# Electronic Supplementary Material (ESI) for Green Chemistry.
# This journal is © The Royal Society of Chemistry 2022

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

data_tn20210623
_audit_block_doi                 10.5517/ccdc.csd.cc29jl6n
_database_code_depnum_ccdc_archive 'CCDC 2131101'
loop_
_audit_author_name
_audit_author_address
'Kenichiro Nagai'
;Kitasato University
Japan
;
_audit_update_record             
;
2021-12-22 deposited with the CCDC.	2022-08-16 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C23 H19 N3 O9 S'
_chemical_formula_moiety         'C23 H19 N3 O9 S'
_chemical_formula_weight         513.48
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   7.23789(13)
_cell_length_b                   12.2345(2)
_cell_length_c                   13.6811(3)
_cell_angle_alpha                72.142(5)
_cell_angle_beta                 82.584(6)
_cell_angle_gamma                80.322(6)
_cell_volume                     1132.82(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11544
_cell_measurement_theta_min      3.40
_cell_measurement_theta_max      68.19
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             532.00
_exptl_absorpt_coefficient_mu    1.821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.591
_exptl_absorpt_correction_T_max  0.833

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

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            12761
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_theta_max         68.186
_diffrn_reflns_theta_min         3.406
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_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             4072
_reflns_number_gt                3572
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0394
_refine_ls_wR_factor_ref         0.0963
_refine_ls_wR_factor_gt          0.0929
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4072
_refine_ls_number_parameters     326
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0385P)²+0.7575P] 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         0.45
_refine_diff_density_min         -0.33
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0006(2)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.3331 0.5567
;
International Tables for Crystallography
(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_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S26 S 0.17783(7) 0.64159(4) 0.93342(3) 0.02096(13) Uani 1 2 d . . .
O29 O -0.8357(2) 1.13054(14) 0.61594(14) 0.0435(4) Uani 1 2 d . . .
O30 O -0.6404(2) 1.25168(13) 0.59203(16) 0.0514(5) Uani 1 2 d . . .
O31 O 0.4804(3) 1.14464(14) 0.85287(15) 0.0525(5) Uani 1 2 d . . .
O32 O 0.7474(3) 1.03356(15) 0.87530(13) 0.0441(4) Uani 1 2 d . . .
O33 O 0.0959(2) 0.80873(12) 0.60429(11) 0.0289(3) Uani 1 2 d . . .
O34 O 0.2759(2) 0.54359(11) 1.00384(10) 0.0261(3) Uani 1 2 d . . .
O35 O -0.01897(19) 0.67410(12) 0.95623(10) 0.0265(3) Uani 1 2 d . . .
O36 O 0.38939(18) 0.60573(11) 0.77943(10) 0.0213(3) Uani 1 2 d . . .
O37 O -0.11266(19) 0.68373(11) 0.68044(10) 0.0232(3) Uani 1 2 d . . .
N1 N -0.6762(3) 1.15344(15) 0.60800(13) 0.0279(4) Uani 1 2 d . . .
N27 N 0.5771(3) 1.04978(16) 0.86940(13) 0.0346(5) Uani 1 2 d . . .
N28 N 0.1961(2) 0.63274(13) 0.81202(11) 0.0197(3) Uani 1 2 d . . .
C2 C -0.5193(3) 1.05823(17) 0.61776(14) 0.0223(4) Uani 1 2 d . . .
C3 C -0.3385(3) 1.08494(17) 0.60717(15) 0.0253(4) Uani 1 2 d . . .
C4 C -0.1912(3) 0.99542(17) 0.61390(15) 0.0247(4) Uani 1 2 d . . .
C5 C -0.2272(3) 0.88196(16) 0.63274(14) 0.0213(4) Uani 1 2 d . . .
C6 C -0.4115(3) 0.85769(17) 0.64401(14) 0.0220(4) Uani 1 2 d . . .
C7 C -0.5598(3) 0.94652(17) 0.63517(14) 0.0227(4) Uani 1 2 d . . .
C8 C 0.5967(3) 0.50993(17) 0.62772(15) 0.0233(4) Uani 1 2 d . . .
C9 C 0.5894(3) 0.44850(16) 0.73199(14) 0.0202(4) Uani 1 2 d . . .
C10 C 0.7210(3) 0.35194(17) 0.76686(15) 0.0240(4) Uani 1 2 d . . .
C11 C 0.8562(3) 0.31418(17) 0.69790(16) 0.0271(4) Uani 1 2 d . . .
C12 C 0.8617(3) 0.37478(17) 0.59418(15) 0.0249(4) Uani 1 2 d . . .
C13 C 0.7337(3) 0.47318(18) 0.55930(15) 0.0248(4) Uani 1 2 d . . .
C14 C 0.4344(3) 0.47886(16) 0.80841(15) 0.0221(4) Uani 1 2 d . . .
C15 C 0.2475(3) 0.43479(16) 0.80825(16) 0.0239(4) Uani 1 2 d . . .
C16 C 0.0981(3) 0.54217(16) 0.79653(15) 0.0209(4) Uani 1 2 d . . .
C17 C -0.0617(3) 0.79002(17) 0.63690(14) 0.0226(4) Uani 1 2 d . . .
C19 C 0.0329(3) 0.58617(16) 0.68902(15) 0.0232(4) Uani 1 2 d . . .
C20 C 0.2992(3) 0.76191(16) 0.91306(14) 0.0213(4) Uani 1 2 d . . .
C21 C 0.4919(3) 0.74466(17) 0.91873(14) 0.0241(4) Uani 1 2 d . . .
C22 C 0.5840(3) 0.83968(18) 0.90398(15) 0.0267(4) Uani 1 2 d . . .
C23 C 0.4795(3) 0.94805(18) 0.88444(14) 0.0265(5) Uani 1 2 d . . .
C24 C 0.2866(3) 0.96657(18) 0.87875(15) 0.0284(5) Uani 1 2 d . . .
C25 C 0.1948(3) 0.87150(17) 0.89305(15) 0.0257(4) Uani 1 2 d . . .
H3 H -0.31588 1.16236 0.59562 0.0304 Uiso 1 2 calc R . .
H4 H -0.06514 1.01129 0.60565 0.0296 Uiso 1 2 calc R . .
H6 H -0.43512 0.78009 0.65775 0.0265 Uiso 1 2 calc R . .
H7 H -0.686 0.93159 0.64085 0.0273 Uiso 1 2 calc R . .
H8 H 0.50823 0.57684 0.60343 0.0280 Uiso 1 2 calc R . .
H10 H 0.71889 0.31131 0.83826 0.0288 Uiso 1 2 calc R . .
H11 H 0.9443 0.24703 0.72196 0.0325 Uiso 1 2 calc R . .
H12 H 0.95332 0.34897 0.54686 0.0298 Uiso 1 2 calc R . .
H13 H 0.7396 0.51565 0.4883 0.0298 Uiso 1 2 calc R . .
H14 H 0.47857 0.44953 0.87933 0.0265 Uiso 1 2 calc R . .
H15A H 0.25119 0.40209 0.75008 0.0287 Uiso 1 2 calc R . .
H15B H 0.22082 0.37434 0.87352 0.0287 Uiso 1 2 calc R . .
H16 H -0.0108 0.52534 0.84922 0.0251 Uiso 1 2 calc R . .
H19A H 0.14069 0.60946 0.63863 0.0278 Uiso 1 2 calc R . .
H19B H -0.01542 0.52331 0.67267 0.0278 Uiso 1 2 calc R . .
H21 H 0.55999 0.66881 0.93252 0.0290 Uiso 1 2 calc R . .
H22 H 0.71629 0.83036 0.90727 0.0321 Uiso 1 2 calc R . .
H24 H 0.21892 1.04251 0.86539 0.0340 Uiso 1 2 calc R . .
H25 H 0.06269 0.88107 0.88924 0.0308 Uiso 1 2 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXS2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_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
S26 O34 1.4322(12) yes . .
S26 O35 1.4337(14) yes . .
S26 N28 1.6842(17) yes . .
S26 C20 1.771(2) yes . .
O29 N1 1.217(3) yes . .
O30 N1 1.220(3) yes . .
O31 N27 1.223(2) yes . .
O32 N27 1.224(3) yes . .
O33 C17 1.203(2) yes . .
O36 N28 1.428(2) yes . .
O36 C14 1.469(2) yes . .
O37 C17 1.346(2) yes . .
O37 C19 1.439(2) yes . .
N1 C2 1.471(3) yes . .
N27 C23 1.481(3) yes . .
N28 C16 1.491(3) yes . .
C2 C3 1.381(3) yes . .
C2 C7 1.388(3) yes . .
C3 C4 1.384(3) yes . .
C4 C5 1.395(3) yes . .
C5 C6 1.394(3) yes . .
C5 C17 1.493(3) yes . .
C6 C7 1.382(3) yes . .
C8 C9 1.392(2) yes . .
C8 C13 1.389(3) yes . .
C9 C10 1.387(2) yes . .
C9 C14 1.511(3) yes . .
C10 C11 1.392(3) yes . .
C11 C12 1.384(3) yes . .
C12 C13 1.387(3) yes . .
C14 C15 1.539(3) yes . .
C15 C16 1.536(3) yes . .
C16 C19 1.511(3) yes . .
C20 C21 1.384(3) yes . .
C20 C25 1.390(3) yes . .
C21 C22 1.385(3) yes . .
C22 C23 1.378(3) yes . .
C23 C24 1.385(3) yes . .
C24 C25 1.385(3) yes . .
C3 H3 0.950 no . .
C4 H4 0.950 no . .
C6 H6 0.950 no . .
C7 H7 0.950 no . .
