . . .
O5 O 0.59538(10) -0.01861(9) 0.10178(8) 0.0139(2) Uani 1 2 d . . .
O6 O 0.48917(10) -0.17698(10) -0.01066(8) 0.0173(2) Uani 1 2 d . . .
O7 O 0.46054(10) 0.16010(10) 0.17474(9) 0.0156(2) Uani 1 2 d . . .
O8 O 0.66378(13) -0.28832(13) 0.11950(12) 0.0354(3) Uani 1 2 d . . .
O9 O 0.87258(13) -0.27705(12) 0.15200(11) 0.0315(3) Uani 1 2 d . . .
O10 O 0.76926(16) -0.23651(15) 0.01646(14) 0.0448(4) Uani 1 2 d . . .
O11 O 0.76507(15) -0.42310(13) 0.00634(11) 0.0420(4) Uani 1 2 d . . .
O12 O 0.81037(17) 0.17612(16) 0.54945(14) 0.0297(5) Uani 0.756(4) 2 d . . .
O12a O 0.6902(10) 0.2318(7) 0.7534(8) 0.088(4) Uani 0.244(4) 2 d . . .
O13 O 0.8169(2) 0.1224(3) 0.6865(2) 0.0526(8) Uani 0.756(4) 2 d . . .
O13a O 0.8535(9) 0.1701(9) 0.6840(8) 0.058(3) Uani 0.244(4) 2 d . . .
O14 O 0.6345(3) 0.1496(5) 0.6011(5) 0.0424(12) Uani 0.756(4) 2 d . . .
O14a O 0.6624(15) 0.1452(14) 0.5824(13) 0.072(5) Uani 0.244(4) 2 d . . .
O15 O 0.7730(4) 0.3076(4) 0.7030(3) 0.0502(12) Uani 0.756(4) 2 d . . .
O15a O 0.7702(14) 0.3293(14) 0.6776(13) 0.060(5) Uani 0.244(4) 2 d . . .
O16 O 0.37957(12) 0.35263(11) 0.28154(10) 0.0214(2) Uani 1 2 d . . .
O17 O 0.36314(12) 0.51567(13) 0.19413(11) 0.0269(3) Uani 1 2 d . . .
O18 O 0.60467(13) 0.54234(12) 0.19271(11) 0.0240(3) Uani 1 2 d . . .
N1 N 0.94949(12) 0.36992(11) 0.13249(10) 0.0141(3) Uani 1 2 d . . .
N2 N 0.83982(12) 0.15941(11) 0.04219(10) 0.0134(2) Uani 1 2 d . . .
N3 N 0.83336(12) 0.46169(11) 0.29652(10) 0.0156(3) Uani 1 2 d . . .
N4 N 0.50408(12) -0.01884(11) 0.26136(10) 0.0135(3) Uani 1 2 d . . .
N5 N 0.74570(12) 0.03683(11) 0.30769(10) 0.0136(2) Uani 1 2 d . . .
N6 N 0.55754(12) 0.20313(11) 0.38270(10) 0.0138(3) Uani 1 2 d . . .
C1 C 1.06882(14) 0.34568(14) 0.17366(13) 0.0172(3) Uani 1 2 d . . .
C2 C 1.06666(14) 0.29060(13) 0.24952(12) 0.0147(3) Uani 1 2 d . . .
C3 C 0.92279(15) 0.31925(14) 0.01921(12) 0.0165(3) Uani 1 2 d . . .
C4 C 0.89687(14) 0.19295(14) -0.01705(12) 0.0149(3) Uani 1 2 d . . .
C5 C 0.92706(15) 0.11608(15) -0.10568(13) 0.0190(3) Uani 1 2 d . . .
C6 C 0.89507(15) 0.00165(15) -0.13543(13) 0.0193(3) Uani 1 2 d . . .
C7 C 0.83540(14) -0.03275(14) -0.07490(12) 0.0170(3) Uani 1 2 d . . .
C8 C 0.81002(14) 0.04840(13) 0.01344(12) 0.0153(3) Uani 1 2 d . . .
C9 C 0.93652(15) 0.49239(13) 0.17621(13) 0.0173(3) Uani 1 2 d . . .
C10 C 0.91486(14) 0.52874(13) 0.28355(12) 0.0160(3) Uani 1 2 d . . .
C11 C 0.96902(16) 0.62821(14) 0.36198(14) 0.0229(4) Uani 1 2 d . . .
C12 C 0.93669(17) 0.66125(15) 0.45671(14) 0.0255(4) Uani 1 2 d . . .
C13 C 0.84643(17) 0.59745(15) 0.46786(14) 0.0231(4) Uani 1 2 d . . .
C14 C 0.79412(15) 0.49803(14) 0.38544(13) 0.0182(3) Uani 1 2 d . . .
C15 C 0.68843(15) 0.43260(14) 0.39318(13) 0.0181(3) Uani 1 2 d . . .
C16 C 0.72054(15) 0.35584(14) 0.45013(13) 0.0181(3) Uani 1 2 d . . .
C17 C 0.60689(15) 0.30290(14) 0.45854(12) 0.0172(3) Uani 1 2 d . . .
C18 C 0.55147(16) 0.35774(14) 0.54061(13) 0.0201(3) Uani 1 2 d . . .
C19 C 0.44779(16) 0.30849(15) 0.54786(13) 0.0209(3) Uani 1 2 d . . .
C20 C 0.39943(15) 0.20504(15) 0.47183(13) 0.0196(3) Uani 1 2 d . . .
C21 C 0.45631(14) 0.15498(13) 0.39046(12) 0.0142(3) Uani 1 2 d . . .
C22 C 0.40598(14) 0.04299(14) 0.30573(12) 0.0154(3) Uani 1 2 d . . .
C23 C 0.46014(15) -0.11170(14) 0.16024(12) 0.0181(3) Uani 1 2 d . . .
C24 C 0.51953(14) -0.10233(13) 0.07743(12) 0.0134(3) Uani 1 2 d . . .
C25 C 0.57803(14) -0.05733(14) 0.33483(13) 0.0170(3) Uani 1 2 d . . .
C26 C 0.70915(14) -0.04444(13) 0.33521(12) 0.0145(3) Uani 1 2 d . . .
C27 C 0.78871(15) -0.10787(14) 0.36894(12) 0.0178(3) Uani 1 2 d . . .
C28 C 0.90950(15) -0.08419(15) 0.37791(13) 0.0194(3) Uani 1 2 d . . .
C29 C 0.94729(15) 0.00144(14) 0.35138(13) 0.0185(3) Uani 1 2 d . . .
C30 C 0.86345(14) 0.05891(14) 0.31552(12) 0.0161(3) Uani 1 2 d . . .
H1A H 1.12127 0.41726 0.20806 0.0206 Uiso 1 2 calc R . .
H1B H 1.10337 0.29504 0.11599 0.0206 Uiso 1 2 calc R . .
H2 H 0.6593(19) 0.4033(19) 0.1272(16) 0.0190 Uiso 1 2 d . . .
H3A H 0.9916 0.33603 -0.00711 0.0197 Uiso 1 2 calc R . .
H3B H 0.85313 0.35146 -0.00657 0.0197 Uiso 1 2 calc R . .
H4 H 0.633(2) 0.2957(19) 0.0687(17) 0.0190 Uiso 1 2 d . . .
H5 H 0.96885 0.14119 -0.14533 0.0228 Uiso 1 2 calc R . .
H6 H 0.91369 -0.05253 -0.19638 0.0231 Uiso 1 2 calc R . .
H7 H 0.81257 -0.11053 -0.09397 0.0204 Uiso 1 2 calc R . .
H8 H 0.77022 0.02501 0.05523 0.0184 Uiso 1 2 calc R . .
H9A H 0.86907 0.50948 0.13324 0.0208 Uiso 1 2 calc R . .
H9B H 1.00964 0.53482 0.17702 0.0208 Uiso 1 2 calc R . .
H10 H 0.615(2) 0.577(2) 0.1661(19) 0.0288 Uiso 1 2 d . . .
H11 H 1.02732 0.6732 0.3513 0.0275 Uiso 1 2 calc R . .
H12 H 0.97603 0.72676 0.51304 0.0306 Uiso 1 2 calc R . .
H13 H 0.82016 0.62094 0.531 0.0277 Uiso 1 2 calc R . .
H14 H 0.541(2) 0.537(2) 0.1915(18) 0.0288 Uiso 1 2 d . . .
H15A H 0.64425 0.38563 0.32323 0.0217 Uiso 1 2 calc R . .
H15B H 0.63463 0.4869 0.42858 0.0217 Uiso 1 2 calc R . .
H16A H 0.76818 0.29626 0.41234 0.0217 Uiso 1 2 calc R . .
H16B H 0.76832 0.40058 0.5192 0.0217 Uiso 1 2 calc R . .
H17 H 0.4699(19) 0.1597(18) 0.1199(17) 0.0187 Uiso 1 2 d . . .
H18 H 0.58521 0.42924 0.59171 0.0241 Uiso 1 2 calc R . .
H19 H 0.41019 0.34499 0.60413 0.0251 Uiso 1 2 calc R . .
H20 H 0.32848 0.16895 0.47533 0.0235 Uiso 1 2 calc R . .
H21 H 0.4367(19) 0.2200(19) 0.2047(17) 0.0187 Uiso 1 2 d . . .
H22A H 0.36284 -0.00221 0.33292 0.0185 Uiso 1 2 calc R . .
H22B H 0.34907 0.0553 0.25201 0.0185 Uiso 1 2 calc R . .
H23A H 0.37315 -0.11097 0.1406 0.0217 Uiso 1 2 calc R . .
H23B H 0.47502 -0.18481 0.16517 0.0217 Uiso 1 2 calc R . .
H24 H 0.370(2) 0.391(2) 0.2499(18) 0.0256 Uiso 1 2 d . . .
H25A H 0.55307 -0.13777 0.31673 0.0204 Uiso 1 2 calc R . .
H25B H 0.56399 -0.01303 0.40449 0.0204 Uiso 1 2 calc R . .
H26 H 0.312(2) 0.3283(19) 0.2809(17) 0.0256 Uiso 1 2 d . . .
H27 H 0.76077 -0.16672 0.38565 0.0213 Uiso 1 2 calc R . .
H28 H 0.96558 -0.12581 0.4018 0.0233 Uiso 1 2 calc R . .
H29 H 1.02965 0.02001 0.3579 0.0221 Uiso 1 2 calc R . .
H30 H 0.88926 0.11595 0.29563 0.0193 Uiso 1 2 calc R . .
H31 H 0.327(2) 0.573(2) 0.2278(19) 0.0322 Uiso 1 2 d . . .
H32 H 0.331(2) 0.491(2) 0.136(2) 0.0322 Uiso 1 2 d . . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2013)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# 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 O1 1.7869(13) yes . .
Fe1 O2 2.0217(12) yes . .
Fe1 O4 2.0657(14) yes . .
Fe1 N1 2.2632(16) yes . .
Fe1 N2 2.1471(13) yes . .
Fe1 N3 2.1833(12) yes . .
Fe2 O1 1.7932(13) yes . .
Fe2 O5 2.0105(10) yes . .
Fe2 O7 2.0619(12) yes . .
Fe2 N4 2.2656(16) yes . .
Fe2 N5 2.1291(15) yes . .
Fe2 N6 2.1837(14) yes . .
Cl1 O8 1.4435(17) yes . .
Cl1 O9 1.4333(14) yes . .
Cl1 O10 1.429(2) yes . .
Cl1 O11 1.4514(15) yes . .
Cl2 O12 1.430(3) yes . .
Cl2 O13 1.435(4) yes . .
Cl2 O14 1.427(4) yes . .
Cl2 O15 1.460(4) yes . .
Cl2a O12a 1.380(14) yes . .
Cl2a O13a 1.387(11) yes . .
Cl2a O14a 1.504(15) yes . .
Cl2a O15a 1.39(2) yes . .
O2 C2 1.277(2) yes . .
O3 C2 1.237(2) yes . .
O5 C24 1.270(2) yes . .
O6 C24 1.2445(16) yes . .
N1 C1 1.484(2) yes . .
N1 C3 1.481(2) yes . .
N1 C9 1.477(2) yes . .
N2 C4 1.354(3) yes . .
N2 C8 1.346(2) yes . .
N3 C10 1.350(2) yes . .
N3 C14 1.349(2) yes . .
N4 C22 1.483(2) yes . .
N4 C23 1.4776(17) yes . .
N4 C25 1.488(2) yes . .
N5 C26 1.345(3) yes . .
N5 C30 1.352(2) yes . .
N6 C17 1.3551(18) yes . .
N6 C21 1.351(2) yes . .
C1 C2 1.529(3) yes . .
C3 C4 1.511(2) yes . .
C4 C5 1.387(2) yes . .
C5 C6 1.390(3) yes . .
C6 C7 1.393(3) yes . .
C7 C8 1.383(2) yes . .
C9 C10 1.506(3) yes . .
C10 C11 1.3819(19) yes . .
C11 C12 1.389(3) yes . .
C12 C13 1.383(3) yes . .
C13 C14 1.399(2) yes . .
C14 C15 1.511(3) yes . .
C15 C16 1.532(3) yes . .
C16 C17 1.508(3) yes . .
C17 C18 1.393(2) yes . .
C18 C19 1.379(3) yes . .
C19 C20 1.383(2) yes . .
C20 C21 1.386(2) yes . .
C21 C22 1.5049(19) yes . .
C23 C24 1.522(3) yes . .
C25 C26 1.510(2) yes . .
C26 C27 1.388(3) yes . .
C27 C28 1.386(2) yes . .
C28 C29 1.391(3) yes . .
C29 C30 1.378(3) yes . .
O4 H2 0.83(2) no . .
O4 H4 0.76(2) no . .
O7 H17 0.82(3) no . .
O7 H21 0.80(2) no . .
O16 H24 0.79(3) no . .
O16 H26 0.82(3) no . .
O17 H31 0.87(2) no . .
O17 H32 0.79(3) no . .
O18 H10 0.72(3) no . .
O18 H14 0.73(3) no . .
C1 H1A 0.990 no . .
C1 H1B 0.990 no . .
C3 H3A 0.990 no . .
C3 H3B 0.990 no . .
C5 H5 0.950 no . .
C6 H6 0.950 no . .
C7 H7 0.950 no . .
C8 H8 0.950 no . .
C9 H9A 0.990 no . .
C9 H9B 0.990 no . .
C11 H11 0.950 no . .
C12 H12 0.950 no . .
C13 H13 0.950 no . .
C15 H15A 0.990 no . .
C15 H15B 0.990 no . .
C16 H16A 0.990 no . .
C16 H16B 0.990 no . .
C18 H18 0.950 no . .
C19 H19 0.950 no . .
C20 H20 0.950 no . .
C22 H22A 0.990 no . .
C22 H22B 0.990 no . .
C23 H23A 0.990 no . .
C23 H23B 0.990 no . .
C25 H25A 0.990 no . .
C25 H25B 0.990 no . .
C27 H27 0.950 no . .
C28 H28 0.950 no . .
C29 H29 0.950 no . .
C30 H30 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
O1 Fe1 O2 94.30(6) yes . . .
O1 Fe1 O4 100.31(5) yes . . .
O1 Fe1 N1 170.64(5) yes . . .
O1 Fe1 N2 99.54(5) yes . . .
O1 Fe1 N3 108.27(5) yes . . .
O2 Fe1 O4 165.23(6) yes . . .
O2 Fe1 N1 78.56(6) yes . . .
O2 Fe1 N2 92.18(5) yes . . .
O2 Fe1 N3 87.63(5) yes . . .
O4 Fe1 N1 87.14(6) yes . . .
O4 Fe1 N2 87.59(5) yes . . .
O4 Fe1 N3 85.72(5) yes . . .
N1 Fe1 N2 74.94(5) yes . . .
N1 Fe1 N3 77.72(5) yes . . .
N2 Fe1 N3 152.13(6) yes . . .
O1 Fe2 O5 99.55(5) yes . . .
O1 Fe2 O7 98.66(6) yes . . .
O1 Fe2 N4 171.59(5) yes . . .
O1 Fe2 N5 94.73(6) yes . . .
O1 Fe2 N6 108.72(5) yes . . .
O5 Fe2 O7 85.36(5) yes . . .
O5 Fe2 N4 78.13(5) yes . . .
O5 Fe2 N5 91.99(5) yes . . .
O5 Fe2 N6 151.03(5) yes . . .
O7 Fe2 N4 89.25(5) yes . . .
O7 Fe2 N5 166.60(6) yes . . .
O7 Fe2 N6 84.28(5) yes . . .
N4 Fe2 N5 77.35(6) yes . . .
N4 Fe2 N6 74.76(5) yes . . .
N5 Fe2 N6 91.89(5) yes . . .
O8 Cl1 O9 109.52(9) yes . . .
O8 Cl1 O10 109.91(11) yes . . .
O8 Cl1 O11 109.24(10) yes . . .
O9 Cl1 O10 110.76(10) yes . . .
O9 Cl1 O11 107.66(9) yes . . .
O10 Cl1 O11 109.72(10) yes . . .
O12 Cl2 O13 109.34(17) yes . . .
O12 Cl2 O14 109.6(3) yes . . .
O12 Cl2 O15 107.3(2) yes . . .
O13 Cl2 O14 110.0(3) yes . . .
O13 Cl2 O15 110.7(2) yes . . .
O14 Cl2 O15 109.8(3) yes . . .
O12a Cl2a O13a 111.6(8) yes . . .
O12a Cl2a O14a 102.0(9) yes . . .
O12a Cl2a O15a 108.3(9) yes . . .
O13a Cl2a O14a 109.0(8) yes . . .
O13a Cl2a O15a 112.6(9) yes . . .
O14a Cl2a O15a 112.9(11) yes . . .
Fe1 O1 Fe2 170.43(6) yes . . .
Fe1 O2 C2 121.75(13) yes . . .
Fe2 O5 C24 120.81(11) yes . . .
Fe1 N1 C1 108.06(12) yes . . .
Fe1 N1 C3 106.66(10) yes . . .
Fe1 N1 C9 106.37(11) yes . . .
C1 N1 C3 111.42(13) yes . . .
C1 N1 C9 111.05(11) yes . . .
C3 N1 C9 112.93(15) yes . . .
Fe1 N2 C4 117.36(10) yes . . .
Fe1 N2 C8 123.49(13) yes . . .
C4 N2 C8 119.03(14) yes . . .
Fe1 N3 C10 113.53(10) yes . . .
Fe1 N3 C14 125.59(12) yes . . .
C10 N3 C14 119.13(12) yes . . .
Fe2 N4 C22 103.81(11) yes . . .
Fe2 N4 C23 107.94(12) yes . . .
Fe2 N4 C25 109.09(10) yes . . .
C22 N4 C23 111.99(12) yes . . .
C22 N4 C25 110.75(14) yes . . .
C23 N4 C25 112.80(13) yes . . .
Fe2 N5 C26 118.29(11) yes . . .
Fe2 N5 C30 122.46(14) yes . . .
C26 N5 C30 118.89(16) yes . . .
Fe2 N6 C17 127.39(13) yes . . .
Fe2 N6 C21 113.68(9) yes . . .
C17 N6 C21 118.74(14) yes . . .
N1 C1 C2 113.40(15) yes . . .
O2 C2 O3 124.56(19) yes . . .
O2 C2 C1 117.43(15) yes . . .
O3 C2 C1 117.99(16) yes . . .
N1 C3 C4 108.55(16) yes . . .
N2 C4 C3 115.30(13) yes . . .
N2 C4 C5 121.87(16) yes . . .
C3 C4 C5 122.82(18) yes . . .
C4 C5 C6 118.80(19) yes . . .
C5 C6 C7 119.29(15) yes . . .
C6 C7 C8 118.79(16) yes . . .
N2 C8 C7 122.21(18) yes . . .
N1 C9 C10 109.99(16) yes . . .
N3 C10 C9 115.60(12) yes . . .
N3 C10 C11 122.19(17) yes . . .
C9 C10 C11 122.07(17) yes . . .
C10 C11 C12 118.82(18) yes . . .
C11 C12 C13 119.05(14) yes . . .
C12 C13 C14 119.47(18) yes . . .
N3 C14 C13 120.85(18) yes . . .
N3 C14 C15 118.91(12) yes . . .
C13 C14 C15 120.17(17) yes . . .
C14 C15 C16 114.32(15) yes . . .
C15 C16 C17 108.42(14) yes . . .
N6 C17 C16 118.60(15) yes . . .
N6 C17 C18 120.78(16) yes . . .
C16 C17 C18 120.57(13) yes . . .
C17 C18 C19 120.16(14) yes . . .
C18 C19 C20 118.90(17) yes . . .
C19 C20 C21 118.84(17) yes . . .
N6 C21 C20 122.51(13) yes . . .
N6 C21 C22 117.01(14) yes . . .
C20 C21 C22 120.48(15) yes . . .
N4 C22 C21 109.45(12) yes . . .
N4 C23 C24 112.47(14) yes . . .
O5 C24 O6 124.06(18) yes . . .
O5 C24 C23 118.38(12) yes . . .
O6 C24 C23 117.56(15) yes . . .
N4 C25 C26 112.51(17) yes . . .
N5 C26 C25 116.43(16) yes . . .
N5 C26 C27 121.82(16) yes . . .
C25 C26 C27 121.61(18) yes . . .
C26 C27 C28 119.11(19) yes . . .
C27 C28 C29 118.97(18) yes . . .
C28 C29 C30 118.98(16) yes . . .
N5 C30 C29 122.19(19) yes . . .
Fe1 O4 H2 116.8(15) no . . .
Fe1 O4 H4 111(2) no . . .
H2 O4 H4 111(2) no . . .
Fe2 O7 H17 107.1(15) no . . .
Fe2 O7 H21 120.7(15) no . . .
H17 O7 H21 106(3) no . . .
H24 O16 H26 106(3) no . . .
H31 O17 H32 109(3) no . . .
H10 O18 H14 108(3) no . . .
N1 C1 H1A 108.892 no . . .
N1 C1 H1B 108.890 no . . .
C2 C1 H1A 108.889 no . . .
C2 C1 H1B 108.889 no . . .
H1A C1 H1B 107.725 no . . .
N1 C3 H3A 109.978 no . . .
N1 C3 H3B 109.984 no . . .
C4 C3 H3A 109.980 no . . .
C4 C3 H3B 109.987 no . . .
H3A C3 H3B 108.359 no . . .
C4 C5 H5 120.603 no . . .
C6 C5 H5 120.600 no . . .
C5 C6 H6 120.359 no . . .
C7 C6 H6 120.352 no . . .
C6 C7 H7 120.606 no . . .
C8 C7 H7 120.607 no . . .
N2 C8 H8 118.902 no . . .
C7 C8 H8 118.890 no . . .
N1 C9 H9A 109.671 no . . .
N1 C9 H9B 109.665 no . . .
C10 C9 H9A 109.662 no . . .
C10 C9 H9B 109.661 no . . .
H9A C9 H9B 108.164 no . . .
C10 C11 H11 120.594 no . . .
C12 C11 H11 120.591 no . . .
C11 C12 H12 120.479 no . . .
C13 C12 H12 120.467 no . . .
C12 C13 H13 120.266 no . . .
C14 C13 H13 120.266 no . . .
C14 C15 H15A 108.679 no . . .
C14 C15 H15B 108.677 no . . .
C16 C15 H15A 108.671 no . . .
C16 C15 H15B 108.675 no . . .
H15A C15 H15B 107.618 no . . .
C15 C16 H16A 110.007 no . . .
C15 C16 H16B 110.007 no . . .
C17 C16 H16A 110.013 no . . .
C17 C16 H16B 110.019 no . . .
H16A C16 H16B 108.376 no . . .
C17 C18 H18 119.919 no . . .
C19 C18 H18 119.917 no . . .
C18 C19 H19 120.546 no . . .
C20 C19 H19 120.555 no . . .
C19 C20 H20 120.579 no . . .
C21 C20 H20 120.585 no . . .
N4 C22 H22A 109.784 no . . .
N4 C22 H22B 109.774 no . . .
C21 C22 H22A 109.784 no . . .
C21 C22 H22B 109.786 no . . .
H22A C22 H22B 108.242 no . . .
N4 C23 H23A 109.101 no . . .
N4 C23 H23B 109.103 no . . .
C24 C23 H23A 109.110 no . . .
C24 C23 H23B 109.102 no . . .
H23A C23 H23B 107.847 no . . .
N4 C25 H25A 109.094 no . . .
N4 C25 H25B 109.102 no . . .
C26 C25 H25A 109.091 no . . .
C26 C25 H25B 109.097 no . . .
H25A C25 H25B 107.835 no . . .
C26 C27 H27 120.444 no . . .
C28 C27 H27 120.445 no . . .
C27 C28 H28 120.513 no . . .
C29 C28 H28 120.520 no . . .
C28 C29 H29 120.501 no . . .
C30 C29 H29 120.520 no . . .
N5 C30 H30 118.910 no . . .
C29 C30 H30 118.903 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
O1 Fe1 O2 C2 168.40(8) no . . . .
O1 Fe1 N2 C4 172.89(9) no . . . .
O1 Fe1 N2 C8 -11.21(11) no . . . .
O1 Fe1 N3 C10 171.10(8) no . . . .
O1 Fe1 N3 C14 6.39(12) no . . . .
O2 Fe1 N1 C1 7.60(6) no . . . .
O2 Fe1 N1 C3 127.51(8) no . . . .
O2 Fe1 N1 C9 -111.71(7) no . . . .
N1 Fe1 O2 C2 -5.49(7) no . . . .
O2 Fe1 N2 C4 -92.38(9) no . . . .
O2 Fe1 N2 C8 83.52(10) no . . . .
N2 Fe1 O2 C2 68.66(9) no . . . .
O2 Fe1 N3 C10 77.35(9) no . . . .
O2 Fe1 N3 C14 -87.35(11) no . . . .
N3 Fe1 O2 C2 -83.45(9) no . . . .
O4 Fe1 N1 C1 -176.11(6) no . . . .
O4 Fe1 N1 C3 -56.20(8) no . . . .
O4 Fe1 N1 C9 64.58(7) no . . . .
O4 Fe1 N2 C4 72.84(9) no . . . .
O4 Fe1 N2 C8 -111.27(10) no . . . .
O4 Fe1 N3 C10 -89.45(9) no . . . .
O4 Fe1 N3 C14 105.85(11) no . . . .
N1 Fe1 N2 C4 -14.84(8) no . . . .
N1 Fe1 N2 C8 161.05(11) no . . . .
N2 Fe1 N1 C1 -87.84(7) no . . . .
N2 Fe1 N1 C3 32.07(7) no . . . .
N2 Fe1 N1 C9 152.85(8) no . . . .
N1 Fe1 N3 C10 -1.45(8) no . . . .
N1 Fe1 N3 C14 -166.16(11) no . . . .
N3 Fe1 N1 C1 97.64(7) no . . . .
N3 Fe1 N1 C3 -142.45(9) no . . . .
N3 Fe1 N1 C9 -21.67(7) no . . . .
N2 Fe1 N3 C10 -12.83(17) no . . . .
N2 Fe1 N3 C14 -177.54(9) no . . . .
N3 Fe1 N2 C4 -3.32(18) no . . . .
N3 Fe1 N2 C8 172.57(8) no . . . .
O1 Fe2 O5 C24 -174.75(9) no . . . .
O1 Fe2 N5 C26 -179.21(8) no . . . .
O1 Fe2 N5 C30 -6.10(9) no . . . .
O1 Fe2 N6 C17 -11.98(13) no . . . .
O1 Fe2 N6 C21 162.85(9) no . . . .
O7 Fe2 O5 C24 -76.72(9) no . . . .
O5 Fe2 N4 C22 -131.38(7) no . . . .
O5 Fe2 N4 C23 -12.38(7) no . . . .
O5 Fe2 N4 C25 110.50(7) no . . . .
N4 Fe2 O5 C24 13.48(9) no . . . .
O5 Fe2 N5 C26 -79.45(9) no . . . .
O5 Fe2 N5 C30 93.66(9) no . . . .
N5 Fe2 O5 C24 90.11(10) no . . . .
O5 Fe2 N6 C17 -178.80(9) no . . . .
O5 Fe2 N6 C21 -3.97(18) no . . . .
N6 Fe2 O5 C24 -7.40(17) no . . . .
O7 Fe2 N4 C22 -45.96(7) no . . . .
O7 Fe2 N4 C23 73.04(8) no . . . .
O7 Fe2 N4 C25 -164.08(7) no . . . .
O7 Fe2 N6 C17 -109.21(12) no . . . .
O7 Fe2 N6 C21 65.62(10) no . . . .
N4 Fe2 N5 C26 -2.08(8) no . . . .
N4 Fe2 N5 C30 171.03(9) no . . . .
N5 Fe2 N4 C22 133.83(7) no . . . .
N5 Fe2 N4 C23 -107.17(8) no . . . .
N5 Fe2 N4 C25 15.71(7) no . . . .
N4 Fe2 N6 C17 160.01(13) no . . . .
N4 Fe2 N6 C21 -25.16(9) no . . . .
N6 Fe2 N4 C22 38.31(6) no . . . .
N6 Fe2 N4 C23 157.31(9) no . . . .
N6 Fe2 N4 C25 -79.81(7) no . . . .
N5 Fe2 N6 C17 83.66(12) no . . . .
N5 Fe2 N6 C21 -101.50(10) no . . . .
N6 Fe2 N5 C26 71.83(8) no . . . .
N6 Fe2 N5 C30 -115.06(9) no . . . .
Fe1 O2 C2 O3 -176.64(9) no . . . .
Fe1 O2 C2 C1 1.83(15) no . . . .
Fe2 O5 C24 O6 167.72(11) no . . . .
Fe2 O5 C24 C23 -11.27(19) no . . . .
Fe1 N1 C1 C2 -8.93(12) no . . . .
Fe1 N1 C3 C4 -44.20(13) no . . . .
Fe1 N1 C9 C10 40.22(12) no . . . .
C1 N1 C3 C4 73.52(16) no . . . .
C3 N1 C1 C2 -125.80(14) no . . . .
C1 N1 C9 C10 -77.12(17) no . . . .
C9 N1 C1 C2 107.37(15) no . . . .
C3 N1 C9 C10 156.88(12) no . . . .
C9 N1 C3 C4 -160.68(12) no . . . .
Fe1 N2 C4 C3 -6.02(17) no . . . .
Fe1 N2 C4 C5 175.09(9) no . . . .
Fe1 N2 C8 C7 -176.03(9) no . . . .
C4 N2 C8 C7 -0.2(2) no . . . .
C8 N2 C4 C3 177.89(12) no . . . .
C8 N2 C4 C5 -1.0(2) no . . . .
Fe1 N3 C10 C9 25.38(17) no . . . .
Fe1 N3 C10 C11 -158.80(11) no . . . .
Fe1 N3 C14 C13 156.49(11) no . . . .
Fe1 N3 C14 C15 -26.5(2) no . . . .
C10 N3 C14 C13 -7.4(2) no . . . .
C10 N3 C14 C15 169.62(14) no . . . .
C14 N3 C10 C9 -168.83(14) no . . . .
C14 N3 C10 C11 7.0(2) no . . . .
Fe2 N4 C22 C21 -46.85(14) no . . . .
Fe2 N4 C23 C24 10.79(15) no . . . .
Fe2 N4 C25 C26 -26.37(12) no . . . .
C22 N4 C23 C24 124.45(15) no . . . .
C23 N4 C22 C21 -163.03(14) no . . . .
C22 N4 C25 C26 -140.03(11) no . . . .
C25 N4 C22 C21 70.11(17) no . . . .
C23 N4 C25 C26 93.56(15) no . . . .
C25 N4 C23 C24 -109.80(16) no . . . .
Fe2 N5 C26 C25 -12.55(15) no . . . .
Fe2 N5 C26 C27 171.76(8) no . . . .
Fe2 N5 C30 C29 -173.50(8) no . . . .
C26 N5 C30 C29 -0.4(2) no . . . .
C30 N5 C26 C25 174.09(11) no . . . .
C30 N5 C26 C27 -1.60(19) no . . . .
Fe2 N6 C17 C16 -6.0(2) no . . . .
Fe2 N6 C17 C18 171.51(10) no . . . .
Fe2 N6 C21 C20 -173.73(11) no . . . .
Fe2 N6 C21 C22 6.00(19) no . . . .
C17 N6 C21 C20 1.6(3) no . . . .
C17 N6 C21 C22 -178.68(14) no . . . .
C21 N6 C17 C16 179.41(14) no . . . .
C21 N6 C17 C18 -3.1(3) no . . . .
N1 C1 C2 O2 5.59(17) no . . . .
N1 C1 C2 O3 -175.84(11) no . . . .
N1 C3 C4 N2 34.93(18) no . . . .
N1 C3 C4 C5 -146.20(13) no . . . .
N2 C4 C5 C6 1.6(2) no . . . .
C3 C4 C5 C6 -177.23(13) no . . . .
C4 C5 C6 C7 -1.0(2) no . . . .
C5 C6 C7 C8 -0.2(2) no . . . .
C6 C7 C8 N2 0.8(2) no . . . .
N1 C9 C10 N3 -45.89(18) no . . . .
N1 C9 C10 C11 138.29(14) no . . . .
N3 C10 C11 C12 -1.3(3) no . . . .
C9 C10 C11 C12 174.27(14) no . . . .
C10 C11 C12 C13 -3.9(3) no . . . .
C11 C12 C13 C14 3.4(3) no . . . .
C12 C13 C14 N3 2.3(3) no . . . .
C12 C13 C14 C15 -174.73(16) no . . . .
N3 C14 C15 C16 101.93(18) no . . . .
C13 C14 C15 C16 -81.0(2) no . . . .
C14 C15 C16 C17 175.95(11) no . . . .
C15 C16 C17 N6 89.64(17) no . . . .
C15 C16 C17 C18 -87.87(18) no . . . .
N6 C17 C18 C19 2.8(3) no . . . .
C16 C17 C18 C19 -179.76(16) no . . . .
C17 C18 C19 C20 -0.9(3) no . . . .
C18 C19 C20 C21 -0.6(3) no . . . .
C19 C20 C21 N6 0.3(3) no . . . .
C19 C20 C21 C22 -179.45(16) no . . . .
N6 C21 C22 N4 29.5(2) no . . . .
C20 C21 C22 N4 -150.74(16) no . . . .
N4 C23 C24 O5 -1.3(2) no . . . .
N4 C23 C24 O6 179.60(13) no . . . .
N4 C25 C26 N5 26.74(16) no . . . .
N4 C25 C26 C27 -157.56(11) no . . . .
N5 C26 C27 C28 2.3(2) no . . . .
C25 C26 C27 C28 -173.19(11) no . . . .
C26 C27 C28 C29 -0.9(2) no . . . .
C27 C28 C29 C30 -1.0(2) no . . . .
C28 C29 C30 N5 1.7(2) 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
Fe1 C15 3.4530(18) no . .
Fe2 C16 3.4312(15) no . .
O1 C8 3.2612(19) no . .
O1 C14 3.5825(18) no . .
O1 C15 3.0964(18) no . .
O1 C16 3.1157(19) no . .
O1 C30 3.075(2) no . .
O2 C10 3.388(2) no . .
O2 C30 3.276(3) no . .
O4 C3 3.113(2) no . .
O4 C4 3.382(2) no . .
O4 C9 3.224(2) no . .
O4 C10 3.5100(17) no . .
O5 C8 3.218(2) no . .
O5 C26 3.551(2) no . .
O7 C21 3.162(2) no . .
O7 C22 2.986(3) no . .
O7 C23 3.434(2) no . .
O7 C24 3.256(2) no . .
N2 C1 3.2800(19) no . .
N2 C2 3.4338(18) no . .
N2 C6 2.772(2) no . .
N3 C1 3.528(2) no . .
N3 C2 3.489(2) no . .
N3 C12 2.7714(19) no . .
N3 C16 3.440(3) no . .
N5 C28 2.773(2) no . .
N6 C15 3.237(2) no . .
N6 C19 2.780(2) no . .
N6 C25 3.180(2) no . .
N6 C26 3.551(2) no . .
C1 C4 3.018(2) no . .
C1 C10 3.070(2) no . .
C2 C9 3.450(3) no . .
C2 C10 3.469(2) no . .
C4 C7 2.740(2) no . .
C5 C8 2.739(3) no . .
C10 C13 2.728(3) no . .
C11 C14 2.746(3) no . .
C13 C16 3.313(3) no . .
C15 C18 3.273(3) no . .
C17 C20 2.747(3) no . .
C18 C21 2.7184(19) no . .
C21 C25 2.986(2) no . .
C22 C24 3.591(2) no . .
C23 C26 3.316(2) no . .
C24 C25 3.481(3) no . .
C26 C29 2.735(2) no . .
C27 C30 2.730(3) no . .
Cl2a O17 3.562(4) no . 2_666
O1 O6 3.4298(15) no . 2_655
O3 O16 2.7269(19) no . 1_655
O3 C6 3.3601(19) no . 2_755
O3 C7 3.4558(18) no . 2_755
O3 C13 3.234(2) no . 2_766
O4 O6 2.6318(16) no . 2_655
O4 O18 2.6859(19) no . .
O4 C24 3.5976(18) no . 2_655
O5 O5 3.5509(17) no . 2_655
O5 O6 3.3642(19) no . 2_655
O5 O10 3.429(2) no . .
O6 O1 3.4298(15) no . 2_655
O6 O4 2.6318(16) no . 2_655
O6 O5 3.3642(19) no . 2_655
O6 O7 2.630(2) no . 2_655
O6 O8 3.247(2) no . .
O6 O10 3.309(2) no . .
O7 O6 2.630(2) no . 2_655
O7 O16 2.6477(17) no . .
O7 C7 3.5425(19) no . 2_655
O7 C24 3.482(2) no . 2_655
O8 O6 3.247(2) no . .
O8 O18 2.897(3) no . 1_545
O8 C23 3.259(2) no . .
O8 C24 3.133(3) no . .
O8 C26 3.4094(19) no . .
O8 C27 3.467(2) no . .
O9 O13a 3.478(9) no . 2_756
O9 C5 3.395(3) no . 2_755
O9 C9 3.215(3) no . 1_545
O9 C27 3.367(2) no . .
O9 C28 3.192(2) no . .
O9 C29 3.5923(19) no . .
O10 O5 3.429(2) no . .
O10 O6 3.309(2) no . .
O10 C1 3.445(3) no . 2_755
O10 C5 3.590(2) no . 2_755
O10 C7 3.503(3) no . .
O10 C24 3.443(2) no . .
O11 O17 2.7846(19) no . 2_655
O11 C9 3.407(3) no . 1_545
O12 N5 3.189(2) no . .