C8 H8 0.950 no . .
C10 H10 0.950 no . .
C11 H11 0.950 no . .
C12 H12 0.950 no . .
C13 H13 0.950 no . .
C14 H14 1.000 no . .
C15 H15A 0.990 no . .
C15 H15B 0.990 no . .
C16 H16 1.000 no . .
C19 H19A 0.990 no . .
C19 H19B 0.990 no . .
C21 H21 0.950 no . .
C22 H22 0.950 no . .
C24 H24 0.950 no . .
C25 H25 0.950 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
O34 S26 O35 119.08(8) yes . . .
O34 S26 N28 113.79(8) yes . . .
O34 S26 C20 108.17(9) yes . . .
O35 S26 N28 104.82(8) yes . . .
O35 S26 C20 109.62(9) yes . . .
N28 S26 C20 99.60(9) yes . . .
N28 O36 C14 107.59(13) yes . . .
C17 O37 C19 117.27(15) yes . . .
O29 N1 O30 123.06(18) yes . . .
O29 N1 C2 118.42(18) yes . . .
O30 N1 C2 118.52(18) yes . . .
O31 N27 O32 124.5(2) yes . . .
O31 N27 C23 117.1(2) yes . . .
O32 N27 C23 118.32(18) yes . . .
S26 N28 O36 109.54(12) yes . . .
S26 N28 C16 115.62(11) yes . . .
O36 N28 C16 105.74(14) yes . . .
N1 C2 C3 118.17(18) yes . . .
N1 C2 C7 118.56(18) yes . . .
C3 C2 C7 123.26(18) yes . . .
C2 C3 C4 117.9(2) yes . . .
C3 C4 C5 120.2(2) yes . . .
C4 C5 C6 120.44(17) yes . . .
C4 C5 C17 117.40(18) yes . . .
C6 C5 C17 122.14(19) yes . . .
C5 C6 C7 119.98(19) yes . . .
C2 C7 C6 118.14(19) yes . . .
C9 C8 C13 119.87(17) yes . . .
C8 C9 C10 119.57(18) yes . . .
C8 C9 C14 122.10(16) yes . . .
C10 C9 C14 118.21(15) yes . . .
C9 C10 C11 120.43(17) yes . . .
C10 C11 C12 119.79(17) yes . . .
C11 C12 C13 120.02(19) yes . . .
C8 C13 C12 120.29(17) yes . . .
O36 C14 C9 107.85(14) yes . . .
O36 C14 C15 104.98(14) yes . . .
C9 C14 C15 114.83(19) yes . . .
C14 C15 C16 104.91(16) yes . . .
N28 C16 C15 105.10(16) yes . . .
N28 C16 C19 107.72(14) yes . . .
C15 C16 C19 111.40(18) yes . . .
O33 C17 O37 124.60(17) yes . . .
O33 C17 C5 124.28(18) yes . . .
O37 C17 C5 111.11(17) yes . . .
O37 C19 C16 110.77(17) yes . . .
S26 C20 C21 119.81(14) yes . . .
S26 C20 C25 118.02(16) yes . . .
C21 C20 C25 122.2(2) yes . . .
C20 C21 C22 119.00(18) yes . . .
C21 C22 C23 118.5(2) yes . . .
N27 C23 C22 118.7(2) yes . . .
N27 C23 C24 118.18(18) yes . . .
C22 C23 C24 123.1(2) yes . . .
C23 C24 C25 118.29(19) yes . . .
C20 C25 C24 118.9(2) yes . . .
C2 C3 H3 121.036 no . . .
C4 C3 H3 121.035 no . . .
C3 C4 H4 119.886 no . . .
C5 C4 H4 119.883 no . . .
C5 C6 H6 120.009 no . . .
C7 C6 H6 120.014 no . . .
C2 C7 H7 120.925 no . . .
C6 C7 H7 120.934 no . . .
C9 C8 H8 120.059 no . . .
C13 C8 H8 120.072 no . . .
C9 C10 H10 119.793 no . . .
C11 C10 H10 119.779 no . . .
C10 C11 H11 120.110 no . . .
C12 C11 H11 120.103 no . . .
C11 C12 H12 119.994 no . . .
C13 C12 H12 119.991 no . . .
C8 C13 H13 119.851 no . . .
C12 C13 H13 119.858 no . . .
O36 C14 H14 109.667 no . . .
C9 C14 H14 109.667 no . . .
C15 C14 H14 109.668 no . . .
C14 C15 H15A 110.764 no . . .
C14 C15 H15B 110.770 no . . .
C16 C15 H15A 110.763 no . . .
C16 C15 H15B 110.768 no . . .
H15A C15 H15B 108.842 no . . .
N28 C16 H16 110.820 no . . .
C15 C16 H16 110.807 no . . .
C19 C16 H16 110.814 no . . .
O37 C19 H19A 109.489 no . . .
O37 C19 H19B 109.480 no . . .
C16 C19 H19A 109.494 no . . .
C16 C19 H19B 109.496 no . . .
H19A C19 H19B 108.058 no . . .
C20 C21 H21 120.508 no . . .
C22 C21 H21 120.496 no . . .
C21 C22 H22 120.759 no . . .
C23 C22 H22 120.756 no . . .
C23 C24 H24 120.859 no . . .
C25 C24 H24 120.856 no . . .
C20 C25 H25 120.535 no . . .
C24 C25 H25 120.537 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
O34 S26 N28 O36 -50.86(13) no . . . .
O34 S26 N28 C16 68.45(12) no . . . .
O34 S26 C20 C21 30.49(16) no . . . .
O34 S26 C20 C25 -148.66(12) no . . . .
O35 S26 N28 O36 177.37(9) no . . . .
O35 S26 N28 C16 -63.32(11) no . . . .
O35 S26 C20 C21 161.80(12) no . . . .
O35 S26 C20 C25 -17.35(16) no . . . .
N28 S26 C20 C21 -88.59(14) no . . . .
N28 S26 C20 C25 92.26(13) no . . . .
C20 S26 N28 O36 63.98(11) no . . . .
C20 S26 N28 C16 -176.71(10) no . . . .
N28 O36 C14 C9 150.94(13) no . . . .
N28 O36 C14 C15 28.06(17) no . . . .
C14 O36 N28 S26 89.39(15) no . . . .
C14 O36 N28 C16 -35.84(15) no . . . .
C17 O37 C19 C16 99.65(17) no . . . .
C19 O37 C17 O33 0.5(3) no . . . .
C19 O37 C17 C5 179.62(15) no . . . .
O29 N1 C2 C3 179.06(17) no . . . .
O29 N1 C2 C7 0.3(3) no . . . .
O30 N1 C2 C3 -0.7(3) no . . . .
O30 N1 C2 C7 -179.53(18) no . . . .
O31 N27 C23 C22 -179.53(17) no . . . .
O31 N27 C23 C24 0.1(3) no . . . .
O32 N27 C23 C22 -0.3(3) no . . . .
O32 N27 C23 C24 179.36(16) no . . . .
S26 N28 C16 C15 -92.89(13) no . . . .
S26 N28 C16 C19 148.23(10) no . . . .
O36 N28 C16 C15 28.48(15) no . . . .
O36 N28 C16 C19 -90.39(13) no . . . .
N1 C2 C3 C4 -178.44(15) no . . . .
N1 C2 C7 C6 179.86(15) no . . . .
C3 C2 C7 C6 1.1(3) no . . . .
C7 C2 C3 C4 0.3(3) no . . . .
C2 C3 C4 C5 -1.2(3) no . . . .
C3 C4 C5 C6 0.6(3) no . . . .
C3 C4 C5 C17 178.78(16) no . . . .
C4 C5 C6 C7 0.9(3) no . . . .
C4 C5 C17 O33 -16.5(3) no . . . .
C4 C5 C17 O37 164.43(17) no . . . .
C6 C5 C17 O33 161.64(19) no . . . .
C6 C5 C17 O37 -17.4(3) no . . . .
C17 C5 C6 C7 -177.22(15) no . . . .
C5 C6 C7 C2 -1.7(3) no . . . .
C9 C8 C13 C12 0.8(3) no . . . .
C13 C8 C9 C10 1.0(3) no . . . .
C13 C8 C9 C14 -175.07(19) no . . . .
C8 C9 C10 C11 -2.0(3) no . . . .
C8 C9 C14 O36 -37.6(3) no . . . .
C8 C9 C14 C15 79.1(2) no . . . .
C10 C9 C14 O36 146.34(19) no . . . .
C10 C9 C14 C15 -97.0(2) no . . . .
C14 C9 C10 C11 174.16(18) no . . . .
C9 C10 C11 C12 1.4(3) no . . . .
C10 C11 C12 C13 0.4(3) no . . . .
C11 C12 C13 C8 -1.4(3) no . . . .
O36 C14 C15 C16 -9.53(18) no . . . .
C9 C14 C15 C16 -127.78(14) no . . . .
C14 C15 C16 N28 -11.06(18) no . . . .
C14 C15 C16 C19 105.32(17) no . . . .
N28 C16 C19 O37 -67.69(18) no . . . .
C15 C16 C19 O37 177.55(14) no . . . .
S26 C20 C21 C22 -179.12(12) no . . . .
S26 C20 C25 C24 178.84(12) no . . . .
C21 C20 C25 C24 -0.3(3) no . . . .
C25 C20 C21 C22 -0.0(3) no . . . .
C20 C21 C22 C23 0.2(3) no . . . .
C21 C22 C23 N27 179.55(16) no . . . .
C21 C22 C23 C24 -0.1(3) no . . . .
N27 C23 C24 C25 -179.84(15) no . . . .
C22 C23 C24 C25 -0.2(3) no . . . .