O12 N6 3.552(2) no . .
O12 C11 3.247(3) no . 2_766
O12 C12 3.588(3) no . 2_766
O12 C16 3.272(3) no . .
O12 C17 3.258(3) no . .
O12 C26 3.286(2) no . .
O12 C27 3.547(2) no . .
O12 C28 3.574(3) no . 2_756
O12 C29 3.525(3) no . .
O12 C30 3.300(3) no . .
O12a O17 3.144(9) no . 2_666
O12a N4 3.427(11) no . 2_656
O12a C22 3.421(10) no . 2_656
O12a C23 3.022(13) no . 2_656
O12a C25 3.509(10) no . 2_656
O13 C5 3.088(4) no . 1_556
O13 C6 3.505(5) no . 1_556
O13 C22 3.349(4) no . 2_656
O13 C28 3.419(3) no . 2_756
O13 C29 3.187(3) no . 2_756
O13a O9 3.478(9) no . 2_756
O13a C5 3.358(13) no . 1_556
O13a C28 3.100(11) no . 2_756
O13a C29 3.177(11) no . 2_756
O14 N6 3.469(7) no . .
O14 C17 3.360(8) no . .
O14 C18 3.248(7) no . .
O14 C19 3.196(6) no . .
O14 C20 3.263(6) no . .
O14 C21 3.389(6) no . .
O14 C22 3.323(8) no . 2_656
O14 C25 3.129(6) no . 2_656
O14a N6 3.30(2) no . .
O14a C17 3.21(2) no . .
O14a C18 3.27(2) no . .
O14a C19 3.368(19) no . .
O14a C20 3.410(18) no . .
O14a C21 3.366(18) no . .
O14a C22 3.55(2) no . 2_656
O14a C25 3.464(14) no . .
O14a C25 3.53(2) no . 2_656
O15 O17 2.853(5) no . 2_666
O15 C11 3.442(5) no . 2_766
O15 C18 3.402(5) no . .
O15a O17 2.827(16) no . 2_666
O15a C11 3.221(18) no . 2_766
O15a C16 3.40(2) no . .
O15a C17 3.279(17) no . .
O15a C18 3.039(17) no . .
O16 O3 2.7269(19) no . 1_455
O16 O7 2.6477(17) no . .
O16 O17 2.845(3) no . .
O16 N6 3.369(2) no . .
O16 C2 3.574(2) no . 1_455
O16 C15 3.577(2) no . .
O16 C17 3.578(2) no . .
O16 C18 3.5907(19) no . 2_666
O16 C21 3.540(3) no . .
O17 Cl2a 3.562(4) no . 2_666
O17 O11 2.7846(19) no . 2_655
O17 O12a 3.144(9) no . 2_666
O17 O15 2.853(5) no . 2_666
O17 O15a 2.827(16) no . 2_666
O17 O16 2.845(3) no . .
O17 O18 2.791(2) no . .
O17 C18 3.480(2) no . 2_666
O18 O4 2.6859(19) no . .
O18 O8 2.897(3) no . 1_565
O18 O17 2.791(2) no . .
O18 N3 3.189(2) no . .
O18 C14 3.467(2) no . .
N3 O18 3.189(2) no . .
N4 O12a 3.427(11) no . 2_656
N5 O12 3.189(2) no . .
N6 O12 3.552(2) no . .
N6 O14 3.469(7) no . .
N6 O14a 3.30(2) no . .
N6 O16 3.369(2) no . .
C1 O10 3.445(3) no . 2_755
C2 O16 3.574(2) no . 1_655
C2 C6 3.549(2) no . 2_755
C5 O9 3.395(3) no . 2_755
C5 O10 3.590(2) no . 2_755
C5 O13 3.088(4) no . 1_554
C5 O13a 3.358(13) no . 1_554
C6 O3 3.3601(19) no . 2_755
C6 O13 3.505(5) no . 1_554
C6 C2 3.549(2) no . 2_755
C7 O3 3.4558(18) no . 2_755
C7 O7 3.5425(19) no . 2_655
C7 O10 3.503(3) no . .
C9 O9 3.215(3) no . 1_565
C9 O11 3.407(3) no . 1_565
C11 O12 3.247(3) no . 2_766
C11 O15 3.442(5) no . 2_766
C11 O15a 3.221(18) no . 2_766
C12 O12 3.588(3) no . 2_766
C13 O3 3.234(2) no . 2_766
C14 O18 3.467(2) no . .
C15 O16 3.577(2) no . .
C15 C19 3.573(3) no . 2_666
C16 O12 3.272(3) no . .
C16 O15a 3.40(2) no . .
C17 O12 3.258(3) no . .
C17 O14 3.360(8) no . .
C17 O14a 3.21(2) no . .
C17 O15a 3.279(17) no . .
C17 O16 3.578(2) no . .
C18 O14 3.248(7) no . .
C18 O14a 3.27(2) no . .
C18 O15 3.402(5) no . .
C18 O15a 3.039(17) no . .
C18 O16 3.5907(19) no . 2_666
C18 O17 3.480(2) no . 2_666
C19 O14 3.196(6) no . .
C19 O14a 3.368(19) no . .
C19 C15 3.573(3) no . 2_666
C20 O14 3.263(6) no . .
C20 O14a 3.410(18) no . .
C21 O14 3.389(6) no . .
C21 O14a 3.366(18) no . .
C21 O16 3.540(3) no . .
C22 O12a 3.421(10) no . 2_656
C22 O13 3.349(4) no . 2_656
C22 O14 3.323(8) no . 2_656
C22 O14a 3.55(2) no . 2_656
C23 O8 3.259(2) no . .
C23 O12a 3.022(13) no . 2_656
C24 O4 3.5976(18) no . 2_655
C24 O7 3.482(2) no . 2_655
C24 O8 3.133(3) no . .
C24 O10 3.443(2) no . .
C25 O12a 3.509(10) no . 2_656
C25 O14 3.129(6) no . 2_656
C25 O14a 3.464(14) no . .
C25 O14a 3.53(2) no . 2_656
C26 O8 3.4094(19) no . .
C26 O12 3.286(2) no . .
C27 O8 3.467(2) no . .
C27 O9 3.367(2) no . .
C27 O12 3.547(2) no . .
C28 O9 3.192(2) no . .
C28 O12 3.574(3) no . 2_756
C28 O13 3.419(3) no . 2_756
C28 O13a 3.100(11) no . 2_756
C28 C28 3.578(2) no . 2_756
C29 O9 3.5923(19) no . .
C29 O12 3.525(3) no . .
C29 O13 3.187(3) no . 2_756
C29 O13a 3.177(11) no . 2_756
C30 O12 3.300(3) no . .
Fe1 H3B 3.2701 no . .
Fe1 H8 3.1410 no . .
Fe1 H9A 3.3026 no . .
Fe1 H15A 2.9787 no . .
Fe1 H16A 3.4040 no . .
Fe1 H30 3.2765 no . .
Fe2 H8 3.2981 no . .
Fe2 H15A 3.2350 no . .
Fe2 H16A 2.9501 no . .
Fe2 H22B 3.1819 no . .
Fe2 H25B 3.5091 no . .
Fe2 H30 3.1103 no . .
O1 H2 3.38(3) no . .
O1 H4 2.93(3) no . .
O1 H8 2.7722 no . .
O1 H15A 2.4896 no . .
O1 H16A 2.4960 no . .
O1 H17 2.92(2) no . .
O1 H21 3.23(2) no . .
O1 H30 2.5610 no . .
O2 H1A 3.0631 no . .
O2 H1B 3.0049 no . .
O2 H16A 3.3213 no . .
O2 H30 2.3290 no . .
O3 H1A 2.6046 no . .
O3 H1B 2.6528 no . .
O4 H3B 2.6807 no . .
O4 H9A 2.8377 no . .
O4 H15A 3.2185 no . .
O4 H17 3.52(2) no . .
O5 H8 2.3516 no . .
O5 H17 2.69(2) no . .
O5 H21 3.55(2) no . .
O5 H23A 3.0274 no . .
O5 H23B 3.0411 no . .
O6 H23A 2.6271 no . .
O6 H23B 2.6224 no . .
O7 H4 3.52(3) no . .
O7 H15A 3.2935 no . .
O7 H22B 2.5205 no . .
O7 H23A 3.4436 no . .
N1 H2 3.36(2) no . .
N2 H1B 3.2515 no . .
N2 H3A 3.2133 no . .
N2 H3B 2.8417 no . .
N2 H4 2.97(2) no . .
N2 H5 3.2487 no . .
N2 H7 3.2410 no . .
N3 H2 2.71(2) no . .
N3 H4 3.523(19) no . .
N3 H9A 2.7613 no . .
N3 H9B 3.2290 no . .
N3 H11 3.2433 no . .
N3 H13 3.2428 no . .
N3 H15A 2.5183 no . .
N3 H15B 3.1677 no . .
N3 H16A 3.3376 no . .
N4 H21 3.55(3) no . .
N5 H16A 3.0736 no . .
N5 H25A 3.1859 no . .
N5 H25B 2.9011 no . .
N5 H27 3.2396 no . .
N5 H29 3.2414 no . .
N6 H15A 3.0170 no . .
N6 H15B 3.5260 no . .
N6 H16A 2.5697 no . .
N6 H16B 3.2286 no . .
N6 H17 3.58(2) no . .
N6 H18 3.2411 no . .
N6 H20 3.2504 no . .
N6 H21 2.80(2) no . .
N6 H22A 3.2059 no . .
N6 H22B 2.8940 no . .
N6 H25B 2.9311 no . .
C1 H3A 2.5673 no . .
C1 H3B 3.2933 no . .
C1 H9A 3.2770 no . .
C1 H9B 2.5313 no . .
C2 H30 3.3436 no . .
C3 H1A 3.0464 no . .
C3 H1B 2.3885 no . .
C3 H4 3.56(2) no . .
C3 H5 2.7278 no . .
C3 H9A 2.5250 no . .
C3 H9B 2.8447 no . .
C4 H1B 2.7145 no . .
C4 H4 3.56(2) no . .
C4 H6 3.2535 no . .
C4 H8 3.1814 no . .
C5 H1B 3.3909 no . .
C5 H3A 2.6528 no . .
C5 H3B 3.0199 no . .
C5 H7 3.2647 no . .
C6 H8 3.2446 no . .
C7 H5 3.2652 no . .
C8 H6 3.2520 no . .
C9 H1A 2.3930 no . .
C9 H1B 3.1518 no . .
C9 H2 3.22(2) no . .
C9 H3A 2.8221 no . .
C9 H3B 2.5533 no . .
C9 H11 2.7064 no . .
C10 H1A 2.9443 no . .
C10 H2 3.315(19) no . .
C10 H12 3.2482 no . .
C11 H1A 3.4954 no . .
C11 H9A 3.0463 no . .
C11 H9B 2.6041 no . .
C11 H13 3.2508 no . .
C13 H11 3.2516 no . .
C13 H15A 3.2930 no . .
C13 H15B 2.6509 no . .
C13 H16B 3.0761 no . .
C14 H2 3.50(2) no . .
C14 H12 3.2648 no . .
C14 H16A 2.8007 no . .
C14 H16B 2.7443 no . .
C15 H13 2.6833 no . .
C15 H18 3.3127 no . .
C16 H13 3.2645 no . .
C16 H18 2.6763 no . .
C17 H15A 2.6632 no . .
C17 H15B 2.6019 no . .
C17 H19 3.2639 no . .
C17 H21 3.58(2) no . .
C18 H15B 2.9902 no . .
C18 H16A 3.2862 no . .
C18 H16B 2.6363 no . .
C18 H20 3.2430 no . .
C20 H18 3.2397 no . .
C20 H22A 2.6149 no . .
C20 H22B 2.9516 no . .
C20 H25B 3.3355 no . .
C21 H19 3.2490 no . .
C21 H21 3.09(3) no . .
C21 H25B 2.5743 no . .
C22 H20 2.6760 no . .
C22 H21 3.21(3) no . .
C22 H23A 2.3985 no . .
C22 H23B 3.0633 no . .
C22 H25A 2.9424 no . .
C22 H25B 2.4095 no . .
C23 H22A 2.7873 no . .
C23 H22B 2.5468 no . .
C23 H25A 2.4814 no . .
C23 H25B 3.2417 no . .
C24 H8 3.4145 no . .
C24 H17 3.27(2) no . .
C24 H22B 3.4937 no . .
C25 H22A 2.5797 no . .
C25 H22B 3.2942 no . .
C25 H23A 3.1663 no . .
C25 H23B 2.4281 no . .
C25 H27 2.7038 no . .
C26 H23B 3.2538 no . .
C26 H28 3.2554 no . .
C26 H30 3.1767 no . .
C27 H25A 2.6550 no . .
C27 H25B 2.9142 no . .
C27 H29 3.2560 no . .
C28 H30 3.2402 no . .
C29 H27 3.2562 no . .
C30 H8 3.5835 no . .
C30 H16A 3.1376 no . .
C30 H28 3.2481 no . .
H1A H3A 2.9656 no . .
H1A H9A 3.3163 no . .
H1A H9B 2.1328 no . .
H1A H11 3.4539 no . .
H1B H3A 2.2515 no . .
H1B H3B 3.3508 no . .
H1B H5 3.5528 no . .
H1B H9B 3.1357 no . .
H2 H3B 3.1136 no . .
H2 H9A 2.7199 no . .
H2 H15A 2.9724 no . .
H3A H5 2.5017 no . .
H3A H9A 2.9449 no . .
H3A H9B 2.8593 no . .
H3B H4 3.1006 no . .
H3B H5 3.1564 no . .
H3B H9A 2.2185 no . .
H3B H9B 3.0256 no . .
H4 H9A 3.5602 no . .
H4 H15A 3.3830 no . .
H4 H17 2.92(4) no . .
H4 H21 3.59(4) no . .
H5 H6 2.3537 no . .
H6 H7 2.3570 no . .
H7 H8 2.3254 no . .
H8 H30 3.2332 no . .
H9A H11 3.2212 no . .
H9B H11 2.4261 no . .
H11 H12 2.3551 no . .
H12 H13 2.3436 no . .
H13 H15A 3.5869 no . .
H13 H15B 2.5464 no . .
H13 H16B 2.8302 no . .
H15A H16A 2.3671 no . .
H15A H16B 2.8764 no . .
H15A H17 3.4921 no . .
H15A H21 2.9510 no . .
H15B H16A 2.8755 no . .
H15B H16B 2.4127 no . .
H15B H18 2.8812 no . .
H16A H18 3.5570 no . .
H16A H30 2.8395 no . .
H16B H18 2.4800 no . .
H17 H22B 3.2082 no . .
H18 H19 2.3354 no . .
H19 H20 2.3497 no . .
H20 H22A 2.4581 no . .
H20 H22B 3.0402 no . .
H21 H22B 2.7053 no . .
H22A H23A 2.6094 no . .
H22A H23B 3.1365 no . .
H22A H25A 2.8059 no . .
H22A H25B 2.3889 no . .
H22B H23A 2.1806 no . .
H22B H23B 3.3202 no . .
H22B H25B 3.3817 no . .
H23A H25A 3.1252 no . .
H23B H25A 2.0596 no . .
H23B H25B 3.2628 no . .
H25A H27 2.5110 no . .
H25B H27 3.0096 no . .
H27 H28 2.3502 no . .
H28 H29 2.3556 no . .
H29 H30 2.3195 no . .
Cl1 H1B 3.3834 no . 2_755
Cl1 H3A 3.0638 no . 2_755
Cl1 H5 3.4123 no . 2_755
Cl1 H9A 3.0367 no . 1_545
Cl1 H10 3.09(3) no . 1_545
Cl1 H32 3.05(2) no . 2_655
Cl2 H11 2.9548 no . 2_766
Cl2 H22A 2.9768 no . 2_656
Cl2 H28 3.3659 no . 2_756
Cl2 H31 3.23(2) no . 2_666
Cl2a H11 3.0300 no . 2_766
Cl2a H22A 3.0478 no . 2_656
Cl2a H31 2.71(3) no . 2_666
O2 H6 2.9710 no . 2_755
O2 H12 3.1560 no . 2_766
O2 H13 3.3234 no . 2_766
O3 H6 2.6865 no . 2_755
O3 H7 2.8877 no . 2_755
O3 H12 3.4734 no . 2_766
O3 H13 2.3516 no . 2_766
O3 H21 3.57(2) no . 1_655
O3 H22B 3.4922 no . 1_655
O3 H24 3.07(3) no . 1_655
O3 H26 1.91(3) no . 1_655
O4 H10 2.98(3) no . .
O4 H14 3.03(3) no . .
O4 H23A 3.4988 no . 2_655
O5 H17 2.95(2) no . 2_655
O6 H2 3.04(2) no . 2_655
O6 H4 1.88(2) no . 2_655
O6 H17 1.82(3) no . 2_655
O6 H21 2.93(3) no . 2_655
O7 H7 3.1075 no . 2_655
O7 H24 3.02(2) no . .
O7 H26 2.90(2) no . .
O8 H9A 3.5865 no . 1_545
O8 H10 2.19(3) no . 1_545
O8 H14 3.23(3) no . 1_545
O8 H23B 2.6123 no . .
O8 H25A 3.2507 no . .
O8 H27 3.5031 no . .
O9 H3A 2.7115 no . 2_755
O9 H5 2.5464 no . 2_755
O9 H9A 2.6615 no . 1_545
O9 H9B 3.0218 no . 1_545
O9 H10 3.55(3) no . 1_545
O9 H11 3.4065 no . 1_545
O9 H27 3.5982 no . .
O9 H28 3.3307 no . .
O10 H1B 2.5051 no . 2_755
O10 H3A 3.0518 no . 2_755
O10 H5 3.1837 no . 2_755
O10 H7 2.7836 no . .
O10 H8 3.1994 no . .
O10 H17 3.49(2) no . 2_655
O10 H32 3.21(2) no . 2_655
O11 H1B 3.3628 no . 2_755
O11 H3A 2.9884 no . 2_755
O11 H3B 3.0456 no . 1_545
O11 H9A 2.4670 no . 1_545
O11 H10 3.12(3) no . 1_545
O11 H31 3.15(2) no . 2_655
O11 H32 2.00(2) no . 2_655
O12 H11 2.4633 no . 2_766
O12 H12 3.1564 no . 2_766
O12 H16A 2.9490 no . .
O12 H16B 3.1307 no . .
O12 H25B 3.4688 no . .
O12 H28 2.7036 no . 2_756
O12a H3B 3.3747 no . 1_556
O12a H22A 2.7374 no . 2_656
O12a H23A 2.7482 no . 2_656
O12a H23B 2.5804 no . 2_656
O12a H25A 2.8673 no . 2_656
O12a H31 2.44(3) no . 2_666
O12a H32 3.34(3) no . 2_666
O13 H5 2.6586 no . 1_556
O13 H6 3.4128 no . 1_556
O13 H11 3.4325 no . 2_766
O13 H22A 2.4671 no . 2_656
O13 H22B 3.4257 no . 2_656
O13 H28 3.0046 no . 2_756
O13 H29 2.5448 no . 2_756
O13a H5 2.7576 no . 1_556
O13a H11 2.6818 no . 2_766
O13a H22A 3.1790 no . 2_656
O13a H28 2.5636 no . 2_756
O13a H29 2.7252 no . 2_756
O14 H22A 2.4409 no . 2_656
O14 H25A 2.6656 no . 2_656
O14 H25B 2.7619 no . .