C23 C24 C25 C20 0.4(3) 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
S26 C14 3.219(2) no . .
S26 C15 3.405(2) no . .
O29 C3 3.540(3) no . .
O29 C7 2.718(2) no . .
O30 C3 2.709(2) no . .
O30 C7 3.554(3) no . .
O31 C22 3.545(3) no . .
O31 C24 2.695(3) no . .
O32 C22 2.726(3) no . .
O32 C24 3.557(3) no . .
O33 O36 3.5088(18) no . .
O33 N28 3.0811(19) no . .
O33 C4 2.841(2) no . .
O33 C16 3.505(2) no . .
O33 C19 2.704(2) no . .
O34 O36 2.9676(18) no . .
O34 C14 3.049(3) no . .
O34 C15 3.375(3) no . .
O34 C16 3.268(3) no . .
O34 C21 2.986(3) no . .
O35 C16 3.053(3) no . .
O35 C25 2.933(3) no . .
O36 C8 2.834(3) no . .
O36 C19 3.075(3) no . .
O36 C20 2.972(3) no . .
O36 C21 3.138(3) no . .
O37 N28 2.916(2) no . .
O37 C6 2.745(2) no . .
N28 C9 3.596(2) no . .
N28 C17 3.169(2) no . .
N28 C21 3.407(3) no . .
N28 C25 3.426(3) no . .
C2 C5 2.733(3) no . .
C3 C6 2.798(3) no . .
C4 C7 2.791(3) no . .
C8 C11 2.780(3) no . .
C8 C15 3.334(3) no . .
C9 C12 2.782(3) no . .
C10 C13 2.769(3) no . .
C10 C15 3.432(3) no . .
C14 C19 3.386(3) no . .
C16 C17 3.273(2) no . .
C20 C23 2.714(3) no . .
C21 C24 2.797(3) no . .
C22 C25 2.795(3) no . .
O29 O33 3.578(2) no . 2_476
O29 C4 3.291(3) no . 1_455
O29 C5 3.421(3) no . 2_476
O29 C11 3.239(3) no . 1_365
O29 C12 3.352(2) no . 1_365
O29 C17 3.438(3) no . 2_476
O30 O31 3.573(3) no . 1_455
O30 C8 3.512(2) no . 2_576
O30 C13 3.376(2) no . 2_576
O31 O30 3.573(3) no . 1_655
O31 C10 3.158(3) no . 1_565
O31 C15 3.569(2) no . 1_565
O31 C22 3.359(3) no . 2_677
O31 C23 3.456(3) no . 2_677
O32 C23 3.534(3) no . 2_677
O32 C24 3.342(3) no . 2_677
O32 C25 3.497(3) no . 1_655
O33 O29 3.578(2) no . 2_476
O33 C3 3.208(2) no . 2_576
O33 C4 3.281(2) no . 2_576
O33 C7 3.369(3) no . 1_655
O34 O34 3.239(2) no . 2_667
O34 O35 3.370(2) no . 2_567
O34 C14 3.440(3) no . 2_667
O34 C21 3.544(2) no . 2_667
O35 O34 3.370(2) no . 2_567
O35 C15 3.409(2) no . 2_567
O35 C21 3.565(2) no . 1_455
O35 C22 3.249(2) no . 1_455
O36 C6 3.509(2) no . 1_655
O37 C8 3.508(3) no . 1_455
N1 C6 3.464(3) no . 2_476
N27 N27 3.501(2) no . 2_677
N27 C2 3.568(3) no . 1_655
N27 C3 3.465(3) no . 1_655
N27 C23 3.347(3) no . 2_677
C2 N27 3.568(3) no . 1_455
C2 C6 3.488(3) no . 2_476
C2 C7 3.451(3) no . 2_476
C2 C23 3.480(3) no . 1_455
C2 C24 3.572(3) no . 1_455
C3 O33 3.208(2) no . 2_576
C3 N27 3.465(3) no . 1_455
C4 O29 3.291(3) no . 1_655
C4 O33 3.281(2) no . 2_576
C5 O29 3.421(3) no . 2_476
C6 O36 3.509(2) no . 1_455
C6 N1 3.464(3) no . 2_476
C6 C2 3.488(3) no . 2_476
C6 C22 3.492(3) no . 1_455
C7 O33 3.369(3) no . 1_455
C7 C2 3.451(3) no . 2_476
C7 C7 3.568(2) no . 2_476
C7 C23 3.464(3) no . 1_455
C7 C24 3.443(3) no . 1_455
C8 O30 3.512(2) no . 2_576
C8 O37 3.508(3) no . 1_655
C10 O31 3.158(3) no . 1_545
C11 O29 3.239(3) no . 1_745
C12 O29 3.352(2) no . 1_745
C13 O30 3.376(2) no . 2_576
C14 O34 3.440(3) no . 2_667
C15 O31 3.569(2) no . 1_545
C15 O35 3.409(2) no . 2_567
C17 O29 3.438(3) no . 2_476
C21 O34 3.544(2) no . 2_667
C21 O35 3.565(2) no . 1_655
C22 O31 3.359(3) no . 2_677
C22 O35 3.249(2) no . 1_655
C22 C6 3.492(3) no . 1_655
C23 O31 3.456(3) no . 2_677
C23 O32 3.534(3) no . 2_677
C23 N27 3.347(3) no . 2_677
C23 C2 3.480(3) no . 1_655
C23 C7 3.464(3) no . 1_655
C24 O32 3.342(3) no . 2_677
C24 C2 3.572(3) no . 1_655
C24 C7 3.443(3) no . 1_655
C25 O32 3.497(3) no . 1_455
S26 H14 3.1206 no . .
S26 H15B 3.5630 no . .
S26 H16 2.6977 no . .
S26 H21 2.8391 no . .
S26 H25 2.8049 no . .
O29 H7 2.4320 no . .
O30 H3 2.4184 no . .
O31 H24 2.3983 no . .
O32 H22 2.4327 no . .
O33 H4 2.5597 no . .
O33 H19A 2.3110 no . .
O33 H19B 3.5308 no . .
O34 H14 2.5235 no . .
O34 H15B 3.2172 no . .
O34 H16 3.2261 no . .
O34 H21 2.6745 no . .
O35 H16 2.6523 no . .
O35 H25 2.5576 no . .
O36 H8 2.5589 no . .
O36 H15A 2.9873 no . .
O36 H15B 3.1114 no . .
O36 H16 3.1523 no . .
O36 H19A 2.7868 no . .
O36 H21 2.9131 no . .
O37 H6 2.4435 no . .
O37 H16 2.6164 no . .
N1 H3 2.6101 no . .
N1 H7 2.6234 no . .
N27 H22 2.6195 no . .
N27 H24 2.6173 no . .
N28 H8 3.5676 no . .
N28 H14 2.7804 no . .
N28 H15A 3.1371 no . .
N28 H15B 2.9920 no . .
N28 H19A 2.5628 no . .
N28 H19B 3.2833 no . .
N28 H21 3.4360 no . .
N28 H25 3.4638 no . .
C2 H4 3.2321 no . .
C2 H6 3.2400 no . .
C3 H7 3.2888 no . .
C4 H6 3.2769 no . .
C5 H3 3.2732 no . .
C5 H7 3.2674 no . .
C6 H4 3.2760 no . .
C7 H3 3.2907 no . .
C8 H10 3.2598 no . .
C8 H12 3.2641 no . .
C8 H14 3.3195 no . .
C8 H15A 3.0775 no . .
C8 H19A 3.3214 no . .
C9 H11 3.2683 no . .
C9 H13 3.2646 no . .
C9 H15A 2.5688 no . .
C9 H15B 3.1765 no . .
C10 H8 3.2608 no . .
C10 H12 3.2601 no . .
C10 H14 2.5685 no . .
C10 H15A 3.3772 no . .
C11 H13 3.2559 no . .
C12 H8 3.2642 no . .
C12 H10 3.2575 no . .
C13 H11 3.2578 no . .
C14 H8 2.7117 no . .
C14 H10 2.6253 no . .
C14 H16 3.1834 no . .
C14 H19A 3.2132 no . .
C14 H21 3.5550 no . .
C15 H8 3.3445 no . .
C15 H10 3.5131 no . .
C15 H19A 2.7231 no . .
C15 H19B 2.6869 no . .
C16 H14 3.0200 no . .
C17 H4 2.6043 no . .
C17 H6 2.7002 no . .
C17 H19A 2.4321 no . .
C17 H19B 3.1136 no . .
C19 H8 3.4826 no . .
C19 H15A 2.5012 no . .
C19 H15B 3.2598 no . .
C20 H22 3.2512 no . .
C20 H24 3.2561 no . .
C21 H25 3.2812 no . .
C22 H24 3.2821 no . .
C23 H21 3.2396 no . .
C23 H25 3.2439 no . .
C24 H22 3.2824 no . .
C25 H21 3.2818 no . .
H3 H4 2.3472 no . .
H6 H7 2.3452 no . .
H8 H13 2.3381 no . .
H8 H15A 3.1306 no . .
H8 H19A 2.6264 no . .
H10 H11 2.3405 no . .
H10 H14 2.3542 no . .
H10 H15B 3.5592 no . .
H11 H12 2.3352 no . .
H12 H13 2.3346 no . .
H14 H15A 2.8061 no . .
H14 H15B 2.2345 no . .
H14 H16 3.5515 no . .
H14 H21 3.1486 no . .
H15A H16 2.7089 no . .
H15A H19A 2.5809 no . .
H15A H19B 2.3763 no . .
H15B H16 2.2494 no . .
H15B H19B 3.2999 no . .
H16 H19A 2.8823 no . .
H16 H19B 2.4277 no . .
H21 H22 2.3533 no . .
H24 H25 2.3552 no . .
S26 H10 3.5355 no . 2_667
S26 H14 3.5988 no . 2_667
S26 H16 3.2639 no . 2_567
O29 H3 3.4693 no . 1_455
O29 H4 2.4305 no . 1_455
O29 H11 2.5650 no . 1_365
O29 H12 2.7961 no . 1_365
O29 H24 3.3036 no . 1_455
O30 H6 3.5197 no . 2_476
O30 H8 3.0070 no . 2_576
O30 H11 3.2883 no . 1_365
O30 H12 3.0472 no . 1_365
O30 H13 2.7247 no . 2_576
O30 H15A 3.1929 no . 1_465
O31 H3 3.5928 no . 1_655
O31 H10 2.8324 no . 1_565
O31 H15A 3.2832 no . 1_565
O31 H15B 3.1752 no . 1_565
O31 H22 3.4859 no . 2_677
O32 H10 3.2530 no . 1_565
O32 H11 3.2207 no . 1_565
O32 H24 3.4170 no . 1_655
O32 H24 3.4108 no . 2_677
O32 H25 2.6810 no . 1_655
O33 H3 2.9346 no . 2_576
O33 H4 3.0445 no . 2_576
O33 H6 3.5018 no . 1_655
O33 H7 2.5424 no . 1_655
O33 H12 3.3157 no . 2_666
O34 H10 3.1962 no . 2_667
O34 H14 2.5666 no . 2_667
O34 H16 2.6347 no . 2_567
O34 H21 2.6007 no . 2_667
O35 H15B 2.5450 no . 2_567
O35 H16 3.0121 no . 2_567
O35 H21 3.1194 no . 1_455
O35 H22 2.4677 no . 1_455
O36 H6 2.6688 no . 1_655
O37 H12 3.2928 no . 2_666
N1 H4 3.5572 no . 1_455
N1 H6 3.4900 no . 2_476
N1 H11 3.1966 no . 1_365
N1 H12 3.2875 no . 1_365
N1 H24 3.3976 no . 1_455
N27 H10 3.4099 no . 1_565
N28 H6 3.5578 no . 1_655
C3 H7 3.4409 no . 2_476
C4 H4 3.3366 no . 2_576
C4 H7 3.5154 no . 2_476
C5 H22 3.5928 no . 1_455
C8 H6 3.4204 no . 1_655
C8 H13 3.1781 no . 2_666
C8 H19B 2.9914 no . 1_655
C9 H19B 3.0830 no . 1_655
C10 H16 3.5992 no . 1_655
C10 H19B 2.9580 no . 1_655
C11 H3 3.1273 no . 1_645
C11 H15A 3.4457 no . 1_655
C11 H19B 2.7757 no . 1_655
C12 H3 3.0810 no . 1_645
C12 H13 3.3059 no . 2_766
C12 H19A 3.1335 no . 2_666
C12 H19B 2.6893 no . 1_655
C12 H19B 3.5702 no . 2_666
C13 H8 3.2555 no . 2_666
C13 H12 3.2935 no . 2_766
C13 H13 3.5412 no . 2_666
C13 H19A 3.1490 no . 2_666
C13 H19B 2.7866 no . 1_655
C13 H19B 3.5366 no . 2_666
C14 H21 3.4516 no . 2_667
C17 H4 3.5749 no . 2_576
C17 H7 3.4751 no . 1_655
C17 H12 3.3899 no . 2_666
C19 H12 3.0703 no . 2_666
C19 H13 3.2063 no . 2_666
C20 H10 3.2327 no . 2_667
C20 H14 3.5527 no . 2_667
C21 H6 3.4433 no . 1_655
C21 H10 3.3905 no . 2_667
C21 H14 3.0462 no . 2_667
C21 H15B 3.5343 no . 2_667
C22 H25 3.5561 no . 1_655
C24 H7 3.3874 no . 1_655
C25 H7 3.3285 no . 1_655
C25 H22 3.5552 no . 1_455
H3 O29 3.4693 no . 1_655
H3 O31 3.5928 no . 1_455
H3 O33 2.9346 no . 2_576
H3 C11 3.1273 no . 1_465
H3 C12 3.0810 no . 1_465
H3 H11 3.1939 no . 1_465
H3 H12 3.1113 no . 1_465
H4 O29 2.4305 no . 1_655
H4 O33 3.0445 no . 2_576
H4 N1 3.5572 no . 1_655
H4 C4 3.3366 no . 2_576
H4 C17 3.5749 no . 2_576
H4 H4 3.0035 no . 2_576
H4 H7 2.8048 no . 1_655
H6 O30 3.5197 no . 2_476
H6 O33 3.5018 no . 1_455
H6 O36 2.6688 no . 1_455
H6 N1 3.4900 no . 2_476
H6 N28 3.5578 no . 1_455
H6 C8 3.4204 no . 1_455
H6 C21 3.4433 no . 1_455
H6 H8 2.9084 no . 1_455
H6 H21 3.5818 no . 1_455
H7 O33 2.5424 no . 1_455
H7 C3 3.4409 no . 2_476
H7 C4 3.5154 no . 2_476
H7 C17 3.4751 no . 1_455
H7 C24 3.3874 no . 1_455
H7 C25 3.3285 no . 1_455
H7 H4 2.8048 no . 1_455
H7 H25 3.5683 no . 1_455
H8 O30 3.0070 no . 2_576
H8 C13 3.2555 no . 2_666
H8 H6 2.9084 no . 1_655
H8 H13 2.8649 no . 2_666
H8 H19B 3.5940 no . 1_655
H10 S26 3.5355 no . 2_667
H10 O31 2.8324 no . 1_545
H10 O32 3.2530 no . 1_545
H10 O34 3.1962 no . 2_667
H10 N27 3.4099 no . 1_545
H10 C20 3.2327 no . 2_667
H10 C21 3.3905 no . 2_667
H10 H16 3.5702 no . 1_655
H10 H19B 3.5364 no . 1_655
H10 H21 3.5548 no . 2_667
H11 O29 2.5650 no . 1_745
H11 O30 3.2883 no . 1_745
H11 O32 3.2207 no . 1_545
H11 N1 3.1966 no . 1_745
H11 H3 3.1939 no . 1_645
H11 H15A 3.2811 no . 1_655
H11 H19B 3.2936 no . 1_655
H11 H24 3.2227 no . 1_645
H12 O29 2.7961 no . 1_745
H12 O30 3.0472 no . 1_745
H12 O33 3.3157 no . 2_666
H12 O37 3.2928 no . 2_666
H12 N1 3.2875 no . 1_745
H12 C13 3.2935 no . 2_766
H12 C17 3.3899 no . 2_666
H12 C19 3.0703 no . 2_666
H12 H3 3.1113 no . 1_645
H12 H13 2.8962 no . 2_766
H12 H19A 2.5883 no . 2_666
H12 H19B 3.1745 no . 1_655
H12 H19B 2.9451 no . 2_666
H13 O30 2.7247 no . 2_576
H13 C8 3.1781 no . 2_666
H13 C12 3.3059 no . 2_766
H13 C13 3.5412 no . 2_666
H13 C19 3.2063 no . 2_666
H13 H8 2.8649 no . 2_666
H13 H12 2.8962 no . 2_766
H13 H13 3.5162 no . 2_666
H13 H15A 3.0995 no . 2_666
H13 H19A 2.6278 no . 2_666
H13 H19B 3.2971 no . 1_655
H13 H19B 2.8725 no . 2_666
H14 S26 3.5988 no . 2_667
H14 O34 2.5666 no . 2_667
H14 C20 3.5527 no . 2_667
H14 C21 3.0462 no . 2_667
H14 H21 2.5426 no . 2_667
H15A O30 3.1929 no . 1_645
H15A O31 3.2832 no . 1_545
H15A C11 3.4457 no . 1_455
H15A H11 3.2811 no . 1_455
H15A H13 3.0995 no . 2_666
H15B O31 3.1752 no . 1_545
H15B O35 2.5450 no . 2_567
H15B C21 3.5343 no . 2_667
H15B H21 3.1278 no . 2_667
H15B H22 3.2918 no . 2_667
H16 S26 3.2639 no . 2_567
H16 O34 2.6347 no . 2_567
H16 O35 3.0121 no . 2_567
H16 C10 3.5992 no . 1_455
H16 H10 3.5702 no . 1_455
H16 H21 3.5370 no . 1_455
H19A C12 3.1335 no . 2_666
H19A C13 3.1490 no . 2_666
H19A H12 2.5883 no . 2_666
H19A H13 2.6278 no . 2_666
H19B C8 2.9914 no . 1_455
H19B C9 3.0830 no . 1_455
H19B C10 2.9580 no . 1_455
H19B C11 2.7757 no . 1_455
H19B C12 2.6893 no . 1_455
H19B C12 3.5702 no . 2_666
H19B C13 2.7866 no . 1_455
H19B C13 3.5366 no . 2_666
H19B H8 3.5940 no . 1_455
H19B H10 3.5364 no . 1_455
H19B H11 3.2936 no . 1_455
H19B H12 3.1745 no . 1_455
H19B H12 2.9451 no . 2_666
H19B H13 3.2971 no . 1_455
H19B H13 2.8725 no . 2_666
H21 O34 2.6007 no . 2_667
H21 O35 3.1194 no . 1_655
H21 C14 3.4516 no . 2_667
H21 H6 3.5818 no . 1_655
H21 H10 3.5548 no . 2_667
H21 H14 2.5426 no . 2_667
H21 H15B 3.1278 no . 2_667
H21 H16 3.5370 no . 1_655
H22 O31 3.4859 no . 2_677
H22 O35 2.4677 no . 1_655
H22 C5 3.5928 no . 1_655
H22 C25 3.5552 no . 1_655
H22 H15B 3.2918 no . 2_667
H22 H25 2.6460 no . 1_655
H24 O29 3.3036 no . 1_655
H24 O32 3.4170 no . 1_455
H24 O32 3.4108 no . 2_677
H24 N1 3.3976 no . 1_655
H24 H11 3.2227 no . 1_465
H25 O32 2.6810 no . 1_455
H25 C22 3.5561 no . 1_455
H25 H7 3.5683 no . 1_655
H25 H22 2.6460 no . 1_455

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

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

data_hirano20200811
_database_code_depnum_ccdc_archive 'CCDC 2132840'
loop_
_audit_author_name
_audit_author_address
'Daisuke Yamamoto'
;Kitasato University
Japan
;
_audit_update_record             
;
2022-01-06 deposited with the CCDC.	2022-08-16 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C23 H19 N3 O9 S'
_chemical_formula_moiety         'C23 H19 N3 O9 S'
_chemical_formula_weight         513.48
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   15.7934(3)
_cell_length_b                   6.97062(13)
_cell_length_c                   20.9252(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 106.862(8)
_cell_angle_gamma                90.0000
_cell_volume                     2204.60(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21534
_cell_measurement_theta_min      3.11
_cell_measurement_theta_max      68.21
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1064.00
_exptl_absorpt_coefficient_mu    1.872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.515
_exptl_absorpt_correction_T_max  0.688

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

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            24080
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_theta_max         68.209
_diffrn_reflns_theta_min         4.416
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       25
_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             4006
_reflns_number_gt                3640
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0340
_refine_ls_wR_factor_ref         0.0852
_refine_ls_wR_factor_gt          0.0828
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4006
_refine_ls_number_parameters     326
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0376P)²+1.5675P] 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          0.000
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.41
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00012(8)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.3331 0.5567
;
International Tables for Crystallography
(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_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.37786(3) 0.12812(6) 0.18104(2) 0.02016(12) Uani 1 4 d . . .