O14 H25B 2.8270 no . 2_656
O14 H31 3.43(2) no . 2_666
O14a H22A 2.6230 no . 2_656
O14a H25A 3.1027 no . 2_656
O14a H25B 2.6215 no . .
O14a H25B 3.1579 no . 2_656
O14a H31 3.59(3) no . 2_666
O15 H1A 3.3876 no . 2_766
O15 H9B 2.9863 no . 2_766
O15 H11 2.5881 no . 2_766
O15 H16B 3.3171 no . .
O15 H18 3.2550 no . .
O15 H31 1.99(3) no . 2_666
O15 H32 3.16(2) no . 2_666
O15a H1A 3.1464 no . 2_766
O15a H9B 2.9972 no . 2_766
O15a H11 2.4300 no . 2_766
O15a H16B 2.7858 no . .
O15a H18 2.8550 no . .
O15a H31 1.98(3) no . 2_666
O15a H32 3.21(3) no . 2_666
O16 H1A 3.2076 no . 1_455
O16 H1B 3.4939 no . 1_455
O16 H15A 2.9797 no . .
O16 H15B 3.2949 no . .
O16 H17 3.02(2) no . .
O16 H18 2.6686 no . 2_666
O16 H21 1.85(2) no . .
O16 H31 3.27(3) no . .
O16 H32 3.24(3) no . .
O17 H1A 3.1038 no . 1_455
O17 H10 3.12(3) no . .
O17 H14 2.06(3) no . .
O17 H18 2.8463 no . 2_666
O17 H19 3.4061 no . 2_666
O17 H24 2.07(3) no . .
O17 H26 3.22(3) no . .
O18 H2 1.85(2) no . .
O18 H4 3.04(2) no . .
O18 H9A 3.2862 no . .
O18 H15A 3.2578 no . .
O18 H19 2.7646 no . 2_666
O18 H31 3.32(3) no . .
O18 H32 3.09(2) no . .
N2 H23A 3.1240 no . 2_655
N3 H10 3.57(3) no . .
C1 H7 3.2180 no . 2_755
C1 H24 3.40(2) no . 1_655
C1 H26 3.01(2) no . 1_655
C2 H6 2.8860 no . 2_755
C2 H7 3.0836 no . 2_755
C2 H13 2.9602 no . 2_766
C2 H26 2.78(3) no . 1_655
C4 H23A 3.2221 no . 2_655
C5 H23A 3.3880 no . 2_655
C5 H29 3.5113 no . 2_755
C6 H22B 2.9220 no . 2_655
C6 H23A 3.4089 no . 2_655
C6 H29 3.3908 no . 2_755
C7 H1B 3.3127 no . 2_755
C7 H22B 2.9396 no . 2_655
C7 H23A 3.2889 no . 2_655
C8 H23A 3.1435 no . 2_655
C11 H16B 3.3025 no . 2_766
C11 H27 3.5546 no . 1_565
C11 H28 3.0009 no . 1_565
C12 H16A 3.4980 no . 2_766
C12 H16B 3.4801 no . 2_766
C12 H27 3.3602 no . 1_565
C12 H28 3.1758 no . 1_565
C13 H19 3.1490 no . 2_666
C13 H20 3.5566 no . 2_666
C14 H19 3.1106 no . 2_666
C15 H19 3.0943 no . 2_666
C18 H15B 2.9265 no . 2_666
C18 H24 3.44(2) no . 2_666
C18 H31 3.16(3) no . 2_666
C19 H13 3.3569 no . 2_666
C19 H14 3.49(2) no . 2_666
C19 H15B 2.7364 no . 2_666
C19 H25A 3.4803 no . 2_656
C19 H27 3.4711 no . 2_656
C19 H31 3.55(2) no . 2_666
C20 H13 3.4105 no . 2_666
C20 H25A 3.4584 no . 2_656
C20 H25B 3.5773 no . 2_656
C20 H27 3.1608 no . 2_656
C21 H26 3.50(3) no . .
C23 H4 3.207(19) no . 2_655
C24 H4 2.861(19) no . 2_655
C24 H17 2.69(2) no . 2_655
C25 H20 3.5954 no . 2_656
C27 H20 3.1539 no . 2_656
C28 H11 3.3433 no . 1_545
C28 H28 3.3288 no . 2_756
C28 H29 3.5201 no . 2_756
C29 H5 3.1613 no . 2_755
C29 H6 3.2261 no . 2_755
C29 H12 3.2929 no . 2_766
C29 H28 3.2502 no . 2_756
C30 H6 3.3120 no . 2_755
C30 H12 3.1718 no . 2_766
H1A O15 3.3876 no . 2_766
H1A O15a 3.1464 no . 2_766
H1A O16 3.2076 no . 1_655
H1A O17 3.1038 no . 1_655
H1A H24 2.8646 no . 1_655
H1A H26 2.7341 no . 1_655
H1A H31 2.9714 no . 1_655
H1A H32 3.0618 no . 1_655
H1B Cl1 3.3834 no . 2_755
H1B O10 2.5051 no . 2_755
H1B O11 3.3628 no . 2_755
H1B O16 3.4939 no . 1_655
H1B C7 3.3127 no . 2_755
H1B H7 2.5106 no . 2_755
H1B H24 3.2472 no . 1_655
H1B H26 2.9674 no . 1_655
H1B H32 3.4997 no . 1_655
H2 O6 3.04(2) no . 2_655
H2 O18 1.85(2) no . .
H2 H10 2.18(4) no . .
H2 H14 2.23(3) no . .
H3A Cl1 3.0638 no . 2_755
H3A O9 2.7115 no . 2_755
H3A O10 3.0518 no . 2_755
H3A O11 2.9884 no . 2_755
H3A H9B 3.4721 no . 2_765
H3B O11 3.0456 no . 1_565
H3B O12a 3.3747 no . 1_554
H4 O6 1.88(2) no . 2_655
H4 O18 3.04(2) no . .
H4 C23 3.207(19) no . 2_655
H4 C24 2.861(19) no . 2_655
H4 H10 3.37(3) no . .
H4 H14 3.23(3) no . .
H4 H23A 3.0244 no . 2_655
H4 H23B 3.1199 no . 2_655
H5 Cl1 3.4123 no . 2_755
H5 O9 2.5464 no . 2_755
H5 O10 3.1837 no . 2_755
H5 O13 2.6586 no . 1_554
H5 O13a 2.7576 no . 1_554
H5 C29 3.1613 no . 2_755
H5 H29 2.9698 no . 2_755
H6 O2 2.9710 no . 2_755
H6 O3 2.6865 no . 2_755
H6 O13 3.4128 no . 1_554
H6 C2 2.8860 no . 2_755
H6 C29 3.2261 no . 2_755
H6 C30 3.3120 no . 2_755
H6 H22B 2.9768 no . 2_655
H6 H29 2.7154 no . 2_755
H6 H30 2.8515 no . 2_755
H7 O3 2.8877 no . 2_755
H7 O7 3.1075 no . 2_655
H7 O10 2.7836 no . .
H7 C1 3.2180 no . 2_755
H7 C2 3.0836 no . 2_755
H7 H1B 2.5106 no . 2_755
H7 H17 3.2192 no . 2_655
H7 H21 3.0381 no . 2_655
H7 H22B 3.0052 no . 2_655
H7 H26 3.1366 no . 2_655
H8 O10 3.1994 no . .
H8 H17 3.5077 no . 2_655
H8 H23A 3.5902 no . 2_655
H9A Cl1 3.0367 no . 1_565
H9A O8 3.5865 no . 1_565
H9A O9 2.6615 no . 1_565
H9A O11 2.4670 no . 1_565
H9A O18 3.2862 no . .
H9A H10 3.1169 no . .
H9B O9 3.0218 no . 1_565
H9B O15 2.9863 no . 2_766
H9B O15a 2.9972 no . 2_766
H9B H3A 3.4721 no . 2_765
H9B H31 3.5688 no . 1_655
H10 Cl1 3.09(3) no . 1_565
H10 O4 2.98(3) no . .
H10 O8 2.19(3) no . 1_565
H10 O9 3.55(3) no . 1_565
H10 O11 3.12(3) no . 1_565
H10 O17 3.12(3) no . .
H10 N3 3.57(3) no . .
H10 H2 2.18(4) no . .
H10 H4 3.37(3) no . .
H10 H9A 3.1169 no . .
H10 H19 3.1476 no . 2_666
H10 H23B 3.5005 no . 1_565
H10 H31 3.58(4) no . .
H10 H32 3.32(4) no . .
H11 Cl2 2.9548 no . 2_766
H11 Cl2a 3.0300 no . 2_766
H11 O9 3.4065 no . 1_565
H11 O12 2.4633 no . 2_766
H11 O13 3.4325 no . 2_766
H11 O13a 2.6818 no . 2_766
H11 O15 2.5881 no . 2_766
H11 O15a 2.4300 no . 2_766
H11 C28 3.3433 no . 1_565
H11 H16B 3.1407 no . 2_766
H11 H28 2.5560 no . 1_565
H12 O2 3.1560 no . 2_766
H12 O3 3.4734 no . 2_766
H12 O12 3.1564 no . 2_766
H12 C29 3.2929 no . 2_766
H12 C30 3.1718 no . 2_766
H12 H16A 3.0066 no . 2_766
H12 H16B 3.4015 no . 2_766
H12 H27 3.4511 no . 1_565
H12 H28 2.9303 no . 1_565
H12 H29 3.0753 no . 2_766
H12 H30 2.8602 no . 2_766
H13 O2 3.3234 no . 2_766
H13 O3 2.3516 no . 2_766
H13 C2 2.9602 no . 2_766
H13 C19 3.3569 no . 2_666
H13 C20 3.4105 no . 2_666
H13 H19 3.1488 no . 2_666
H13 H20 3.2529 no . 2_666
H13 H26 3.2032 no . 2_666
H14 O4 3.03(3) no . .
H14 O8 3.23(3) no . 1_565
H14 O17 2.06(3) no . .
H14 C19 3.49(2) no . 2_666
H14 H2 2.23(3) no . .
H14 H4 3.23(3) no . .
H14 H15A 3.3307 no . .
H14 H18 3.5632 no . 2_666
H14 H19 2.6950 no . 2_666
H14 H24 3.14(4) no . .
H14 H31 2.61(4) no . .
H14 H32 2.38(4) no . .
H15A O16 2.9797 no . .
H15A O18 3.2578 no . .
H15A H14 3.3307 no . .
H15A H19 3.3227 no . 2_666
H15A H24 3.1525 no . .
H15B O16 3.2949 no . .
H15B C18 2.9265 no . 2_666
H15B C19 2.7364 no . 2_666
H15B H18 2.7758 no . 2_666
H15B H19 2.4422 no . 2_666
H15B H24 3.4750 no . .
H16A O12 2.9490 no . .
H16A C12 3.4980 no . 2_766
H16A H12 3.0066 no . 2_766
H16B O12 3.1307 no . .
H16B O15 3.3171 no . .
H16B O15a 2.7858 no . .
H16B C11 3.3025 no . 2_766
H16B C12 3.4801 no . 2_766
H16B H11 3.1407 no . 2_766
H16B H12 3.4015 no . 2_766
H17 O5 2.95(2) no . 2_655
H17 O6 1.82(3) no . 2_655
H17 O10 3.49(2) no . 2_655
H17 O16 3.02(2) no . .
H17 C24 2.69(2) no . 2_655
H17 H7 3.2192 no . 2_655
H17 H8 3.5077 no . 2_655
H17 H24 3.20(3) no . .
H17 H26 3.33(3) no . .
H18 O15 3.2550 no . .
H18 O15a 2.8550 no . .
H18 O16 2.6686 no . 2_666
H18 O17 2.8463 no . 2_666
H18 H14 3.5632 no . 2_666
H18 H15B 2.7758 no . 2_666
H18 H24 2.5121 no . 2_666
H18 H26 3.0298 no . 2_666
H18 H31 2.6444 no . 2_666
H19 O17 3.4061 no . 2_666
H19 O18 2.7646 no . 2_666
H19 C13 3.1490 no . 2_666
H19 C14 3.1106 no . 2_666
H19 C15 3.0943 no . 2_666
H19 H10 3.1476 no . 2_666
H19 H13 3.1488 no . 2_666
H19 H14 2.6950 no . 2_666
H19 H15A 3.3227 no . 2_666
H19 H15B 2.4422 no . 2_666
H19 H25A 3.3065 no . 2_656
H19 H27 3.0637 no . 2_656
H19 H31 3.3845 no . 2_666
H20 C13 3.5566 no . 2_666
H20 C25 3.5954 no . 2_656
H20 C27 3.1539 no . 2_656
H20 H13 3.2529 no . 2_666
H20 H25A 3.2597 no . 2_656
H20 H25B 3.2701 no . 2_656
H20 H27 2.4242 no . 2_656
H21 O3 3.57(2) no . 1_455
H21 O6 2.93(3) no . 2_655
H21 O16 1.85(2) no . .
H21 H7 3.0381 no . 2_655
H21 H24 2.23(3) no . .
H21 H26 2.15(3) no . .
H22A Cl2 2.9768 no . 2_656
H22A Cl2a 3.0478 no . 2_656
H22A O12a 2.7374 no . 2_656
H22A O13 2.4671 no . 2_656
H22A O13a 3.1790 no . 2_656
H22A O14 2.4409 no . 2_656
H22A O14a 2.6230 no . 2_656
H22B O3 3.4922 no . 1_455
H22B O13 3.4257 no . 2_656
H22B C6 2.9220 no . 2_655
H22B C7 2.9396 no . 2_655
H22B H6 2.9768 no . 2_655
H22B H7 3.0052 no . 2_655
H22B H26 3.4261 no . .
H23A O4 3.4988 no . 2_655
H23A O12a 2.7482 no . 2_656
H23A N2 3.1240 no . 2_655
H23A C4 3.2221 no . 2_655
H23A C5 3.3880 no . 2_655
H23A C6 3.4089 no . 2_655
H23A C7 3.2889 no . 2_655
H23A C8 3.1435 no . 2_655
H23A H4 3.0244 no . 2_655
H23A H8 3.5902 no . 2_655
H23B O8 2.6123 no . .
H23B O12a 2.5804 no . 2_656
H23B H4 3.1199 no . 2_655
H23B H10 3.5005 no . 1_545
H24 O3 3.07(3) no . 1_455
H24 O7 3.02(2) no . .
H24 O17 2.07(3) no . .
H24 C1 3.40(2) no . 1_455
H24 C18 3.44(2) no . 2_666
H24 H1A 2.8646 no . 1_455
H24 H1B 3.2472 no . 1_455
H24 H14 3.14(4) no . .
H24 H15A 3.1525 no . .
H24 H15B 3.4750 no . .
H24 H17 3.20(3) no . .
H24 H18 2.5121 no . 2_666
H24 H21 2.23(3) no . .
H24 H31 2.54(4) no . .
H24 H32 2.46(4) no . .
H25A O8 3.2507 no . .
H25A O12a 2.8673 no . 2_656
H25A O14 2.6656 no . 2_656
H25A O14a 3.1027 no . 2_656
H25A C19 3.4803 no . 2_656
H25A C20 3.4584 no . 2_656
H25A H19 3.3065 no . 2_656
H25A H20 3.2597 no . 2_656
H25B O12 3.4688 no . .
H25B O14 2.7619 no . .
H25B O14 2.8270 no . 2_656
H25B O14a 2.6215 no . .
H25B O14a 3.1579 no . 2_656
H25B C20 3.5773 no . 2_656
H25B H20 3.2701 no . 2_656
H25B H25B 3.2627 no . 2_656
H26 O3 1.91(3) no . 1_455
H26 O7 2.90(2) no . .
H26 O17 3.22(3) no . .
H26 C1 3.01(2) no . 1_455
H26 C2 2.78(3) no . 1_455
H26 C21 3.50(3) no . .
H26 H1A 2.7341 no . 1_455
H26 H1B 2.9674 no . 1_455
H26 H7 3.1366 no . 2_655
H26 H13 3.2032 no . 2_666
H26 H17 3.33(3) no . .
H26 H18 3.0298 no . 2_666
H26 H21 2.15(3) no . .
H26 H22B 3.4261 no . .
H26 H31 3.54(4) no . .
H26 H32 3.53(4) no . .
H27 O8 3.5031 no . .
H27 O9 3.5982 no . .
H27 C11 3.5546 no . 1_545
H27 C12 3.3602 no . 1_545
H27 C19 3.4711 no . 2_656
H27 C20 3.1608 no . 2_656
H27 H12 3.4511 no . 1_545
H27 H19 3.0637 no . 2_656
H27 H20 2.4242 no . 2_656
H28 Cl2 3.3659 no . 2_756
H28 O9 3.3307 no . .
H28 O12 2.7036 no . 2_756
H28 O13 3.0046 no . 2_756
H28 O13a 2.5636 no . 2_756
H28 C11 3.0009 no . 1_545
H28 C12 3.1758 no . 1_545
H28 C28 3.3288 no . 2_756
H28 C29 3.2502 no . 2_756
H28 H11 2.5560 no . 1_545
H28 H12 2.9303 no . 1_545
H28 H28 3.3412 no . 2_756
H28 H29 3.1938 no . 2_756
H29 O13 2.5448 no . 2_756
H29 O13a 2.7252 no . 2_756
H29 C5 3.5113 no . 2_755
H29 C6 3.3908 no . 2_755
H29 C28 3.5201 no . 2_756
H29 H5 2.9698 no . 2_755
H29 H6 2.7154 no . 2_755
H29 H12 3.0753 no . 2_766
H29 H28 3.1938 no . 2_756
H30 H6 2.8515 no . 2_755
H30 H12 2.8602 no . 2_766
H31 Cl2 3.23(2) no . 2_666
H31 Cl2a 2.71(3) no . 2_666
H31 O11 3.15(2) no . 2_655
H31 O12a 2.44(3) no . 2_666
H31 O14 3.43(2) no . 2_666
H31 O14a 3.59(3) no . 2_666
H31 O15 1.99(3) no . 2_666
H31 O15a 1.98(3) no . 2_666
H31 O16 3.27(3) no . .
H31 O18 3.32(3) no . .
H31 C18 3.16(3) no . 2_666
H31 C19 3.55(2) no . 2_666
H31 H1A 2.9714 no . 1_455
H31 H9B 3.5688 no . 1_455
H31 H10 3.58(4) no . .
H31 H14 2.61(4) no . .
H31 H18 2.6444 no . 2_666
H31 H19 3.3845 no . 2_666
H31 H24 2.54(4) no . .
H31 H26 3.54(4) no . .
H32 Cl1 3.05(2) no . 2_655
H32 O10 3.21(2) no . 2_655
H32 O11 2.00(2) no . 2_655
H32 O12a 3.34(3) no . 2_666
H32 O15 3.16(2) no . 2_666
H32 O15a 3.21(3) no . 2_666
H32 O16 3.24(3) no . .
H32 O18 3.09(2) no . .
H32 H1A 3.0618 no . 1_455
H32 H1B 3.4997 no . 1_455
H32 H10 3.32(4) no . .
H32 H14 2.38(4) no . .
H32 H24 2.46(4) no . .
H32 H26 3.53(4) no . .