O1 O 0.14386(7) 0.25529(17) 0.07574(5) 0.0215(3) Uani 1 4 d . . .
O2 O 0.25789(8) 0.12669(18) 0.45842(6) 0.0276(3) Uani 1 4 d . . .
O3 O 0.30843(8) -0.20081(17) 0.14985(5) 0.0215(3) Uani 1 4 d . . .
O4 O 0.39998(8) 0.11888(19) 0.50212(6) 0.0297(3) Uani 1 4 d . . .
O5 O 0.08417(8) 1.1052(2) 0.22162(7) 0.0380(3) Uani 1 4 d . . .
O6 O 0.35814(9) 0.32006(18) 0.15736(6) 0.0296(3) Uani 1 4 d . . .
O7 O -0.00157(8) 0.18883(19) 0.05146(7) 0.0319(3) Uani 1 4 d . . .
O26 O 0.46004(8) 0.0426(2) 0.18121(6) 0.0295(3) Uani 1 4 d . . .
O29 O -0.05490(8) 1.0460(2) 0.19981(7) 0.0358(3) Uani 1 4 d . . .
N27 N 0.33365(9) 0.1206(2) 0.45382(7) 0.0219(3) Uani 1 4 d . . .
N28 N 0.01939(9) 1.0038(2) 0.19818(7) 0.0241(3) Uani 1 4 d . . .
N31 N 0.28886(8) -0.00063(19) 0.13878(6) 0.0176(3) Uani 1 4 d . . .
C3 C 0.05247(11) 0.4822(3) 0.10664(8) 0.0204(3) Uani 1 4 d . . .
C4 C 0.34559(11) 0.1164(2) 0.38642(8) 0.0188(3) Uani 1 4 d . . .
C5 C 0.42820(11) 0.0758(3) 0.37995(8) 0.0208(3) Uani 1 4 d . . .
C6 C 0.38607(11) -0.1227(3) -0.02917(9) 0.0238(4) Uani 1 4 d . . .
C7 C 0.36631(10) 0.1132(2) 0.26235(8) 0.0184(3) Uani 1 4 d . . .
C8 C 0.28362(11) 0.1557(3) 0.26983(8) 0.0215(4) Uani 1 4 d . . .
C9 C 0.29817(11) -0.1456(2) -0.02954(8) 0.0190(3) Uani 1 4 d . . .
C11 C 0.11626(10) 0.7566(3) 0.17307(8) 0.0205(3) Uani 1 4 d . . .
C12 C 0.03137(11) 0.8224(2) 0.16564(8) 0.0194(3) Uani 1 4 d . . .
C13 C -0.04317(11) 0.7257(3) 0.12902(8) 0.0221(4) Uani 1 4 d . . .
C14 C 0.27260(11) 0.1536(3) 0.33274(8) 0.0224(4) Uani 1 4 d . . .
C15 C 0.34350(12) -0.1176(3) -0.14915(9) 0.0249(4) Uani 1 4 d . . .
C16 C 0.43875(10) 0.0719(2) 0.31629(8) 0.0197(3) Uani 1 4 d . . .
C17 C 0.06022(11) 0.2939(3) 0.07489(8) 0.0220(4) Uani 1 4 d . . .
C18 C 0.40815(12) -0.1099(3) -0.08851(9) 0.0261(4) Uani 1 4 d . . .
C19 C 0.27057(11) -0.1633(2) 0.03405(8) 0.0202(3) Uani 1 4 d . . .
C20 C 0.23339(11) -0.1537(3) -0.09099(8) 0.0235(4) Uani 1 4 d . . .
C21 C -0.03231(11) 0.5541(3) 0.09932(8) 0.0227(4) Uani 1 4 d . . .
C22 C 0.25599(12) -0.1386(3) -0.15034(9) 0.0268(4) Uani 1 4 d . . .
C23 C 0.25454(10) 0.0316(2) 0.06503(7) 0.0188(3) Uani 1 4 d . . .
C24 C 0.15656(10) 0.0736(3) 0.04635(8) 0.0206(3) Uani 1 4 d . . .
C25 C 0.33551(12) -0.2630(3) 0.09265(8) 0.0241(4) Uani 1 4 d . . .
C30 C 0.12656(10) 0.5842(3) 0.14315(8) 0.0201(3) Uani 1 4 d . . .
H5 H 0.47682 0.05112 0.41817 0.0250 Uiso 1 4 calc R . .
H6 H 0.43128 -0.11582 0.01218 0.0286 Uiso 1 4 calc R . .
H8 H 0.23533 0.18585 0.23198 0.0258 Uiso 1 4 calc R . .
H11 H 0.16625 0.82766 0.19804 0.0246 Uiso 1 4 calc R . .
H13 H -0.10057 0.77594 0.12435 0.0266 Uiso 1 4 calc R . .
H14 H 0.21631 0.17709 0.33903 0.0269 Uiso 1 4 calc R . .
H15 H 0.35896 -0.10856 -0.18967 0.0299 Uiso 1 4 calc R . .
H16 H 0.49441 0.0417 0.30994 0.0237 Uiso 1 4 calc R . .
H18 H 0.46838 -0.09569 -0.0874 0.0314 Uiso 1 4 calc R . .
H19 H 0.21384 -0.23706 0.02291 0.0242 Uiso 1 4 calc R . .
H20 H 0.17313 -0.16971 -0.09242 0.0282 Uiso 1 4 calc R . .
H21 H -0.08263 0.48487 0.07388 0.0273 Uiso 1 4 calc R . .
H22 H 0.21104 -0.14279 -0.19189 0.0322 Uiso 1 4 calc R . .
H23 H 0.28731 0.13795 0.05054 0.0225 Uiso 1 4 calc R . .
H24A H 0.13192 0.07989 -0.00283 0.0248 Uiso 1 4 calc R . .
H24B H 0.12559 -0.02964 0.06312 0.0248 Uiso 1 4 calc R . .
H25A H 0.33118 -0.40421 0.08756 0.0289 Uiso 1 4 calc R . .
H25B H 0.39704 -0.22295 0.09689 0.0289 Uiso 1 4 calc R . .
H30 H 0.18418 0.53565 0.14755 0.0241 Uiso 1 4 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_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
S1 O6 1.4294(13) yes . .
S1 O26 1.4274(14) yes . .
S1 N31 1.6858(12) yes . .
S1 C7 1.7661(18) yes . .
O1 C17 1.343(2) yes . .
O1 C24 1.447(2) yes . .
O2 N27 1.229(2) yes . .
O3 N31 1.4334(18) yes . .
O3 C25 1.449(2) yes . .
O4 N27 1.2267(16) yes . .
O5 N28 1.2232(19) yes . .
O7 C17 1.205(2) yes . .
O29 N28 1.220(2) yes . .
N27 C4 1.476(2) yes . .
N28 C12 1.474(2) yes . .
N31 C23 1.4969(18) yes . .
C3 C17 1.492(3) yes . .
C3 C21 1.396(2) yes . .
C3 C30 1.393(2) yes . .
C4 C5 1.379(3) yes . .
C4 C14 1.381(2) yes . .
C5 C16 1.390(3) yes . .
C6 C9 1.395(3) yes . .
C6 C18 1.387(3) yes . .
C7 C8 1.392(3) yes . .
C7 C16 1.384(2) yes . .
C8 C14 1.377(3) yes . .
C9 C19 1.521(3) yes . .
C9 C20 1.393(2) yes . .
C11 C12 1.383(2) yes . .
C11 C30 1.386(2) yes . .
C12 C13 1.380(2) yes . .
C13 C21 1.382(3) yes . .
C15 C18 1.380(2) yes . .
C15 C22 1.383(3) yes . .
C19 C23 1.558(2) yes . .
C19 C25 1.519(2) yes . .
C20 C22 1.392(3) yes . .
C23 C24 1.511(2) yes . .
C5 H5 0.950 no . .
C6 H6 0.950 no . .
C8 H8 0.950 no . .
C11 H11 0.950 no . .
C13 H13 0.950 no . .
C14 H14 0.950 no . .
C15 H15 0.950 no . .
C16 H16 0.950 no . .
C18 H18 0.950 no . .
C19 H19 1.000 no . .
C20 H20 0.950 no . .
C21 H21 0.950 no . .
C22 H22 0.950 no . .
C23 H23 1.000 no . .
C24 H24A 0.990 no . .
C24 H24B 0.990 no . .
C25 H25A 0.990 no . .
C25 H25B 0.990 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
O6 S1 O26 119.90(9) yes . . .
O6 S1 N31 104.58(7) yes . . .
O6 S1 C7 108.44(8) yes . . .
O26 S1 N31 113.46(7) yes . . .
O26 S1 C7 108.71(7) yes . . .
N31 S1 C7 99.82(7) yes . . .
C17 O1 C24 115.28(12) yes . . .
N31 O3 C25 105.03(12) yes . . .
O2 N27 O4 123.65(15) yes . . .
O2 N27 C4 118.21(12) yes . . .
O4 N27 C4 118.14(15) yes . . .
O5 N28 O29 123.29(16) yes . . .
O5 N28 C12 118.46(15) yes . . .
O29 N28 C12 118.25(14) yes . . .
S1 N31 O3 109.00(8) yes . . .
S1 N31 C23 117.27(11) yes . . .
O3 N31 C23 108.03(11) yes . . .
C17 C3 C21 117.84(14) yes . . .
C17 C3 C30 121.94(16) yes . . .
C21 C3 C30 120.22(16) yes . . .
N27 C4 C5 118.97(13) yes . . .
N27 C4 C14 117.74(16) yes . . .
C5 C4 C14 123.29(17) yes . . .
C4 C5 C16 118.54(14) yes . . .
C9 C6 C18 120.71(15) yes . . .
S1 C7 C8 117.28(11) yes . . .
S1 C7 C16 120.39(14) yes . . .
C8 C7 C16 122.22(16) yes . . .
C7 C8 C14 119.22(14) yes . . .
C6 C9 C19 122.80(14) yes . . .
C6 C9 C20 118.23(17) yes . . .
C19 C9 C20 118.97(16) yes . . .
C12 C11 C30 118.30(14) yes . . .
N28 C12 C11 118.89(14) yes . . .
N28 C12 C13 118.19(15) yes . . .
C11 C12 C13 122.92(16) yes . . .
C12 C13 C21 118.40(16) yes . . .
C4 C14 C8 118.19(17) yes . . .
C18 C15 C22 119.33(19) yes . . .
C5 C16 C7 118.49(16) yes . . .
O1 C17 O7 124.10(17) yes . . .
O1 C17 C3 112.21(14) yes . . .
O7 C17 C3 123.69(17) yes . . .
C6 C18 C15 120.65(18) yes . . .
C9 C19 C23 114.56(14) yes . . .
C9 C19 C25 116.46(15) yes . . .
C23 C19 C25 102.49(12) yes . . .
C9 C20 C22 120.71(17) yes . . .
C3 C21 C13 120.12(15) yes . . .
C15 C22 C20 120.36(15) yes . . .
N31 C23 C19 104.12(12) yes . . .
N31 C23 C24 109.47(14) yes . . .
C19 C23 C24 109.83(12) yes . . .
O1 C24 C23 108.50(12) yes . . .
O3 C25 C19 103.75(14) yes . . .
C3 C30 C11 120.03(15) yes . . .
C4 C5 H5 120.731 no . . .
C16 C5 H5 120.726 no . . .
C9 C6 H6 119.646 no . . .
C18 C6 H6 119.643 no . . .
C7 C8 H8 120.395 no . . .
C14 C8 H8 120.382 no . . .
C12 C11 H11 120.849 no . . .
C30 C11 H11 120.853 no . . .
C12 C13 H13 120.799 no . . .
C21 C13 H13 120.803 no . . .
C4 C14 H14 120.911 no . . .
C8 C14 H14 120.895 no . . .
C18 C15 H15 120.328 no . . .
C22 C15 H15 120.346 no . . .
C5 C16 H16 120.757 no . . .
C7 C16 H16 120.758 no . . .
C6 C18 H18 119.669 no . . .
C15 C18 H18 119.681 no . . .
C9 C19 H19 107.617 no . . .
C23 C19 H19 107.612 no . . .
C25 C19 H19 107.606 no . . .
C9 C20 H20 119.649 no . . .
C22 C20 H20 119.638 no . . .
C3 C21 H21 119.939 no . . .
C13 C21 H21 119.937 no . . .
C15 C22 H22 119.822 no . . .
C20 C22 H22 119.814 no . . .
N31 C23 H23 111.068 no . . .
C19 C23 H23 111.069 no . . .
C24 C23 H23 111.068 no . . .
O1 C24 H24A 109.991 no . . .
O1 C24 H24B 109.997 no . . .
C23 C24 H24A 109.988 no . . .
C23 C24 H24B 109.994 no . . .
H24A C24 H24B 108.364 no . . .
O3 C25 H25A 111.015 no . . .
O3 C25 H25B 111.014 no . . .
C19 C25 H25A 111.002 no . . .
C19 C25 H25B 111.002 no . . .
H25A C25 H25B 108.999 no . . .
C3 C30 H30 119.992 no . . .
C11 C30 H30 119.980 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
O6 S1 N31 O3 169.70(9) no . . . .
O6 S1 N31 C23 46.62(11) no . . . .
O6 S1 C7 C8 59.92(13) no . . . .
O6 S1 C7 C16 -116.28(12) no . . . .
O26 S1 N31 O3 37.30(11) no . . . .
O26 S1 N31 C23 -85.78(11) no . . . .
O26 S1 C7 C8 -168.19(10) no . . . .
O26 S1 C7 C16 15.61(14) no . . . .
N31 S1 C7 C8 -49.17(12) no . . . .
N31 S1 C7 C16 134.63(11) no . . . .
C7 S1 N31 O3 -78.17(10) no . . . .
C7 S1 N31 C23 158.75(9) no . . . .
C17 O1 C24 C23 -167.26(12) no . . . .
C24 O1 C17 O7 -0.4(2) no . . . .
C24 O1 C17 C3 179.37(11) no . . . .
N31 O3 C25 C19 -41.67(13) no . . . .
C25 O3 N31 S1 -96.74(11) no . . . .
C25 O3 N31 C23 31.70(13) no . . . .
O2 N27 C4 C5 -168.75(13) no . . . .
O2 N27 C4 C14 11.3(2) no . . . .
O4 N27 C4 C5 11.6(2) no . . . .
O4 N27 C4 C14 -168.37(13) no . . . .
O5 N28 C12 C11 11.5(2) no . . . .
O5 N28 C12 C13 -168.59(14) no . . . .
O29 N28 C12 C11 -169.21(14) no . . . .
O29 N28 C12 C13 10.7(2) no . . . .
S1 N31 C23 C19 114.65(10) no . . . .
S1 N31 C23 C24 -127.97(10) no . . . .
O3 N31 C23 C19 -8.92(14) no . . . .
O3 N31 C23 C24 108.46(12) no . . . .
C17 C3 C21 C13 178.54(14) no . . . .
C21 C3 C17 O1 169.64(14) no . . . .
C21 C3 C17 O7 -10.6(3) no . . . .
C17 C3 C30 C11 -178.56(14) no . . . .
C30 C3 C17 O1 -11.0(2) no . . . .
C30 C3 C17 O7 168.77(16) no . . . .
C21 C3 C30 C11 0.8(3) no . . . .
C30 C3 C21 C13 -0.9(3) no . . . .
N27 C4 C5 C16 179.93(12) no . . . .
N27 C4 C14 C8 178.07(12) no . . . .
C5 C4 C14 C8 -1.9(2) no . . . .
C14 C4 C5 C16 -0.1(2) no . . . .
C4 C5 C16 C7 1.4(2) no . . . .
C9 C6 C18 C15 0.7(3) no . . . .
C18 C6 C9 C19 179.07(14) no . . . .
C18 C6 C9 C20 -0.5(2) no . . . .
S1 C7 C8 C14 -177.33(10) no . . . .
S1 C7 C16 C5 175.20(10) no . . . .
C8 C7 C16 C5 -0.8(2) no . . . .
C16 C7 C8 C14 -1.2(2) no . . . .
C7 C8 C14 C4 2.5(2) no . . . .
C6 C9 C19 C23 86.57(18) no . . . .
C6 C9 C19 C25 -33.0(2) no . . . .
C6 C9 C20 C22 -0.2(2) no . . . .
C19 C9 C20 C22 -179.81(13) no . . . .
C20 C9 C19 C23 -93.87(17) no . . . .
C20 C9 C19 C25 146.58(14) no . . . .
C12 C11 C30 C3 0.1(2) no . . . .
C30 C11 C12 N28 178.93(14) no . . . .
C30 C11 C12 C13 -1.0(3) no . . . .
N28 C12 C13 C21 -178.97(13) no . . . .
C11 C12 C13 C21 1.0(3) no . . . .
C12 C13 C21 C3 -0.0(2) no . . . .
C18 C15 C22 C20 -0.6(3) no . . . .
C22 C15 C18 C6 -0.1(3) no . . . .