#==============================================================================
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
O4 H2 O18 . . . 2.6859(19) 0.83(2) 1.85(2) 179(3) no
O4 H4 O6 . . 2_655 2.6318(16) 0.76(2) 1.88(2) 173(3) no
O7 H17 O6 . . 2_655 2.630(2) 0.82(3) 1.82(3) 170.5(19) no
O7 H21 O16 . . . 2.6477(17) 0.80(2) 1.85(2) 175(3) no
O16 H24 O17 . . . 2.845(3) 0.79(3) 2.07(3) 168.3(19) no
O16 H26 O3 . . 1_455 2.7269(19) 0.82(3) 1.91(3) 175(2) no
O17 H31 O15 . . 2_666 2.853(5) 0.87(2) 1.99(3) 174(2) no
O17 H31 O15a . . 2_666 2.827(16) 0.87(2) 1.98(3) 162(3) no
O17 H32 O11 . . 2_655 2.7846(19) 0.79(3) 2.00(2) 174(3) no
O18 H10 O8 . . 1_565 2.897(3) 0.72(3) 2.19(3) 167(2) no
O18 H14 O17 . . . 2.791(2) 0.73(3) 2.06(3) 176(3) 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 978448'
#######################################################################
#
#                 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_DOSHISYA_TfO

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

_chemical_formula_sum            'C32 H38 F6 Fe2 N6 O15 S2'
_chemical_formula_moiety         'C30 H34 Fe2 N6 O7, 2(C F3 O3 S), 2(H2 O)'
_chemical_formula_weight         1036.49
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   11.5827(3)
_cell_length_b                   13.4954(3)
_cell_length_c                   14.5372(3)
_cell_angle_alpha                114.729(8)
_cell_angle_beta                 99.954(7)
_cell_angle_gamma                90.485(6)
_cell_volume                     2024.60(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    19154
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      27.45
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.389
_exptl_crystal_size_mid          0.145
_exptl_crystal_size_min          0.122
_exptl_crystal_density_diffrn    1.700
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1060.00
_exptl_absorpt_coefficient_mu    0.923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.682
_exptl_absorpt_correction_T_max  0.894

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

_diffrn_ambient_temperature      93
_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            20161
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_full        27.46
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_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             9218
_reflns_number_gt                8549
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0257
_refine_ls_wR_factor_ref         0.0814
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         9218
_refine_ls_number_parameters     592
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0415P)²+0.8127P] 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         0.54
_refine_diff_density_min         -0.41
_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)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
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)
;
S S 0.1246 0.1234
;
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 0.388055(17) 0.380488(15) 0.754242(15) 0.00925(6) Uani 1 2 d . . .
Fe2 Fe 0.193960(17) 0.217699(15) 0.811441(15) 0.00943(6) Uani 1 2 d . . .
S1 S 0.73343(3) 0.07060(3) 0.96735(3) 0.01606(8) Uani 1 2 d . . .
S2 S 0.23509(3) 0.34776(3) 0.38376(3) 0.01363(8) Uani 1 2 d . . .
F1 F 0.66289(10) 0.23844(9) 1.11353(8) 0.0325(2) Uani 1 2 d . . .
F2 F 0.84314(11) 0.20755(10) 1.15061(9) 0.0423(3) Uani 1 2 d . . .
F3 F 0.79494(11) 0.28216(9) 1.04543(10) 0.0407(3) Uani 1 2 d . . .
F4 F 0.24822(10) 0.13694(8) 0.27657(8) 0.0322(2) Uani 1 2 d . . .
F5 F 0.10642(9) 0.20369(8) 0.21099(7) 0.0231(2) Uani 1 2 d . . .
F6 F 0.28405(10) 0.23692(10) 0.19920(8) 0.0347(3) Uani 1 2 d . . .
O1 O 0.28258(9) 0.29472(8) 0.77087(8) 0.0123(2) Uani 1 2 d . . .
O2 O 0.40253(9) 0.51045(8) 0.89335(8) 0.0134(2) Uani 1 2 d . . .
O3 O 0.50390(9) 0.66618(8) 1.00845(8) 0.0154(2) Uani 1 2 d . . .
O4 O 0.54039(9) 0.33840(9) 0.82114(9) 0.0145(2) Uani 1 2 d . . .
O5 O 0.04137(9) 0.23831(8) 0.73300(8) 0.0136(2) Uani 1 2 d . . .
O6 O -0.15399(9) 0.23526(9) 0.71280(8) 0.0153(2) Uani 1 2 d . . .
O7 O 0.32368(10) 0.17622(9) 0.90027(9) 0.0140(2) Uani 1 2 d . . .
O8 O 0.67810(11) 0.00660(10) 1.00880(10) 0.0253(3) Uani 1 2 d . . .
O9 O 0.65488(11) 0.08721(10) 0.88648(9) 0.0248(3) Uani 1 2 d . . .
O10 O 0.84914(10) 0.04405(9) 0.94774(9) 0.0217(2) Uani 1 2 d . . .
O11 O 0.16622(11) 0.31457(9) 0.44120(9) 0.0216(2) Uani 1 2 d . . .
O12 O 0.36042(10) 0.36575(9) 0.42236(9) 0.0194(2) Uani 1 2 d . . .
O13 O 0.18668(10) 0.42891(9) 0.35120(10) 0.0217(2) Uani 1 2 d . . .
O14 O 0.63549(11) 0.15353(10) 0.72540(9) 0.0201(2) Uani 1 2 d . . .
O15 O 0.42055(11) -0.01458(10) 0.82481(10) 0.0227(2) Uani 1 2 d . . .
N1 N 0.50152(11) 0.50460(10) 0.73587(9) 0.0123(2) Uani 1 2 d . . .
N2 N 0.26165(11) 0.45695(10) 0.68855(9) 0.0121(2) Uani 1 2 d . . .
N3 N 0.44445(11) 0.28919(10) 0.60860(9) 0.0119(2) Uani 1 2 d . . .
N4 N 0.06240(11) 0.14066(9) 0.86498(9) 0.0113(2) Uani 1 2 d . . .
N5 N 0.16368(10) 0.34583(10) 0.95412(9) 0.0115(2) Uani 1 2 d . . .
N6 N 0.17698(11) 0.04625(10) 0.69906(9) 0.0120(2) Uani 1 2 d . . .
C1 C 0.54739(13) 0.59212(12) 0.84000(11) 0.0157(3) Uani 1 2 d . . .
C2 C 0.47925(12) 0.58986(11) 0.91983(11) 0.0119(3) Uani 1 2 d . . .
C3 C 0.43040(13) 0.54616(12) 0.66586(12) 0.0153(3) Uani 1 2 d . . .
C4 C 0.30047(13) 0.53606(12) 0.66505(11) 0.0137(3) Uani 1 2 d . . .
C5 C 0.22300(15) 0.59989(13) 0.63469(12) 0.0181(3) Uani 1 2 d . . .
C6 C 0.10287(15) 0.57947(13) 0.62563(12) 0.0205(3) Uani 1 2 d . . .
C7 C 0.06335(14) 0.49637(13) 0.64843(12) 0.0190(3) Uani 1 2 d . . .
C8 C 0.14499(13) 0.43759(12) 0.68013(11) 0.0154(3) Uani 1 2 d . . .
C9 C 0.59632(13) 0.44270(12) 0.68714(11) 0.0152(3) Uani 1 2 d . . .
C10 C 0.54452(13) 0.33459(12) 0.60023(11) 0.0135(3) Uani 1 2 d . . .
C11 C 0.59919(14) 0.28447(13) 0.51681(12) 0.0177(3) Uani 1 2 d . . .
C12 C 0.54998(14) 0.18460(13) 0.43848(12) 0.0193(3) Uani 1 2 d . . .
C13 C 0.44685(14) 0.13836(12) 0.44621(11) 0.0168(3) Uani 1 2 d . . .
C14 C 0.39428(13) 0.19268(12) 0.53109(11) 0.0134(3) Uani 1 2 d . . .
C15 C 0.28411(13) 0.14169(12) 0.54129(11) 0.0140(3) Uani 1 2 d . . .
C16 C 0.31768(13) 0.07030(12) 0.59985(11) 0.0142(3) Uani 1 2 d . . .
C17 C 0.21533(13) 0.00822(12) 0.60887(11) 0.0139(3) Uani 1 2 d . . .
C18 C 0.16508(15) -0.09024(13) 0.52683(12) 0.0191(3) Uani 1 2 d . . .
C19 C 0.07652(15) -0.15111(13) 0.53826(13) 0.0225(3) Uani 1 2 d . . .
C20 C 0.04363(14) -0.11576(12) 0.63384(12) 0.0185(3) Uani 1 2 d . . .
C21 C 0.09679(13) -0.01763(11) 0.71292(11) 0.0132(3) Uani 1 2 d . . .
C22 C 0.07616(13) 0.02168(11) 0.82159(11) 0.0136(3) Uani 1 2 d . . .
C23 C -0.05661(12) 0.16288(12) 0.82569(11) 0.0135(3) Uani 1 2 d . . .
C24 C -0.05760(13) 0.21571(11) 0.75057(10) 0.0117(3) Uani 1 2 d . . .
C25 C 0.09112(13) 0.19225(11) 0.97943(11) 0.0126(3) Uani 1 2 d . . .
C26 C 0.11336(12) 0.31438(11) 1.01619(11) 0.0120(3) Uani 1 2 d . . .
C27 C 0.08608(13) 0.38967(12) 1.10769(11) 0.0150(3) Uani 1 2 d . . .
C28 C 0.11294(13) 0.50068(12) 1.13710(12) 0.0166(3) Uani 1 2 d . . .
C29 C 0.16490(13) 0.53280(12) 1.07367(12) 0.0153(3) Uani 1 2 d . . .
C30 C 0.18883(13) 0.45354(12) 0.98271(11) 0.0138(3) Uani 1 2 d . . .
C31 C 0.75971(15) 0.20690(14) 1.07477(14) 0.0242(3) Uani 1 2 d . . .
C32 C 0.21828(14) 0.22522(13) 0.26176(11) 0.0178(3) Uani 1 2 d . . .
H1A H 0.54294 0.66415 0.83738 0.0188 Uiso 1 2 calc R . .
H1B H 0.63121 0.58365 0.86147 0.0188 Uiso 1 2 calc R . .
H2 H 0.56133 0.27982 0.78952 0.0174 Uiso 1 2 calc R . .
H3A H 0.44419 0.50451 0.59485 0.0184 Uiso 1 2 calc R . .
H3B H 0.45701 0.62406 0.68819 0.0184 Uiso 1 2 calc R . .
H4 H 0.5313 0.34471 0.87963 0.0174 Uiso 1 2 calc R . .
H5 H 0.252 0.65688 0.62031 0.0217 Uiso 1 2 calc R . .
H6 H 0.0486 0.62162 0.6042 0.0246 Uiso 1 2 calc R . .
H7 H -0.01839 0.48033 0.6423 0.0228 Uiso 1 2 calc R . .
H8 H 0.11806 0.38145 0.69662 0.0185 Uiso 1 2 calc R . .
H9A H 0.65367 0.42999 0.7392 0.0183 Uiso 1 2 calc R . .
H9B H 0.63837 0.48576 0.66019 0.0183 Uiso 1 2 calc R . .
H10 H 0.373 0.22338 0.932 0.0168 Uiso 1 2 calc R . .
H11 H 0.66963 0.31819 0.51335 0.0213 Uiso 1 2 calc R . .
H12 H 0.58614 0.14852 0.38062 0.0232 Uiso 1 2 calc R . .
H13 H 0.41199 0.06959 0.39359 0.0202 Uiso 1 2 calc R . .
H14 H 0.34837 0.12113 0.87758 0.0168 Uiso 1 2 calc R . .
H15A H 0.23677 0.096 0.47195 0.0168 Uiso 1 2 calc R . .
H15B H 0.23614 0.19975 0.57939 0.0168 Uiso 1 2 calc R . .
H16A H 0.37156 0.01724 0.56415 0.0171 Uiso 1 2 calc R . .
H16B H 0.3613 0.11805 0.67016 0.0171 Uiso 1 2 calc R . .
H17 H 0.69955 0.17567 0.7244 0.0241 Uiso 1 2 calc R . .
H18 H 0.19167 -0.11543 0.46323 0.0229 Uiso 1 2 calc R . .
H19 H 0.03873 -0.21607 0.48169 0.0270 Uiso 1 2 calc R . .
H20 H -0.0141 -0.158 0.6447 0.0221 Uiso 1 2 calc R . .
H21 H 0.64768 0.1331 0.76766 0.0241 Uiso 1 2 calc R . .
H22A H 0.00433 -0.01851 0.82172 0.0164 Uiso 1 2 calc R . .
H22B H 0.14353 0.00704 0.86484 0.0164 Uiso 1 2 calc R . .
H23A H -0.0906 0.2119 0.88497 0.0162 Uiso 1 2 calc R . .
H23B H -0.10758 0.09311 0.79038 0.0162 Uiso 1 2 calc R . .
H24 H 0.48586 0.00315 0.8338 0.0272 Uiso 1 2 calc R . .
H25A H 0.16196 0.16287 1.00397 0.0151 Uiso 1 2 calc R . .
H25B H 0.02488 0.17588 1.00725 0.0151 Uiso 1 2 calc R . .
H26 H 0.40266 -0.03196 0.8706 0.0272 Uiso 1 2 calc R . .
H27 H 0.04966 0.36585 1.14958 0.0179 Uiso 1 2 calc R . .
H28 H 0.0959 0.55381 1.19984 0.0199 Uiso 1 2 calc R . .
H29 H 0.18385 0.60824 1.09238 0.0184 Uiso 1 2 calc R . .
H30 H 0.22402 0.47576 0.93918 0.0165 Uiso 1 2 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2013)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# 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 O1 1.7897(12) yes . .
Fe1 O2 2.0259(9) yes . .
Fe1 O4 2.0658(12) yes . .
Fe1 N1 2.2500(15) yes . .
Fe1 N2 2.1183(14) yes . .
Fe1 N3 2.1764(12) yes . .
Fe2 O1 1.7849(13) yes . .
Fe2 O5 2.0195(11) yes . .
Fe2 O7 2.0461(13) yes . .
Fe2 N4 2.2514(15) yes . .
Fe2 N5 2.1625(11) yes . .
Fe2 N6 2.1863(11) yes . .
S1 O8 1.4420(17) yes . .
S1 O9 1.4540(14) yes . .
S1 O10 1.4355(12) yes . .
S1 C31 1.8269(15) yes . .
S2 O11 1.4392(16) yes . .
S2 O12 1.4421(12) yes . .
S2 O13 1.4457(15) yes . .
S2 C32 1.8274(13) yes . .
F1 C31 1.335(2) yes . .
F2 C31 1.331(2) yes . .
F3 C31 1.340(3) yes . .
F4 C32 1.335(2) yes . .
F5 C32 1.3384(18) yes . .
F6 C32 1.338(2) yes . .
O2 C2 1.2676(18) yes . .
O3 C2 1.2489(15) yes . .
O5 C24 1.278(2) yes . .
O6 C24 1.2377(18) yes . .
N1 C1 1.4779(16) yes . .
N1 C3 1.491(2) yes . .
N1 C9 1.481(2) yes . .
N2 C4 1.345(2) yes . .
N2 C8 1.349(2) yes . .
N3 C10 1.354(2) yes . .
N3 C14 1.3552(16) yes . .
N4 C22 1.4809(18) yes . .
N4 C23 1.4813(19) yes . .
N4 C25 1.4830(18) yes . .
N5 C26 1.354(2) yes . .
N5 C30 1.348(2) yes . .
N6 C17 1.350(2) yes . .
N6 C21 1.358(2) yes . .
C1 C2 1.522(2) yes . .
C3 C4 1.508(2) yes . .
C4 C5 1.391(3) yes . .
C5 C6 1.389(2) yes . .
C6 C7 1.390(3) yes . .
C7 C8 1.380(2) yes . .
C9 C10 1.5052(17) yes . .
C10 C11 1.384(2) yes . .
C11 C12 1.3844(19) yes . .
C12 C13 1.386(3) yes . .
C13 C14 1.393(2) yes . .
C14 C15 1.503(2) yes . .
C15 C16 1.543(3) yes . .
C16 C17 1.501(2) yes . .
C17 C18 1.3956(18) yes . .
C18 C19 1.383(3) yes . .
C19 C20 1.391(3) yes . .
C20 C21 1.3864(17) yes . .
C21 C22 1.505(2) yes . .
C23 C24 1.532(3) yes . .
C25 C26 1.509(2) yes . .
C26 C27 1.3862(19) yes . .
C27 C28 1.391(2) yes . .
C28 C29 1.386(3) yes . .
C29 C30 1.385(2) yes . .
O4 H2 0.796 no . .
O4 H4 0.844 no . .
O7 H10 0.775 no . .
O7 H14 0.758 no . .
O14 H17 0.802 no . .
O14 H21 0.765 no . .
O15 H24 0.764 no . .
O15 H26 0.848 no . .
C1 H1A 0.990 no . .
C1 H1B 0.990 no . .
C3 H3A 0.990 no . .
C3 H3B 0.990 no . .
C5 H5 0.950 no . .
C6 H6 0.950 no . .
C7 H7 0.950 no . .
C8 H8 0.950 no . .
C9 H9A 0.990 no . .
C9 H9B 0.990 no . .
C11 H11 0.950 no . .
C12 H12 0.950 no . .
C13 H13 0.950 no . .
C15 H15A 0.990 no . .
C15 H15B 0.990 no . .
C16 H16A 0.990 no . .
C16 H16B 0.990 no . .
C18 H18 0.950 no . .
C19 H19 0.950 no . .
C20 H20 0.950 no . .
C22 H22A 0.990 no . .
C22 H22B 0.990 no . .
C23 H23A 0.990 no . .
C23 H23B 0.990 no . .
C25 H25A 0.990 no . .
C25 H25B 0.990 no . .
C27 H27 0.950 no . .
C28 H28 0.950 no . .
C29 H29 0.950 no . .
C30 H30 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
O1 Fe1 O2 98.00(5) yes . . .
O1 Fe1 O4 99.21(5) yes . . .
O1 Fe1 N1 172.12(5) yes . . .
O1 Fe1 N2 95.26(5) yes . . .
O1 Fe1 N3 108.95(5) yes . . .
O2 Fe1 O4 85.03(4) yes . . .
O2 Fe1 N1 78.31(5) yes . . .
O2 Fe1 N2 89.72(4) yes . . .
O2 Fe1 N3 152.54(5) yes . . .
O4 Fe1 N1 87.48(5) yes . . .
O4 Fe1 N2 165.16(5) yes . . .
O4 Fe1 N3 85.55(5) yes . . .
N1 Fe1 N2 77.86(5) yes . . .
N1 Fe1 N3 75.55(5) yes . . .
N2 Fe1 N3 92.90(5) yes . . .
O1 Fe2 O5 94.02(5) yes . . .
O1 Fe2 O7 99.22(5) yes . . .
O1 Fe2 N4 171.05(5) yes . . .
O1 Fe2 N5 100.10(5) yes . . .
O1 Fe2 N6 108.10(5) yes . . .
O5 Fe2 O7 166.76(5) yes . . .
O5 Fe2 N4 79.16(5) yes . . .
O5 Fe2 N5 91.18(4) yes . . .
O5 Fe2 N6 88.95(4) yes . . .
O7 Fe2 N4 87.69(5) yes . . .
O7 Fe2 N5 86.75(5) yes . . .
O7 Fe2 N6 86.74(5) yes . . .
N4 Fe2 N5 74.48(5) yes . . .
N4 Fe2 N6 77.79(5) yes . . .
N5 Fe2 N6 151.73(6) yes . . .
O8 S1 O9 113.65(8) yes . . .
O8 S1 O10 115.69(8) yes . . .