C9 C19 C23 N31 -142.84(12) no . . . .
C9 C19 C23 C24 100.03(14) no . . . .
C9 C19 C25 O3 160.67(12) no . . . .
C23 C19 C25 O3 34.80(16) no . . . .
C25 C19 C23 N31 -15.75(16) no . . . .
C25 C19 C23 C24 -132.88(13) no . . . .
C9 C20 C22 C15 0.8(3) no . . . .
N31 C23 C24 O1 66.33(16) no . . . .
C19 C23 C24 O1 -179.94(12) 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
S1 C25 3.2535(18) no . .
O1 O6 3.3497(16) no . .
O1 N31 2.9007(16) no . .
O1 C30 2.747(2) no . .
O2 C5 3.552(2) no . .
O2 C14 2.713(2) no . .
O3 O26 2.8514(18) no . .
O3 C7 3.1493(19) no . .
O3 C24 3.3300(18) no . .
O4 C5 2.736(2) no . .
O4 C14 3.5399(19) no . .
O5 C11 2.738(2) no . .
O5 C13 3.541(2) no . .
O6 C8 3.137(2) no . .
O6 C23 2.9356(19) no . .
O7 C21 2.829(2) no . .
O7 C24 2.655(2) no . .
O26 C16 2.949(2) no . .
O26 C23 3.4456(17) no . .
O26 C25 3.119(2) no . .
O29 C11 3.545(2) no . .
O29 C13 2.715(2) no . .
N31 C8 2.974(2) no . .
C3 C12 2.739(2) no . .
C4 C7 2.709(3) no . .
C5 C8 2.789(2) no . .
C6 C22 2.764(2) no . .
C6 C23 3.425(3) no . .
C6 C25 3.045(3) no . .
C9 C15 2.803(3) no . .
C9 C24 3.452(3) no . .
C11 C21 2.789(2) no . .
C13 C30 2.790(2) no . .
C14 C16 2.802(3) no . .
C18 C20 2.762(3) no . .
C20 C23 3.436(2) no . .
C24 C25 3.584(2) no . .
O1 O2 3.5372(19) no . 4_554
O2 O1 3.5372(19) no . 4_555
O2 C9 3.409(2) no . 4_545
O2 C13 3.4241(19) no . 2_545
O2 C19 3.577(2) no . 4_545
O2 C20 3.443(2) no . 4_545
O2 C21 3.451(2) no . 2_545
O2 C23 3.274(2) no . 4_555
O2 C24 3.467(2) no . 4_555
O3 O6 3.4240(17) no . 1_545
O3 C11 3.224(2) no . 1_545
O3 C30 3.207(2) no . 1_545
O4 O4 3.5914(19) no . 3_656
O4 O6 3.524(2) no . 4_555
O4 C5 3.3779(19) no . 3_656
O4 C6 3.515(2) no . 4_545
O4 C6 3.568(2) no . 4_555
O4 C18 3.584(2) no . 2_655
O4 C25 3.449(2) no . 4_545
O5 O7 3.4719(19) no . 1_565
O5 O29 3.577(2) no . 2_555
O5 C3 3.499(2) no . 1_565
O5 C8 3.036(2) no . 1_565
O5 C13 3.474(2) no . 2_555
O5 C14 3.2190(19) no . 1_565
O5 C17 3.260(2) no . 1_565
O6 O3 3.4240(17) no . 1_565
O6 O4 3.524(2) no . 4_554
O6 C16 3.557(2) no . 2_655
O6 C25 3.182(2) no . 1_565
O7 O5 3.4719(19) no . 1_545
O7 O7 3.411(2) no . 3_555
O7 O29 3.585(2) no . 1_545
O7 N28 3.257(2) no . 1_545
O7 C12 3.432(2) no . 1_545
O7 C24 3.2589(19) no . 3_555
O26 C15 3.400(2) no . 3_655
O26 C18 3.265(3) no . 3_655
O29 O5 3.577(2) no . 2_545
O29 O7 3.585(2) no . 1_565
O29 C11 3.415(2) no . 2_555
O29 C12 3.342(2) no . 2_555
O29 C20 3.1578(19) no . 3_565
O29 C22 3.109(2) no . 3_565
N27 C6 3.562(2) no . 4_545
N27 C6 3.590(2) no . 4_555
N27 C9 3.393(2) no . 4_545
N28 O7 3.257(2) no . 1_565
N28 C17 3.483(2) no . 1_565
N31 C11 3.456(2) no . 1_545
C3 O5 3.499(2) no . 1_545
C4 C15 3.553(2) no . 4_545
C4 C15 3.571(2) no . 4_555
C4 C18 3.576(2) no . 4_555
C5 O4 3.3779(19) no . 3_656
C5 C15 3.448(2) no . 4_545
C5 C18 3.347(3) no . 4_545
C6 O4 3.515(2) no . 4_544
C6 O4 3.568(2) no . 4_554
C6 N27 3.562(2) no . 4_544
C6 N27 3.590(2) no . 4_554
C8 O5 3.036(2) no . 1_545
C9 O2 3.409(2) no . 4_544
C9 N27 3.393(2) no . 4_544
C11 O3 3.224(2) no . 1_565
C11 O29 3.415(2) no . 2_545
C11 N31 3.456(2) no . 1_565
C12 O7 3.432(2) no . 1_565
C12 O29 3.342(2) no . 2_545
C13 O2 3.4241(19) no . 2_555
C13 O5 3.474(2) no . 2_545
C14 O5 3.2190(19) no . 1_545
C14 C15 3.408(2) no . 4_555
C14 C22 3.418(3) no . 4_555
C15 O26 3.400(2) no . 3_655
C15 C4 3.553(2) no . 4_544
C15 C4 3.571(2) no . 4_554
C15 C5 3.448(2) no . 4_544
C15 C14 3.408(2) no . 4_554
C16 O6 3.557(2) no . 2_645
C17 O5 3.260(2) no . 1_545
C17 N28 3.483(2) no . 1_545
C18 O4 3.584(2) no . 2_645
C18 O26 3.265(3) no . 3_655
C18 C4 3.576(2) no . 4_554
C18 C5 3.347(3) no . 4_544
C19 O2 3.577(2) no . 4_544
C20 O2 3.443(2) no . 4_544
C20 O29 3.1578(19) no . 3_565
C21 O2 3.451(2) no . 2_555
C22 O29 3.109(2) no . 3_565
C22 C14 3.418(3) no . 4_554
C23 O2 3.274(2) no . 4_554
C24 O2 3.467(2) no . 4_554
C24 O7 3.2589(19) no . 3_555
C25 O4 3.449(2) no . 4_544
C25 O6 3.182(2) no . 1_545
C30 O3 3.207(2) no . 1_565
S1 H8 2.7852 no . .
S1 H16 2.8541 no . .
S1 H23 2.6909 no . .
S1 H25B 3.0807 no . .
O1 H8 3.2047 no . .
O1 H23 2.6025 no . .
O1 H30 2.4346 no . .
O2 H14 2.4175 no . .
O3 H8 3.5640 no . .
O3 H19 2.6550 no . .
O3 H23 3.0990 no . .
O3 H24B 3.1647 no . .
O4 H5 2.4533 no . .
O5 H11 2.4574 no . .
O6 H8 2.9719 no . .
O6 H23 2.5315 no . .
O6 H30 3.0857 no . .
O7 H21 2.5428 no . .
O7 H24A 2.7752 no . .
O7 H24B 2.4754 no . .
O26 H16 2.5889 no . .
O26 H23 3.3216 no . .
O26 H25B 2.5515 no . .
O29 H13 2.4282 no . .
N27 H5 2.6234 no . .
N27 H14 2.6032 no . .
N28 H11 2.6250 no . .
N28 H13 2.6078 no . .
N31 H8 2.6766 no . .
N31 H19 2.8865 no . .
N31 H24A 3.3133 no . .
N31 H24B 2.6131 no . .
N31 H25A 3.1504 no . .
N31 H25B 2.6378 no . .
C3 H11 3.2700 no . .
C3 H13 3.2699 no . .
C4 H8 3.2320 no . .
C4 H16 3.2463 no . .
C5 H14 3.2814 no . .
C6 H15 3.2616 no . .
C6 H19 3.3078 no . .
C6 H20 3.2537 no . .
C6 H23 3.1663 no . .
C6 H25A 3.4346 no . .
C6 H25B 2.6854 no . .
C7 H5 3.2501 no . .
C7 H14 3.2543 no . .
C8 H16 3.2860 no . .
C9 H18 3.2713 no . .
C9 H22 3.2746 no . .
C9 H23 2.6289 no . .
C9 H24A 3.2448 no . .
C9 H25A 2.9638 no . .
C9 H25B 2.7076 no . .
C11 H13 3.2801 no . .
C12 H21 3.2341 no . .
C12 H30 3.2394 no . .
C13 H11 3.2801 no . .
C14 H5 3.2808 no . .
C15 H6 3.2563 no . .
C15 H20 3.2610 no . .
C16 H8 3.2827 no . .
C17 H21 2.6142 no . .
C17 H24A 2.6874 no . .
C17 H24B 2.5223 no . .
C17 H30 2.6937 no . .
C18 H22 3.2429 no . .
C19 H6 2.7268 no . .
C19 H20 2.6478 no . .
C19 H24A 2.6990 no . .
C19 H24B 2.6999 no . .
C20 H6 3.2533 no . .
C20 H15 3.2667 no . .
C20 H19 2.5574 no . .
C20 H23 3.4880 no . .
C20 H24A 3.2153 no . .
C21 H30 3.2747 no . .
C22 H18 3.2424 no . .
C23 H6 3.4441 no . .