O8 S1 C31 102.91(9) yes . . .
O9 S1 O10 115.29(8) yes . . .
O9 S1 C31 103.52(8) yes . . .
O10 S1 C31 103.44(7) yes . . .
O11 S2 O12 115.79(8) yes . . .
O11 S2 O13 115.29(8) yes . . .
O11 S2 C32 102.47(7) yes . . .
O12 S2 O13 114.42(8) yes . . .
O12 S2 C32 103.75(7) yes . . .
O13 S2 C32 102.49(8) yes . . .
Fe1 O1 Fe2 169.12(6) yes . . .
Fe1 O2 C2 119.94(10) yes . . .
Fe2 O5 C24 120.89(11) yes . . .
Fe1 N1 C1 107.57(11) yes . . .
Fe1 N1 C3 109.19(9) yes . . .
Fe1 N1 C9 104.62(10) yes . . .
C1 N1 C3 112.78(12) yes . . .
C1 N1 C9 112.17(11) yes . . .
C3 N1 C9 110.13(13) yes . . .
Fe1 N2 C4 118.07(10) yes . . .
Fe1 N2 C8 122.35(13) yes . . .
C4 N2 C8 119.18(15) yes . . .
Fe1 N3 C10 113.75(8) yes . . .
Fe1 N3 C14 127.42(12) yes . . .
C10 N3 C14 118.75(13) yes . . .
Fe2 N4 C22 107.04(10) yes . . .
Fe2 N4 C23 107.90(11) yes . . .
Fe2 N4 C25 106.83(9) yes . . .
C22 N4 C23 111.36(10) yes . . .
C22 N4 C25 111.90(13) yes . . .
C23 N4 C25 111.52(11) yes . . .
Fe2 N5 C26 116.99(9) yes . . .
Fe2 N5 C30 124.07(12) yes . . .
C26 N5 C30 118.91(12) yes . . .
Fe2 N6 C17 125.44(12) yes . . .
Fe2 N6 C21 113.40(9) yes . . .
C17 N6 C21 119.08(11) yes . . .
N1 C1 C2 112.35(12) yes . . .
O2 C2 O3 123.89(16) yes . . .
O2 C2 C1 118.52(11) yes . . .
O3 C2 C1 117.58(13) yes . . .
N1 C3 C4 112.48(16) yes . . .
N2 C4 C3 116.55(15) yes . . .
N2 C4 C5 121.34(15) yes . . .
C3 C4 C5 121.97(17) yes . . .
C4 C5 C6 119.35(18) yes . . .
C5 C6 C7 118.93(17) yes . . .
C6 C7 C8 118.80(15) yes . . .
N2 C8 C7 122.38(17) yes . . .
N1 C9 C10 109.84(12) yes . . .
N3 C10 C9 117.09(13) yes . . .
N3 C10 C11 122.37(12) yes . . .
C9 C10 C11 120.53(15) yes . . .
C10 C11 C12 119.20(16) yes . . .
C11 C12 C13 118.63(15) yes . . .
C12 C13 C14 120.05(12) yes . . .
N3 C14 C13 120.95(15) yes . . .
N3 C14 C15 118.63(13) yes . . .
C13 C14 C15 120.32(12) yes . . .
C14 C15 C16 109.32(13) yes . . .
C15 C16 C17 114.69(13) yes . . .
N6 C17 C16 118.95(11) yes . . .
N6 C17 C18 120.79(16) yes . . .
C16 C17 C18 120.18(14) yes . . .
C17 C18 C19 119.91(16) yes . . .
C18 C19 C20 119.00(13) yes . . .
C19 C20 C21 118.66(17) yes . . .
N6 C21 C20 122.13(15) yes . . .
N6 C21 C22 115.27(11) yes . . .
C20 C21 C22 122.47(16) yes . . .
N4 C22 C21 109.90(14) yes . . .
N4 C23 C24 113.57(13) yes . . .
O5 C24 O6 124.73(16) yes . . .
O5 C24 C23 117.62(13) yes . . .
O6 C24 C23 117.64(14) yes . . .
N4 C25 C26 108.46(14) yes . . .
N5 C26 C25 115.28(12) yes . . .
N5 C26 C27 121.95(14) yes . . .
C25 C26 C27 122.77(16) yes . . .
C26 C27 C28 118.86(17) yes . . .
C27 C28 C29 119.15(13) yes . . .
C28 C29 C30 119.17(15) yes . . .
N5 C30 C29 121.96(17) yes . . .
S1 C31 F1 111.64(11) yes . . .
S1 C31 F2 110.30(13) yes . . .
S1 C31 F3 111.43(13) yes . . .
F1 C31 F2 107.72(16) yes . . .
F1 C31 F3 107.68(15) yes . . .
F2 C31 F3 107.91(14) yes . . .
S2 C32 F4 111.71(11) yes . . .
S2 C32 F5 110.96(11) yes . . .
S2 C32 F6 111.73(11) yes . . .
F4 C32 F5 107.04(13) yes . . .
F4 C32 F6 108.07(14) yes . . .
F5 C32 F6 107.09(13) yes . . .
Fe1 O4 H2 117.340 no . . .
Fe1 O4 H4 107.246 no . . .
H2 O4 H4 110.133 no . . .
Fe2 O7 H10 112.579 no . . .
Fe2 O7 H14 120.068 no . . .
H10 O7 H14 111.864 no . . .
H17 O14 H21 103.379 no . . .
H24 O15 H26 113.694 no . . .
N1 C1 H1A 109.129 no . . .
N1 C1 H1B 109.133 no . . .
C2 C1 H1A 109.135 no . . .
C2 C1 H1B 109.130 no . . .
H1A C1 H1B 107.864 no . . .
N1 C3 H3A 109.097 no . . .
N1 C3 H3B 109.099 no . . .
C4 C3 H3A 109.103 no . . .
C4 C3 H3B 109.105 no . . .
H3A C3 H3B 107.848 no . . .
C4 C5 H5 120.318 no . . .
C6 C5 H5 120.330 no . . .
C5 C6 H6 120.535 no . . .
C7 C6 H6 120.538 no . . .
C6 C7 H7 120.604 no . . .
C8 C7 H7 120.596 no . . .
N2 C8 H8 118.811 no . . .
C7 C8 H8 118.813 no . . .
N1 C9 H9A 109.691 no . . .
N1 C9 H9B 109.694 no . . .
C10 C9 H9A 109.699 no . . .
C10 C9 H9B 109.701 no . . .
H9A C9 H9B 108.194 no . . .
C10 C11 H11 120.397 no . . .
C12 C11 H11 120.403 no . . .
C11 C12 H12 120.682 no . . .
C13 C12 H12 120.693 no . . .
C12 C13 H13 119.972 no . . .
C14 C13 H13 119.981 no . . .
C14 C15 H15A 109.814 no . . .
C14 C15 H15B 109.813 no . . .
C16 C15 H15A 109.813 no . . .
C16 C15 H15B 109.809 no . . .
H15A C15 H15B 108.260 no . . .
C15 C16 H16A 108.587 no . . .
C15 C16 H16B 108.590 no . . .
C17 C16 H16A 108.592 no . . .
C17 C16 H16B 108.595 no . . .
H16A C16 H16B 107.565 no . . .
C17 C18 H18 120.046 no . . .
C19 C18 H18 120.046 no . . .
C18 C19 H19 120.502 no . . .
C20 C19 H19 120.497 no . . .
C19 C20 H20 120.663 no . . .
C21 C20 H20 120.677 no . . .
N4 C22 H22A 109.686 no . . .
N4 C22 H22B 109.683 no . . .
C21 C22 H22A 109.686 no . . .
C21 C22 H22B 109.685 no . . .
H22A C22 H22B 108.173 no . . .
N4 C23 H23A 108.859 no . . .
N4 C23 H23B 108.856 no . . .
C24 C23 H23A 108.841 no . . .
C24 C23 H23B 108.846 no . . .
H23A C23 H23B 107.711 no . . .
N4 C25 H25A 110.004 no . . .
N4 C25 H25B 110.009 no . . .
C26 C25 H25A 110.004 no . . .
C26 C25 H25B 110.005 no . . .
H25A C25 H25B 108.356 no . . .
C26 C27 H27 120.571 no . . .
C28 C27 H27 120.573 no . . .
C27 C28 H28 120.424 no . . .
C29 C28 H28 120.430 no . . .
C28 C29 H29 120.409 no . . .
C30 C29 H29 120.422 no . . .
N5 C30 H30 119.025 no . . .
C29 C30 H30 119.020 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
O1 Fe1 O2 C2 173.31(8) no . . . .
O1 Fe1 N2 C4 177.39(7) no . . . .
O1 Fe1 N2 C8 4.72(8) no . . . .
O1 Fe1 N3 C10 -163.88(8) no . . . .
O1 Fe1 N3 C14 12.75(12) no . . . .
O4 Fe1 O2 C2 74.68(9) no . . . .
O2 Fe1 N1 C1 15.79(7) no . . . .
O2 Fe1 N1 C3 -106.91(7) no . . . .
O2 Fe1 N1 C9 135.23(7) no . . . .
N1 Fe1 O2 C2 -13.76(8) no . . . .
O2 Fe1 N2 C4 79.38(8) no . . . .
O2 Fe1 N2 C8 -93.28(8) no . . . .
N2 Fe1 O2 C2 -91.42(9) no . . . .
O2 Fe1 N3 C10 4.56(17) no . . . .
O2 Fe1 N3 C14 -178.81(8) no . . . .
N3 Fe1 O2 C2 4.34(17) no . . . .
O4 Fe1 N1 C1 -69.65(7) no . . . .
O4 Fe1 N1 C3 167.66(6) no . . . .
O4 Fe1 N1 C9 49.79(6) no . . . .
O4 Fe1 N3 C10 -65.66(9) no . . . .
O4 Fe1 N3 C14 110.97(11) no . . . .
N1 Fe1 N2 C4 1.28(7) no . . . .
N1 Fe1 N2 C8 -171.38(8) no . . . .
N2 Fe1 N1 C1 108.05(7) no . . . .
N2 Fe1 N1 C3 -14.64(6) no . . . .
N2 Fe1 N1 C9 -132.50(7) no . . . .
N1 Fe1 N3 C10 22.87(8) no . . . .
N1 Fe1 N3 C14 -160.50(12) no . . . .
N3 Fe1 N1 C1 -155.70(8) no . . . .
N3 Fe1 N1 C3 81.61(7) no . . . .
N3 Fe1 N1 C9 -36.26(6) no . . . .
N2 Fe1 N3 C10 99.55(9) no . . . .
N2 Fe1 N3 C14 -83.82(11) no . . . .
N3 Fe1 N2 C4 -73.27(8) no . . . .
N3 Fe1 N2 C8 114.07(8) no . . . .
O1 Fe2 O5 C24 -166.44(7) no . . . .
O1 Fe2 N5 C26 -169.98(7) no . . . .
O1 Fe2 N5 C30 11.87(9) no . . . .
O1 Fe2 N6 C17 -7.09(11) no . . . .
O1 Fe2 N6 C21 -170.44(8) no . . . .
O5 Fe2 N4 C22 112.00(6) no . . . .
O5 Fe2 N4 C23 -7.95(5) no . . . .
O5 Fe2 N4 C25 -127.98(7) no . . . .
N4 Fe2 O5 C24 7.73(6) no . . . .
O5 Fe2 N5 C26 95.73(8) no . . . .
O5 Fe2 N5 C30 -82.42(9) no . . . .
N5 Fe2 O5 C24 -66.22(7) no . . . .
O5 Fe2 N6 C17 86.79(10) no . . . .
O5 Fe2 N6 C21 -76.55(9) no . . . .
N6 Fe2 O5 C24 85.50(7) no . . . .
O7 Fe2 N4 C22 -66.44(6) no . . . .
O7 Fe2 N4 C23 173.60(6) no . . . .
O7 Fe2 N4 C25 53.58(7) no . . . .
O7 Fe2 N5 C26 -71.18(8) no . . . .
O7 Fe2 N5 C30 110.67(9) no . . . .
O7 Fe2 N6 C17 -105.73(10) no . . . .
O7 Fe2 N6 C21 90.92(9) no . . . .
N4 Fe2 N5 C26 17.32(7) no . . . .
N4 Fe2 N5 C30 -160.83(10) no . . . .
N5 Fe2 N4 C22 -153.70(8) no . . . .
N5 Fe2 N4 C23 86.34(6) no . . . .
N5 Fe2 N4 C25 -33.69(6) no . . . .
N4 Fe2 N6 C17 165.93(10) no . . . .
N4 Fe2 N6 C21 2.58(8) no . . . .
N6 Fe2 N4 C22 20.73(6) no . . . .
N6 Fe2 N4 C23 -99.23(6) no . . . .
N6 Fe2 N4 C25 140.74(8) no . . . .
N5 Fe2 N6 C17 177.31(8) no . . . .
N5 Fe2 N6 C21 13.97(16) no . . . .
N6 Fe2 N5 C26 5.77(15) no . . . .
N6 Fe2 N5 C30 -172.38(8) no . . . .
O8 S1 C31 F1 -50.10(15) no . . . .
O8 S1 C31 F2 69.63(14) no . . . .
O8 S1 C31 F3 -170.54(10) no . . . .
O9 S1 C31 F1 68.49(16) no . . . .
O9 S1 C31 F2 -171.79(12) no . . . .
O9 S1 C31 F3 -51.96(13) no . . . .
O10 S1 C31 F1 -170.89(13) no . . . .
O10 S1 C31 F2 -51.17(15) no . . . .
O10 S1 C31 F3 68.66(13) no . . . .
O11 S2 C32 F4 -54.19(12) no . . . .
O11 S2 C32 F5 65.16(14) no . . . .
O11 S2 C32 F6 -175.39(10) no . . . .
O12 S2 C32 F4 66.66(13) no . . . .
O12 S2 C32 F5 -173.99(12) no . . . .
O12 S2 C32 F6 -54.54(13) no . . . .
O13 S2 C32 F4 -174.00(10) no . . . .
O13 S2 C32 F5 -54.64(14) no . . . .
O13 S2 C32 F6 64.80(12) no . . . .
Fe1 O2 C2 O3 -170.71(10) no . . . .
Fe1 O2 C2 C1 8.18(17) no . . . .
Fe2 O5 C24 O6 173.14(7) no . . . .
Fe2 O5 C24 C23 -5.44(13) no . . . .
Fe1 N1 C1 C2 -16.43(14) no . . . .
Fe1 N1 C3 C4 25.11(11) no . . . .
Fe1 N1 C9 C10 45.03(13) no . . . .
C1 N1 C3 C4 -94.41(13) no . . . .
C3 N1 C1 C2 104.03(15) no . . . .
C1 N1 C9 C10 161.33(13) no . . . .
C9 N1 C1 C2 -130.94(13) no . . . .
C3 N1 C9 C10 -72.19(15) no . . . .
C9 N1 C3 C4 139.46(10) no . . . .
Fe1 N2 C4 C3 12.96(14) no . . . .
Fe1 N2 C4 C5 -171.34(7) no . . . .
Fe1 N2 C8 C7 172.39(7) no . . . .
C4 N2 C8 C7 -0.20(18) no . . . .
C8 N2 C4 C3 -174.13(10) no . . . .
C8 N2 C4 C5 1.56(18) no . . . .
Fe1 N3 C10 C9 -4.05(18) no . . . .
Fe1 N3 C10 C11 175.05(10) no . . . .
Fe1 N3 C14 C13 -173.75(9) no . . . .
Fe1 N3 C14 C15 2.7(2) no . . . .
C10 N3 C14 C13 2.7(2) no . . . .
C10 N3 C14 C15 179.15(13) no . . . .
C14 N3 C10 C9 179.01(13) no . . . .
C14 N3 C10 C11 -1.9(2) no . . . .
Fe2 N4 C22 C21 -39.60(11) no . . . .
Fe2 N4 C23 C24 7.75(10) no . . . .
Fe2 N4 C25 C26 45.13(11) no . . . .
C22 N4 C23 C24 -109.45(13) no . . . .
C23 N4 C22 C21 78.12(15) no . . . .
C22 N4 C25 C26 161.97(11) no . . . .
C25 N4 C22 C21 -156.31(11) no . . . .
C23 N4 C25 C26 -72.54(14) no . . . .
C25 N4 C23 C24 124.77(12) no . . . .
Fe2 N5 C26 C25 3.22(14) no . . . .
Fe2 N5 C26 C27 -177.68(8) no . . . .
Fe2 N5 C30 C29 178.23(8) no . . . .
C26 N5 C30 C29 0.1(2) no . . . .
C30 N5 C26 C25 -178.54(11) no . . . .
C30 N5 C26 C27 0.57(19) no . . . .
Fe2 N6 C17 C16 27.38(19) no . . . .
Fe2 N6 C17 C18 -155.98(10) no . . . .
Fe2 N6 C21 C20 157.60(10) no . . . .
Fe2 N6 C21 C22 -26.45(15) no . . . .
C17 N6 C21 C20 -6.9(2) no . . . .
C17 N6 C21 C22 169.05(12) no . . . .
C21 N6 C17 C16 -170.13(13) no . . . .
C21 N6 C17 C18 6.5(2) no . . . .
N1 C1 C2 O2 7.3(2) no . . . .
N1 C1 C2 O3 -173.76(12) no . . . .
N1 C3 C4 N2 -26.07(15) no . . . .
N1 C3 C4 C5 158.27(10) no . . . .
N2 C4 C5 C6 -1.85(19) no . . . .
C3 C4 C5 C6 173.61(11) no . . . .
C4 C5 C6 C7 0.8(2) no . . . .
C5 C6 C7 C8 0.5(2) no . . . .
C6 C7 C8 N2 -0.8(2) no . . . .
N1 C9 C10 N3 -29.4(2) no . . . .
N1 C9 C10 C11 151.51(14) no . . . .
N3 C10 C11 C12 0.4(3) no . . . .
C9 C10 C11 C12 179.45(14) no . . . .
C10 C11 C12 C13 0.3(3) no . . . .
C11 C12 C13 C14 0.5(3) no . . . .
C12 C13 C14 N3 -2.1(3) no . . . .
C12 C13 C14 C15 -178.45(15) no . . . .
N3 C14 C15 C16 -86.98(16) no . . . .
C13 C14 C15 C16 89.47(17) no . . . .
C14 C15 C16 C17 -175.95(9) no . . . .
C15 C16 C17 N6 -102.03(15) no . . . .
C15 C16 C17 C18 81.31(16) no . . . .
N6 C17 C18 C19 -1.3(3) no . . . .
C16 C17 C18 C19 175.27(14) no . . . .
C17 C18 C19 C20 -3.6(3) no . . . .
C18 C19 C20 C21 3.2(3) no . . . .
C19 C20 C21 N6 2.0(2) no . . . .
C19 C20 C21 C22 -173.66(14) no . . . .
N6 C21 C22 N4 45.85(17) no . . . .
C20 C21 C22 N4 -138.21(14) no . . . .
N4 C23 C24 O5 -2.50(14) no . . . .
N4 C23 C24 O6 178.81(9) no . . . .
N4 C25 C26 N5 -33.47(16) no . . . .
N4 C25 C26 C27 147.44(12) no . . . .
N5 C26 C27 C28 -1.0(2) no . . . .
C25 C26 C27 C28 178.06(11) no . . . .
C26 C27 C28 C29 0.7(2) no . . . .
C27 C28 C29 C30 -0.1(2) no . . . .
C28 C29 C30 N5 -0.4(2) 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
Fe1 C15 3.4231(13) no . .
Fe2 C16 3.4532(15) no . .
F1 O8 2.8731(16) no . .
F1 O9 3.0534(15) no . .
F2 O8 3.0217(16) no . .
F2 O10 2.8636(15) no . .
F3 O9 2.9049(15) no . .
F3 O10 3.0432(16) no . .
F4 O11 2.8984(15) no . .
F4 O12 3.0365(14) no . .
F5 O11 2.9850(15) no . .
F5 O13 2.8932(13) no . .
F6 O12 2.9313(15) no . .
F6 O13 2.9981(16) no . .
O1 C8 3.074(2) no . .
O1 C15 3.1078(17) no . .
O1 C16 3.0967(16) no . .
O1 C17 3.5775(16) no . .
O1 C30 3.3060(18) no . .
O2 C4 3.485(2) no . .
O2 C30 3.212(2) no . .
O4 C1 3.318(2) no . .
O4 C2 3.2241(18) no . .
O4 C9 2.985(2) no . .
O4 C10 3.199(2) no . .
O5 C8 3.355(2) no . .
O5 C21 3.4185(19) no . .
O7 C21 3.5519(16) no . .
O7 C22 3.2629(18) no . .
O7 C25 3.082(2) no . .
O7 C26 3.3344(18) no . .
N2 C2 3.5808(17) no . .
N2 C6 2.773(2) no . .
N3 C3 3.223(2) no . .
N3 C4 3.582(2) no . .
N3 C12 2.785(2) no . .
N3 C16 3.232(2) no . .
N5 C23 3.2376(17) no . .
N5 C24 3.3709(16) no . .
N5 C28 2.7746(18) no . .
N6 C15 3.448(2) no . .
N6 C19 2.7768(17) no . .
N6 C23 3.543(2) no . .
N6 C24 3.542(2) no . .
C1 C4 3.326(2) no . .
C2 C3 3.428(2) no . .
C3 C10 3.005(2) no . .
C4 C7 2.743(2) no . .
C5 C8 2.726(3) no . .
C10 C13 2.7237(18) no . .
C11 C14 2.747(2) no . .
C13 C16 3.304(3) no . .
C15 C18 3.319(3) no . .
C17 C20 2.755(3) no . .
C18 C21 2.727(2) no . .
C21 C23 3.085(2) no . .
C21 C24 3.522(2) no . .
C22 C24 3.479(2) no . .
C23 C26 3.0058(17) no . .
C26 C29 2.735(2) no . .
C27 C30 2.739(3) no . .
S1 F4 3.5249(11) no . 2_656
F1 O2 3.5170(18) no . 2_667
F1 O3 3.0497(18) no . 2_667
F1 C1 3.3148(19) no . 2_667
F1 C2 3.007(2) no . 2_667
F1 C4 3.3335(16) no . 2_667
F1 C5 3.3914(17) no . 2_667
F2 F5 3.0312(16) no . 1_656
F2 C5 3.3400(19) no . 2_667
F2 C6 3.2676(17) no . 2_667
F2 C22 3.402(2) no . 2_657
F3 O2 3.5475(16) no . 2_667
F3 O3 3.5554(16) no . 2_667
F3 C27 3.4726(19) no . 1_655
F4 S1 3.5249(11) no . 2_656
F4 O9 3.3177(15) no . 2_656
F4 O10 3.1447(13) no . 2_656
F4 C13 3.0616(19) no . .
F4 C14 3.5502(19) no . .
F5 F2 3.0312(16) no . 1_454
F5 O10 3.2791(14) no . 2_656
F5 C22 3.5052(19) no . 2_556
F5 C25 3.278(2) no . 1_554
F5 C27 3.413(2) no . 1_554
F6 O8 3.5077(16) no . 2_656
F6 C1 3.297(2) no . 2_666
F6 C25 3.3855(18) no . 1_554
F6 C26 3.553(2) no . 1_554
F6 C27 3.549(2) no . 1_554
O1 O3 3.5363(15) no . 2_667
O2 F1 3.5170(18) no . 2_667
O2 F3 3.5475(16) no . 2_667
O2 O3 3.3542(18) no . 2_667
O2 C2 3.592(2) no . 2_667
O3 F1 3.0497(18) no . 2_667
O3 F3 3.5554(16) no . 2_667
O3 O1 3.5363(15) no . 2_667
O3 O2 3.3542(18) no . 2_667
O3 O4 2.6402(19) no . 2_667
O3 O7 2.6312(14) no . 2_667
O4 O3 2.6402(19) no . 2_667
O4 O14 2.6545(16) no . .
O4 C2 3.524(2) no . 2_667
O4 C29 3.5893(17) no . 2_667
O6 O14 2.7338(18) no . 1_455
O6 C18 3.1810(18) no . 2_556
O6 C28 3.2853(17) no . 2_567
O6 C29 3.3856(17) no . 2_567
O7 O3 2.6312(14) no . 2_667
O7 O8 3.251(2) no . 2_657
O7 O15 2.6840(17) no . .
O7 C2 3.5948(16) no . 2_667
O8 F6 3.5077(16) no . 2_656
O8 O7 3.251(2) no . 2_657
O8 O15 3.5668(18) no . .
O8 O15 2.812(2) no . 2_657
O8 C22 3.565(2) no . 2_657
O9 F4 3.3177(15) no . 2_656
O9 O14 2.812(2) no . .
O9 O15 2.8501(18) no . .
O10 F4 3.1447(13) no . 2_656
O10 F5 3.2791(14) no . 2_656
O10 N4 3.396(2) no . 1_655
O10 C22 3.404(2) no . 1_655
O10 C23 3.152(2) no . 1_655
O10 C25 3.280(2) no . 1_655
O11 N2 3.2639(15) no . .
O11 C4 3.4606(16) no . .
O11 C6 3.591(2) no . 2_566
O11 C7 3.4090(19) no . .
O11 C8 3.2185(19) no . .
O11 C14 3.474(2) no . .
O11 C15 3.411(2) no . .
O11 C20 3.289(2) no . 2_556
O12 N3 3.285(2) no . .
O12 C3 3.2983(17) no . .
O12 C3 3.351(2) no . 2_666
O12 C4 3.5074(18) no . .
O12 C10 3.229(2) no . .
O12 C11 3.277(2) no . .
O12 C12 3.353(2) no . .
O12 C13 3.371(2) no . .
O12 C14 3.316(2) no . .
O13 C6 3.434(2) no . 2_566
O13 C7 3.075(2) no . 2_566
O13 C9 3.294(2) no . 2_666
O13 C27 3.341(2) no . 1_554
O14 O4 2.6545(16) no . .
O14 O6 2.7338(18) no . 1_655
O14 O9 2.812(2) no . .
O14 N3 3.536(2) no . .
O14 C23 3.5918(18) no . 1_655
O14 C24 3.566(2) no . 1_655
O15 O7 2.6840(17) no . .
O15 O8 3.5668(18) no . .
O15 O8 2.812(2) no . 2_657
O15 O9 2.8501(18) no . .
O15 N6 3.3892(19) no . .
N2 O11 3.2639(15) no . .
N3 O12 3.285(2) no . .
N3 O14 3.536(2) no . .
N4 O10 3.396(2) no . 1_455
N6 O15 3.3892(19) no . .
C1 F1 3.3148(19) no . 2_667
C1 F6 3.297(2) no . 2_666
C2 F1 3.007(2) no . 2_667
C2 O2 3.592(2) no . 2_667
C2 O4 3.524(2) no . 2_667
C2 O7 3.5948(16) no . 2_667
C3 O12 3.2983(17) no . .
C3 O12 3.351(2) no . 2_666
C4 F1 3.3335(16) no . 2_667
C4 O11 3.4606(16) no . .
C4 O12 3.5074(18) no . .
C5 F1 3.3914(17) no . 2_667
C5 F2 3.3400(19) no . 2_667
C6 F2 3.2676(17) no . 2_667
C6 O11 3.591(2) no . 2_566
C6 O13 3.434(2) no . 2_566
C7 O11 3.4090(19) no . .
C7 O13 3.075(2) no . 2_566
C8 O11 3.2185(19) no . .
C9 O13 3.294(2) no . 2_666
C10 O12 3.229(2) no . .
C11 O12 3.277(2) no . .
C12 O12 3.353(2) no . .
C12 C18 3.578(2) no . 2_656
C13 F4 3.0616(19) no . .
C13 O12 3.371(2) no . .
C14 F4 3.5502(19) no . .
C14 O11 3.474(2) no . .
C14 O12 3.316(2) no . .
C15 O11 3.411(2) no . .
C18 O6 3.1810(18) no . 2_556
C18 C12 3.578(2) no . 2_656
C20 O11 3.289(2) no . 2_556
C22 F2 3.402(2) no . 2_657
C22 F5 3.5052(19) no . 2_556
C22 O8 3.565(2) no . 2_657
C22 O10 3.404(2) no . 1_455
C23 O10 3.152(2) no . 1_455
C23 O14 3.5918(18) no . 1_455
C24 O14 3.566(2) no . 1_455
C24 C28 3.592(2) no . 2_567
C25 F5 3.278(2) no . 1_556
C25 F6 3.3855(18) no . 1_556
C25 O10 3.280(2) no . 1_455
C26 F6 3.553(2) no . 1_556
C27 F3 3.4726(19) no . 1_455
C27 F5 3.413(2) no . 1_556
C27 F6 3.549(2) no . 1_556
C27 O13 3.341(2) no . 1_556
C28 O6 3.2853(17) no . 2_567
C28 C24 3.592(2) no . 2_567
C29 O4 3.5893(17) no . 2_667
C29 O6 3.3856(17) no . 2_567
Fe1 H1B 3.5574 no . .
Fe1 H3A 3.5129 no . .
Fe1 H8 3.0961 no . .
Fe1 H9A 3.2061 no . .
Fe1 H15B 2.9496 no . .
Fe1 H16B 3.2191 no . .
Fe1 H30 3.3773 no . .
Fe2 H8 3.3248 no . .
Fe2 H15B 3.4008 no . .
Fe2 H16B 2.9821 no . .
Fe2 H22B 3.3168 no . .
Fe2 H25A 3.2565 no . .
Fe2 H30 3.1691 no . .
O1 H2 3.2082 no . .
O1 H4 2.9587 no . .
O1 H8 2.5593 no . .
O1 H10 2.9268 no . .
O1 H14 3.3372 no . .
O1 H15B 2.4832 no . .
O1 H16B 2.4974 no . .
O1 H30 2.8313 no . .
O2 H1A 3.0695 no . .
O2 H1B 2.9949 no . .
O2 H2 3.5320 no . .
O2 H4 2.6558 no . .
O2 H30 2.3789 no . .
O3 H1A 2.5926 no . .
O3 H1B 2.6658 no . .
O4 H1B 3.2418 no . .
O4 H9A 2.5324 no . .
O4 H10 3.4479 no . .
O4 H16B 3.2900 no . .
O5 H8 2.4059 no . .
O5 H15B 3.3371 no . .
O5 H23A 3.0268 no . .
O5 H23B 3.0528 no . .
O6 H23A 2.6328 no . .
O6 H23B 2.6190 no . .
O7 H4 3.4309 no . .
O7 H16B 3.2107 no . .
O7 H22B 2.8976 no . .
O7 H25A 2.6479 no . .
N1 H2 3.4812 no . .
N1 H4 3.5607 no . .
N2 H3A 2.9055 no . .
N2 H3B 3.1834 no . .
N2 H5 3.2377 no . .
N2 H7 3.2425 no . .
N2 H15B 3.1410 no . .
N3 H2 2.7957 no . .
N3 H3A 2.9949 no . .
N3 H9A 2.8984 no . .
N3 H9B 3.2089 no . .
N3 H11 3.2493 no . .
N3 H13 3.2433 no . .
N3 H15A 3.2309 no . .
N3 H15B 2.5742 no . .
N3 H16A 3.5178 no . .
N3 H16B 3.0087 no . .
N4 H10 3.5984 no . .
N4 H14 3.3045 no . .
N5 H10 2.9334 no . .
N5 H23A 3.2122 no . .
N5 H25A 2.8501 no . .
N5 H25B 3.2079 no . .
N5 H27 3.2484 no . .
N5 H29 3.2410 no . .
N6 H10 3.5796 no . .
N6 H14 2.7727 no . .
N6 H15B 3.3452 no . .
N6 H16A 3.1591 no . .
N6 H16B 2.5078 no . .
N6 H18 3.2392 no . .
N6 H20 3.2543 no . .
N6 H22A 3.2326 no . .
N6 H22B 2.7612 no . .
C1 H3A 3.2412 no . .
C1 H3B 2.4813 no . .
C1 H9A 2.5371 no . .
C1 H9B 2.8004 no . .
C2 H3B 3.5526 no . .
C2 H4 3.1919 no . .
C2 H9A 3.5776 no . .
C2 H30 3.4296 no . .
C3 H1A 2.4436 no . .
C3 H1B 3.2003 no . .
C3 H5 2.7107 no . .
C3 H9A 3.2858 no . .
C3 H9B 2.5533 no . .
C4 H1A 3.3187 no . .
C4 H6 3.2628 no . .
C4 H8 3.1765 no . .
C5 H3A 2.9157 no . .
C5 H3B 2.6649 no . .
C5 H7 3.2577 no . .
C6 H8 3.2388 no . .
C7 H5 3.2563 no . .
C8 H6 3.2477 no . .
C8 H15B 3.1970 no . .
C8 H30 3.5302 no . .
C9 H1A 3.0201 no . .
C9 H1B 2.4091 no . .
C9 H2 3.1846 no . .
C9 H3A 2.3968 no . .
C9 H3B 2.9391 no . .
C9 H11 2.6723 no . .
C10 H2 3.1105 no . .
C10 H3A 2.6036 no . .
C10 H12 3.2520 no . .
C11 H3A 3.3622 no . .
C11 H9A 2.9442 no . .
C11 H9B 2.6162 no . .
C11 H13 3.2441 no . .
C13 H11 3.2469 no . .
C13 H15A 2.6188 no . .
C13 H15B 3.2737 no . .
C13 H16A 3.0347 no . .
C14 H12 3.2697 no . .
C14 H16A 2.6251 no . .
C14 H16B 2.6854 no . .
C15 H13 2.6696 no . .
C15 H18 3.2707 no . .
C16 H13 3.3604 no . .
C16 H18 2.6699 no . .
C17 H14 3.5853 no . .
C17 H15A 2.7505 no . .
C17 H15B 2.8062 no . .
C17 H19 3.2665 no . .
C18 H15A 3.0845 no . .
C18 H16A 2.6367 no . .
C18 H16B 3.2807 no . .
C18 H20 3.2539 no . .
C20 H18 3.2513 no . .
C20 H22A 2.6135 no . .
C20 H22B 3.0545 no . .
C20 H23B 3.5052 no . .
C21 H14 3.3873 no . .
C21 H19 3.2527 no . .
C21 H23B 2.9459 no . .
C22 H14 3.2453 no . .
C22 H20 2.7196 no . .
C22 H23A 3.1448 no . .
C22 H23B 2.3940 no . .
C22 H25A 2.5452 no . .
C22 H25B 2.8007 no . .
C23 H22A 2.5336 no . .
C23 H22B 3.2785 no . .
C23 H25A 3.2951 no . .
C23 H25B 2.5761 no . .
C24 H8 3.4205 no . .
C25 H10 3.5084 no . .
C25 H14 3.5180 no . .
C25 H22A 2.8383 no . .
C25 H22B 2.5065 no . .
C25 H23A 2.3877 no . .
C25 H23B 3.0536 no . .
C25 H27 2.7238 no . .
C26 H10 3.4825 no . .
C26 H23A 2.7041 no . .
C26 H28 3.2541 no . .
C26 H30 3.1825 no . .
C27 H23A 3.3991 no . .
C27 H25A 3.0094 no . .
C27 H25B 2.6536 no . .
C27 H29 3.2577 no . .
C28 H30 3.2441 no . .
C29 H27 3.2579 no . .
C30 H28 3.2525 no . .
H1A H3A 3.2541 no . .
H1A H3B 2.0615 no . .
H1A H9A 3.2552 no . .
H1A H9B 3.0812 no . .
H1B H3B 3.1819 no . .
H1B H4 3.5442 no . .
H1B H9A 2.1477 no . .
H1B H9B 2.6768 no . .
H2 H9A 2.6945 no . .
H2 H10 3.5331 no . .
H2 H16B 2.9155 no . .
H3A H5 3.0077 no . .
H3A H9A 3.3688 no . .
H3A H9B 2.3446 no . .
H3B H5 2.5262 no . .
H3B H9B 2.7907 no . .
H4 H9A 3.2310 no . .
H4 H10 2.8456 no . .
H4 H16B 3.5410 no . .
H5 H6 2.3513 no . .
H6 H7 2.3562 no . .
H7 H8 2.3212 no . .
H8 H15B 2.8555 no . .
H8 H30 3.2066 no . .
H9A H11 3.0266 no . .
H9B H11 2.4585 no . .
H10 H16B 3.4379 no . .
H10 H25A 3.0499 no . .
H11 H12 2.3499 no . .
H12 H13 2.3457 no . .
H13 H15A 2.4526 no . .
H13 H15B 3.5387 no . .
H13 H16A 2.9542 no . .
H14 H16B 3.0278 no . .
H14 H22B 2.7535 no . .
H14 H25A 2.9801 no . .
H15A H16A 2.4208 no . .
H15A H16B 2.8827 no . .
H15A H18 2.8425 no . .
H15B H16A 2.8818 no . .
H15B H16B 2.3752 no . .
H16A H18 2.5262 no . .
H16B H18 3.5720 no . .
H18 H19 2.3416 no . .
H19 H20 2.3579 no . .
H20 H22A 2.4417 no . .
H20 H22B 3.2378 no . .
H20 H23B 3.4629 no . .
H22A H23A 3.1207 no . .
H22A H23B 2.1354 no . .
H22A H25A 3.0283 no . .
H22A H25B 2.8392 no . .
H22B H23B 3.3168 no . .
H22B H25A 2.2008 no . .
H22B H25B 2.9080 no . .
H23A H25A 3.3509 no . .
H23A H25B 2.2577 no . .
H23A H27 3.5845 no . .
H23B H25B 2.9822 no . .
H25A H27 3.1364 no . .
H25B H27 2.5061 no . .
H27 H28 2.3550 no . .
H28 H29 2.3485 no . .
H29 H30 2.3268 no . .
S1 H21 3.3453 no . .
S1 H22B 3.1689 no . 2_657
S1 H23A 3.4516 no . 1_655
S1 H23B 3.5191 no . 1_655
S1 H24 3.0615 no . .
S1 H25A 3.5438 no . 2_657
S1 H25B 3.5076 no . 1_655
S1 H26 3.2564 no . 2_657
S2 H3A 3.4162 no . .
S2 H6 3.3406 no . 2_566
S2 H7 3.5116 no . 2_566
S2 H9B 3.0122 no . 2_666
S2 H20 3.4522 no . 2_556
F1 H1A 2.7888 no . 2_667
F1 H3B 3.2608 no . 2_667
F1 H5 3.4674 no . 2_667
F1 H26 2.9928 no . 2_657
F2 H5 3.4434 no . 2_667
F2 H6 3.3351 no . 2_667
F2 H20 3.5878 no . 2_657
F2 H22A 3.2374 no . 2_657
F2 H22B 2.8172 no . 2_657
F2 H25B 3.1215 no . 1_655
F2 H26 3.5759 no . 2_657
F2 H27 3.1998 no . 1_655
F3 H23A 2.7088 no . 1_655
F3 H25B 3.0608 no . 1_655
F3 H27 3.0399 no . 1_655
F3 H29 2.9841 no . 2_667
F3 H30 3.1920 no . 2_667
F4 H13 2.7433 no . .
F4 H15A 3.1356 no . .
F4 H20 3.0916 no . 2_556
F4 H22A 3.1174 no . 2_556
F4 H23B 3.1745 no . 2_556
F5 H6 3.5270 no . 2_566
F5 H20 2.7877 no . 2_556
F5 H22A 2.6187 no . 2_556
F5 H25A 3.0104 no . 1_554
F5 H25B 2.8111 no . 1_554
F5 H27 2.7339 no . 1_554
F6 H1A 2.6454 no . 2_666
F6 H1B 3.1066 no . 2_666
F6 H3B 3.2913 no . 2_666
F6 H9B 3.4496 no . 2_666
F6 H25A 2.6961 no . 1_554
F6 H25B 3.5518 no . 1_554
F6 H27 3.3721 no . 1_554
O2 H4 3.0005 no . 2_667
O3 H2 2.9518 no . 2_667
O3 H4 1.8065 no . 2_667
O3 H10 1.8605 no . 2_667
O3 H14 2.9782 no . 2_667
O4 H17 2.9292 no . .
O4 H21 2.9009 no . .
O4 H29 3.1806 no . 2_667
O5 H18 3.3879 no . 2_556
O5 H19 2.9836 no . 2_556
O5 H28 3.1100 no . 2_567
O6 H9A 3.4011 no . 1_455
O6 H17 1.9345 no . 1_455
O6 H18 2.3439 no . 2_556
O6 H19 3.2468 no . 2_556
O6 H21 3.0518 no . 1_455
O6 H28 2.6108 no . 2_567
O6 H29 2.8192 no . 2_567
O7 H1A 3.5504 no . 2_667
O7 H1B 3.5674 no . 2_667
O7 H24 2.9549 no . .
O7 H26 2.8429 no . .
O8 H14 2.8882 no . 2_657
O8 H22B 2.5795 no . 2_657
O8 H24 3.0615 no . .
O8 H24 3.2572 no . 2_657
O8 H25A 2.9210 no . 2_657
O8 H26 3.3714 no . .
O8 H26 2.0338 no . 2_657
O9 H2 3.5359 no . .
O9 H14 3.5705 no . .
O9 H17 3.1637 no . .
O9 H21 2.0543 no . .
O9 H23A 3.3900 no . 1_655
O9 H23B 3.3085 no . 1_655
O9 H24 2.1031 no . .
O9 H26 3.2482 no . .
O10 H22A 2.6777 no . 1_655
O10 H22B 3.0657 no . 2_657
O10 H23A 2.8937 no . 1_655
O10 H23B 2.7533 no . 1_655
O10 H25A 3.1579 no . 2_657
O10 H25B 2.4697 no . 1_655
O10 H25B 3.5686 no . 2_657
O11 H6 2.7041 no . 2_566
O11 H8 3.5824 no . .
O11 H15A 3.2536 no . .
O11 H15B 3.0259 no . .
O11 H19 3.2821 no . 2_556
O11 H20 2.4693 no . 2_556
O12 H3A 2.4362 no . .
O12 H3A 2.9572 no . 2_666
O12 H3B 2.9032 no . 2_666
O12 H9B 2.7337 no . 2_666
O13 H6 3.0432 no . 2_566
O13 H7 2.3056 no . 2_566
O13 H9A 3.4127 no . 2_666
O13 H9B 2.3866 no . 2_666
O13 H11 3.3829 no . 2_666
O13 H27 2.8488 no . 1_554
O13 H28 3.3349 no . 1_554
O14 H2 1.8665 no . .
O14 H4 3.0477 no . .
O14 H13 2.7653 no . 2_656
O14 H16A 3.4704 no . .
O14 H16B 3.1195 no . .
O14 H18 3.5394 no . 2_656
O14 H23A 3.4571 no . 1_655
O14 H23B 3.1823 no . 1_655
O14 H29 3.5463 no . 2_667
O15 H10 3.0306 no . .
O15 H12 2.7556 no . 2_656
O15 H14 1.9271 no . .
O15 H16B 3.4034 no . .
O15 H22B 3.3524 no . .
N5 H1B 3.0597 no . 2_667
C1 H10 3.1679 no . 2_667
C2 H4 2.6953 no . 2_667
C2 H10 2.8339 no . 2_667
C5 H11 3.2083 no . 2_666
C6 H6 3.4514 no . 2_566
C6 H7 3.5803 no . 2_566
C7 H6 3.3362 no . 2_566
C7 H19 3.5284 no . 2_556
C7 H27 3.2550 no . 2_567
C7 H28 3.3707 no . 2_567
C8 H19 3.3581 no . 2_556
C8 H28 3.5160 no . 2_567
C11 H5 3.1710 no . 2_666
C11 H18 3.4001 no . 2_656
C12 H5 3.5626 no . 2_666
C12 H16A 2.8660 no . 2_656
C12 H18 3.3989 no . 2_656
C13 H16A 2.9624 no . 2_656
C16 H12 3.2696 no . 2_656
C17 H12 3.1649 no . 2_656
C18 H11 3.5289 no . 2_656
C18 H12 3.2118 no . 2_656
C20 H6 3.3889 no . 1_545
C20 H15A 3.4081 no . 2_556
C23 H17 2.9930 no . 1_455
C23 H21 3.3614 no . 1_455
C23 H29 3.2768 no . 2_567
C24 H17 2.7895 no . 1_455
C24 H18 2.9461 no . 2_556
C24 H19 3.4230 no . 2_556
C24 H28 2.9409 no . 2_567
C24 H29 3.1097 no . 2_567
C26 H1B 3.1423 no . 2_667
C27 H1B 3.2235 no . 2_667
C27 H7 3.5462 no . 2_567
C28 H1B 3.1833 no . 2_667
C28 H7 3.4757 no . 2_567
C28 H9A 2.8785 no . 2_667
C29 H1B 3.0771 no . 2_667
C29 H9A 2.9885 no . 2_667
C29 H23A 3.3865 no . 2_567
C30 H1B 3.0107 no . 2_667
C31 H22B 3.4926 no . 2_657
C31 H23A 3.5258 no . 1_655
C31 H25B 3.3604 no . 1_655
C31 H26 3.4280 no . 2_657
C32 H20 3.2207 no . 2_556
C32 H22A 3.4449 no . 2_556
C32 H25A 3.4183 no . 1_554
C32 H27 3.4098 no . 1_554
H1A F1 2.7888 no . 2_667
H1A F6 2.6454 no . 2_666
H1A O7 3.5504 no . 2_667
H1A H10 3.0134 no . 2_667
H1B F6 3.1066 no . 2_666
H1B O7 3.5674 no . 2_667
H1B N5 3.0597 no . 2_667
H1B C26 3.1423 no . 2_667
H1B C27 3.2235 no . 2_667
H1B C28 3.1833 no . 2_667
H1B C29 3.0771 no . 2_667
H1B C30 3.0107 no . 2_667
H1B H10 3.0512 no . 2_667
H1B H29 3.5771 no . 2_667
H1B H30 3.4842 no . 2_667
H2 O3 2.9518 no . 2_667
H2 O9 3.5359 no . .
H2 O14 1.8665 no . .
H2 H17 2.2099 no . .
H2 H21 2.1538 no . .
H2 H29 3.1534 no . 2_667
H3A S2 3.4162 no . .
H3A O12 2.4362 no . .
H3A O12 2.9572 no . 2_666
H3A H3A 3.2009 no . 2_666
H3A H11 3.5246 no . 2_666
H3B F1 3.2608 no . 2_667
H3B F6 3.2913 no . 2_666
H3B O12 2.9032 no . 2_666
H3B H11 3.4332 no . 2_666
H4 O2 3.0005 no . 2_667
H4 O3 1.8065 no . 2_667
H4 O14 3.0477 no . .
H4 C2 2.6953 no . 2_667
H4 H17 3.3738 no . .
H4 H21 3.0914 no . .
H4 H29 3.2770 no . 2_667
H4 H30 3.5782 no . 2_667
H5 F1 3.4674 no . 2_667
H5 F2 3.4434 no . 2_667
H5 C11 3.1710 no . 2_666
H5 C12 3.5626 no . 2_666
H5 H11 2.4216 no . 2_666
H5 H12 3.2198 no . 2_666
H6 S2 3.3406 no . 2_566
H6 F2 3.3351 no . 2_667
H6 F5 3.5270 no . 2_566
H6 O11 2.7041 no . 2_566
H6 O13 3.0432 no . 2_566
H6 C6 3.4514 no . 2_566
H6 C7 3.3362 no . 2_566
H6 C20 3.3889 no . 1_565
H6 H6 3.4145 no . 2_566
H6 H7 3.2078 no . 2_566
H6 H19 3.3437 no . 1_565
H6 H20 2.9050 no . 1_565
H7 S2 3.5116 no . 2_566
H7 O13 2.3056 no . 2_566
H7 C6 3.5803 no . 2_566
H7 C27 3.5462 no . 2_567
H7 C28 3.4757 no . 2_567
H7 H6 3.2078 no . 2_566
H7 H19 3.2379 no . 2_556
H7 H27 2.9548 no . 2_567
H7 H28 2.8061 no . 2_567
H8 O11 3.5824 no . .
H8 H19 2.9090 no . 2_556
H8 H28 3.0654 no . 2_567
H9A O6 3.4011 no . 1_655
H9A O13 3.4127 no . 2_666
H9A C28 2.8785 no . 2_667
H9A C29 2.9885 no . 2_667
H9A H17 3.4001 no . .
H9A H28 2.8610 no . 2_667
H9A H29 3.0467 no . 2_667
H9B S2 3.0122 no . 2_666
H9B F6 3.4496 no . 2_666
H9B O12 2.7337 no . 2_666
H9B O13 2.3866 no . 2_666
H9B H28 3.5596 no . 2_667
H10 O3 1.8605 no . 2_667
H10 O15 3.0306 no . .
H10 C1 3.1679 no . 2_667
H10 C2 2.8339 no . 2_667
H10 H1A 3.0134 no . 2_667
H10 H1B 3.0512 no . 2_667
H10 H24 3.1211 no . .
H10 H26 3.2159 no . .
H11 O13 3.3829 no . 2_666
H11 C5 3.2083 no . 2_666
H11 C18 3.5289 no . 2_656
H11 H3A 3.5246 no . 2_666
H11 H3B 3.4332 no . 2_666
H11 H5 2.4216 no . 2_666
H11 H18 3.2938 no . 2_656
H12 O15 2.7556 no . 2_656
H12 C16 3.2696 no . 2_656
H12 C17 3.1649 no . 2_656
H12 C18 3.2118 no . 2_656
H12 H5 3.2198 no . 2_666
H12 H16A 2.6970 no . 2_656
H12 H16B 3.4392 no . 2_656
H12 H18 3.2899 no . 2_656
H12 H24 2.8871 no . 2_656
H12 H26 3.3451 no . 2_656
H13 F4 2.7433 no . .
H13 O14 2.7653 no . 2_656
H13 H16A 2.8558 no . 2_656
H13 H17 3.1588 no . 2_656
H13 H21 2.7383 no . 2_656
H13 H24 3.4565 no . 2_656
H14 O3 2.9782 no . 2_667
H14 O8 2.8882 no . 2_657
H14 O9 3.5705 no . .
H14 O15 1.9271 no . .
H14 H24 2.2409 no . .
H14 H26 2.1314 no . .
H15A F4 3.1356 no . .
H15A O11 3.2536 no . .
H15A C20 3.4081 no . 2_556
H15A H20 3.1526 no . 2_556
H15B O11 3.0259 no . .
H15B H19 3.1892 no . 2_556
H16A O14 3.4704 no . .
H16A C12 2.8660 no . 2_656
H16A C13 2.9624 no . 2_656
H16A H12 2.6970 no . 2_656
H16A H13 2.8558 no . 2_656
H16B O14 3.1195 no . .
H16B O15 3.4034 no . .
H16B H12 3.4392 no . 2_656
H16B H21 3.3430 no . .
H16B H24 3.4760 no . .
H17 O4 2.9292 no . .
H17 O6 1.9345 no . 1_655
H17 O9 3.1637 no . .
H17 C23 2.9930 no . 1_655
H17 C24 2.7895 no . 1_655
H17 H2 2.2099 no . .
H17 H4 3.3738 no . .
H17 H9A 3.4001 no . .
H17 H13 3.1588 no . 2_656
H17 H18 3.0064 no . 2_656
H17 H23A 2.9426 no . 1_655
H17 H23B 2.7106 no . 1_655
H17 H29 3.1006 no . 2_667
H18 O5 3.3879 no . 2_556
H18 O6 2.3439 no . 2_556
H18 O14 3.5394 no . 2_656
H18 C11 3.4001 no . 2_656
H18 C12 3.3989 no . 2_656
H18 C24 2.9461 no . 2_556
H18 H11 3.2938 no . 2_656
H18 H12 3.2899 no . 2_656
H18 H17 3.0064 no . 2_656
H19 O5 2.9836 no . 2_556
H19 O6 3.2468 no . 2_556
H19 O11 3.2821 no . 2_556
H19 C7 3.5284 no . 2_556
H19 C8 3.3581 no . 2_556
H19 C24 3.4230 no . 2_556
H19 H6 3.3437 no . 1_545
H19 H7 3.2379 no . 2_556
H19 H8 2.9090 no . 2_556
H19 H15B 3.1892 no . 2_556
H20 S2 3.4522 no . 2_556
H20 F2 3.5878 no . 2_657
H20 F4 3.0916 no . 2_556
H20 F5 2.7877 no . 2_556
H20 O11 2.4693 no . 2_556
H20 C32 3.2207 no . 2_556
H20 H6 2.9050 no . 1_545
H20 H15A 3.1526 no . 2_556
H21 S1 3.3453 no . .
H21 O4 2.9009 no . .
H21 O6 3.0518 no . 1_655
H21 O9 2.0543 no . .
H21 C23 3.3614 no . 1_655
H21 H2 2.1538 no . .
H21 H4 3.0914 no . .
H21 H13 2.7383 no . 2_656
H21 H16B 3.3430 no . .
H21 H23A 3.1416 no . 1_655
H21 H23B 2.8788 no . 1_655
H21 H24 3.0808 no . .
H21 H29 3.5640 no . 2_667
H22A F2 3.2374 no . 2_657
H22A F4 3.1174 no . 2_556
H22A F5 2.6187 no . 2_556
H22A O10 2.6777 no . 1_455
H22A C32 3.4449 no . 2_556
H22B S1 3.1689 no . 2_657
H22B F2 2.8172 no . 2_657
H22B O8 2.5795 no . 2_657
H22B O10 3.0657 no . 2_657
H22B O15 3.3524 no . .
H22B C31 3.4926 no . 2_657
H22B H26 3.0446 no . .
H23A S1 3.4516 no . 1_455
H23A F3 2.7088 no . 1_455
H23A O9 3.3900 no . 1_455
H23A O10 2.8937 no . 1_455
H23A O14 3.4571 no . 1_455
H23A C29 3.3865 no . 2_567
H23A C31 3.5258 no . 1_455
H23A H17 2.9426 no . 1_455
H23A H21 3.1416 no . 1_455
H23A H29 2.5817 no . 2_567
H23B S1 3.5191 no . 1_455
H23B F4 3.1745 no . 2_556
H23B O9 3.3085 no . 1_455
H23B O10 2.7533 no . 1_455
H23B O14 3.1823 no . 1_455
H23B H17 2.7106 no . 1_455
H23B H21 2.8788 no . 1_455
H24 S1 3.0615 no . .
H24 O7 2.9549 no . .
H24 O8 3.0615 no . .
H24 O8 3.2572 no . 2_657
H24 O9 2.1031 no . .
H24 H10 3.1211 no . .
H24 H12 2.8871 no . 2_656
H24 H13 3.4565 no . 2_656
H24 H14 2.2409 no . .
H24 H16B 3.4760 no . .
H24 H21 3.0808 no . .
H25A S1 3.5438 no . 2_657
H25A F5 3.0104 no . 1_556
H25A F6 2.6961 no . 1_556
H25A O8 2.9210 no . 2_657
H25A O10 3.1579 no . 2_657
H25A C32 3.4183 no . 1_556
H25B S1 3.5076 no . 1_455
H25B F2 3.1215 no . 1_455
H25B F3 3.0608 no . 1_455
H25B F5 2.8111 no . 1_556
H25B F6 3.5518 no . 1_556
H25B O10 2.4697 no . 1_455
H25B O10 3.5686 no . 2_657
H25B C31 3.3604 no . 1_455
H26 S1 3.2564 no . 2_657
H26 F1 2.9928 no . 2_657
H26 F2 3.5759 no . 2_657
H26 O7 2.8429 no . .
H26 O8 3.3714 no . .
H26 O8 2.0338 no . 2_657
H26 O9 3.2482 no . .
H26 C31 3.4280 no . 2_657
H26 H10 3.2159 no . .
H26 H12 3.3451 no . 2_656
H26 H14 2.1314 no . .
H26 H22B 3.0446 no . .
H27 F2 3.1998 no . 1_455
H27 F3 3.0399 no . 1_455
H27 F5 2.7339 no . 1_556
H27 F6 3.3721 no . 1_556
H27 O13 2.8488 no . 1_556
H27 C7 3.2550 no . 2_567
H27 C32 3.4098 no . 1_556
H27 H7 2.9548 no . 2_567
H28 O5 3.1100 no . 2_567
H28 O6 2.6108 no . 2_567
H28 O13 3.3349 no . 1_556
H28 C7 3.3707 no . 2_567
H28 C8 3.5160 no . 2_567
H28 C24 2.9409 no . 2_567
H28 H7 2.8061 no . 2_567
H28 H8 3.0654 no . 2_567
H28 H9A 2.8610 no . 2_667
H28 H9B 3.5596 no . 2_667
H29 F3 2.9841 no . 2_667
H29 O4 3.1806 no . 2_667
H29 O6 2.8192 no . 2_567
H29 O14 3.5463 no . 2_667
H29 C23 3.2768 no . 2_567
H29 C24 3.1097 no . 2_567
H29 H1B 3.5771 no . 2_667
H29 H2 3.1534 no . 2_667
H29 H4 3.2770 no . 2_667
H29 H9A 3.0467 no . 2_667
H29 H17 3.1006 no . 2_667
H29 H21 3.5640 no . 2_667
H29 H23A 2.5817 no . 2_567
H30 F3 3.1920 no . 2_667
H30 H1B 3.4842 no . 2_667
H30 H4 3.5782 no . 2_667

#==============================================================================
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
O4 H2 O14 . . . 2.6545(16) 0.796 1.867 170.6 no
O4 H4 O3 . . 2_667 2.6402(19) 0.844 1.806 169.3 no
O7 H10 O3 . . 2_667 2.6312(14) 0.775 1.861 172.5 no
O7 H14 O15 . . . 2.6840(17) 0.758 1.927 176.5 no
O14 H17 O6 . . 1_655 2.7338(18) 0.802 1.934 174.2 no
O14 H21 O9 . . . 2.812(2) 0.765 2.054 170.8 no
O15 H24 O9 . . . 2.8501(18) 0.764 2.103 166.0 no
O15 H26 O8 . . 2_657 2.812(2) 0.848 2.034 152.3 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 978449'