C23 H20 3.4670 no . .
C23 H25A 3.2537 no . .
C23 H25B 2.7908 no . .
C24 H19 2.4507 no . .
C24 H20 3.4377 no . .
C25 H6 2.7665 no . .
C25 H23 2.9630 no . .
C25 H24B 3.5822 no . .
C30 H8 3.5020 no . .
C30 H21 3.2738 no . .
H5 H16 2.3612 no . .
H6 H18 2.3266 no . .
H6 H23 3.1626 no . .
H6 H25A 3.2365 no . .
H6 H25B 2.1326 no . .
H8 H14 2.3457 no . .
H8 H30 2.9818 no . .
H11 H30 2.3480 no . .
H13 H21 2.3422 no . .
H15 H18 2.3299 no . .
H15 H22 2.3353 no . .
H19 H20 2.3575 no . .
H19 H23 2.8504 no . .
H19 H24A 2.5379 no . .
H19 H24B 2.3284 no . .
H19 H25A 2.2732 no . .
H19 H25B 2.8599 no . .
H20 H22 2.3343 no . .
H20 H24A 2.7700 no . .
H23 H24A 2.4174 no . .
H23 H24B 2.8892 no . .
H23 H25B 3.0492 no . .
S1 H16 3.4922 no . 2_655
S1 H18 3.5423 no . 3_655
O1 H21 3.5016 no . 3_565
O2 H13 2.7855 no . 2_545
O2 H19 3.1978 no . 4_545
O2 H20 3.4992 no . 4_545
O2 H21 2.8302 no . 2_545
O2 H23 2.4705 no . 4_555
O2 H24A 3.1201 no . 4_555
O2 H25A 3.0385 no . 4_545
O3 H11 2.7225 no . 1_545
O3 H15 3.4820 no . 4_545
O3 H16 3.4793 no . 2_645
O3 H30 2.6782 no . 1_545
O4 H5 2.4677 no . 3_656
O4 H6 3.3278 no . 2_655
O4 H6 3.5390 no . 4_545
O4 H6 3.4968 no . 4_555
O4 H18 3.0517 no . 2_655
O4 H23 2.8482 no . 4_555
O4 H25A 2.7827 no . 4_545
O4 H25B 3.4066 no . 4_545
O5 H8 2.4004 no . 1_565
O5 H13 3.3745 no . 2_555
O5 H14 2.7691 no . 1_565
O6 H16 2.7118 no . 2_655
O6 H25A 2.3765 no . 1_565
O6 H25B 3.5464 no . 1_565
O7 H19 3.2783 no . 3_555
O7 H20 3.0726 no . 3_555
O7 H24A 2.7508 no . 3_555
O7 H24B 2.8446 no . 3_555
O26 H15 2.8497 no . 3_655
O26 H16 3.5587 no . 2_645
O26 H16 3.5468 no . 2_655
O26 H18 2.5604 no . 3_655
O29 H14 3.5453 no . 2_555
O29 H20 2.6165 no . 3_565
O29 H22 2.5153 no . 3_565
N27 H5 3.5939 no . 3_656
N27 H23 2.8851 no . 4_555
N27 H25A 3.1893 no . 4_545
N28 H8 3.5132 no . 1_565
N28 H20 3.4024 no . 3_565
N31 H11 2.8484 no . 1_545
C5 H6 3.4255 no . 2_655
C5 H18 3.4379 no . 4_545
C5 H25B 3.0073 no . 2_655
C6 H5 3.5122 no . 2_645
C6 H6 3.2584 no . 3_655
C6 H18 3.2092 no . 3_655
C8 H11 3.0505 no . 1_545
C8 H15 3.3933 no . 4_555
C11 H8 3.5588 no . 1_565
C11 H22 2.8984 no . 4_555
C11 H24B 2.7807 no . 1_565
C12 H24B 3.1196 no . 1_565
C13 H14 3.0166 no . 2_555
C13 H24A 2.9370 no . 3_565
C14 H13 3.2141 no . 2_545
C14 H15 3.5369 no . 4_555
C14 H22 3.5424 no . 4_555
C16 H15 3.4562 no . 4_545
C16 H25B 3.0557 no . 2_655
C17 H21 3.5822 no . 3_565
C18 H5 3.2506 no . 4_544
C18 H6 3.0180 no . 3_655
C20 H13 3.3124 no . 3_565
C20 H21 3.4089 no . 3_555
C21 H20 3.4582 no . 3_555
C21 H24A 3.3494 no . 3_565
C22 H11 3.3470 no . 4_554
C22 H14 3.2728 no . 4_554
C24 H11 3.5715 no . 1_545
C24 H13 3.5788 no . 3_565
C25 H5 3.3021 no . 2_645
C25 H16 3.1696 no . 2_645
C25 H30 3.2548 no . 1_545
C30 H19 3.4344 no . 1_565
C30 H22 3.3452 no . 4_555
C30 H24B 3.1678 no . 1_565
H5 O4 2.4677 no . 3_656
H5 N27 3.5939 no . 3_656
H5 C6 3.5122 no . 2_655
H5 C18 3.2506 no . 4_545
H5 C25 3.3021 no . 2_655
H5 H5 3.3641 no . 3_656
H5 H6 2.8972 no . 2_655
H5 H18 3.1781 no . 4_545
H5 H25A 3.0850 no . 2_655
H5 H25B 2.6292 no . 2_655
H6 O4 3.3278 no . 2_645
H6 O4 3.5390 no . 4_544
H6 O4 3.4968 no . 4_554
H6 C5 3.4255 no . 2_645
H6 C6 3.2584 no . 3_655
H6 C18 3.0180 no . 3_655
H6 H5 2.8972 no . 2_645
H6 H6 2.8672 no . 3_655
H6 H18 2.3907 no . 3_655
H8 O5 2.4004 no . 1_545
H8 N28 3.5132 no . 1_545
H8 C11 3.5588 no . 1_545
H8 H11 2.7348 no . 1_545
H11 O3 2.7225 no . 1_565
H11 N31 2.8484 no . 1_565
H11 C8 3.0505 no . 1_565
H11 C22 3.3470 no . 4_555
H11 C24 3.5715 no . 1_565
H11 H8 2.7348 no . 1_565
H11 H22 2.5536 no . 4_555
H11 H24B 2.8845 no . 1_565
H13 O2 2.7855 no . 2_555
H13 O5 3.3745 no . 2_545
H13 C14 3.2141 no . 2_555
H13 C20 3.3124 no . 3_565
H13 C24 3.5788 no . 3_565
H13 H14 2.2838 no . 2_555
H13 H20 2.9748 no . 3_565
H13 H24A 2.6440 no . 3_565
H14 O5 2.7691 no . 1_545
H14 O29 3.5453 no . 2_545
H14 C13 3.0166 no . 2_545
H14 C22 3.2728 no . 4_555
H14 H13 2.2838 no . 2_545
H14 H21 3.4360 no . 2_545
H14 H22 3.3064 no . 4_555
H15 O3 3.4820 no . 4_544
H15 O26 2.8497 no . 3_655
H15 C8 3.3933 no . 4_554
H15 C14 3.5369 no . 4_554
H15 C16 3.4562 no . 4_544
H16 S1 3.4922 no . 2_645
H16 O3 3.4793 no . 2_655
H16 O6 2.7118 no . 2_645
H16 O26 3.5468 no . 2_645
H16 O26 3.5587 no . 2_655
H16 C25 3.1696 no . 2_655
H16 H25A 2.9837 no . 2_655
H16 H25B 2.7372 no . 2_655
H18 S1 3.5423 no . 3_655
H18 O4 3.0517 no . 2_645
H18 O26 2.5604 no . 3_655
H18 C5 3.4379 no . 4_544
H18 C6 3.2092 no . 3_655
H18 H5 3.1781 no . 4_544
H18 H6 2.3907 no . 3_655
H18 H25B 3.1201 no . 3_655
H19 O2 3.1978 no . 4_544
H19 O7 3.2783 no . 3_555
H19 C30 3.4344 no . 1_545
H19 H21 2.9909 no . 3_555
H19 H30 3.2001 no . 1_545
H20 O2 3.4992 no . 4_544
H20 O7 3.0726 no . 3_555
H20 O29 2.6165 no . 3_565
H20 N28 3.4024 no . 3_565
H20 C21 3.4582 no . 3_555
H20 H13 2.9748 no . 3_565
H20 H21 2.7095 no . 3_555
H21 O1 3.5016 no . 3_565
H21 O2 2.8302 no . 2_555
H21 C17 3.5822 no . 3_565
H21 C20 3.4089 no . 3_555
H21 H14 3.4360 no . 2_555
H21 H19 2.9909 no . 3_555
H21 H20 2.7095 no . 3_555
H21 H24A 3.3689 no . 3_565
H22 O29 2.5153 no . 3_565
H22 C11 2.8984 no . 4_554
H22 C14 3.5424 no . 4_554
H22 C30 3.3452 no . 4_554
H22 H11 2.5536 no . 4_554
H22 H14 3.3064 no . 4_554
H22 H30 3.3465 no . 4_554
H23 O2 2.4705 no . 4_554
H23 O4 2.8482 no . 4_554
H23 N27 2.8851 no . 4_554
H23 H25A 3.3097 no . 1_565
H24A O2 3.1201 no . 4_554
H24A O7 2.7508 no . 3_555
H24A C13 2.9370 no . 3_565
H24A C21 3.3494 no . 3_565
H24A H13 2.6440 no . 3_565
H24A H21 3.3689 no . 3_565
H24B O7 2.8446 no . 3_555
H24B C11 2.7807 no . 1_545
H24B C12 3.1196 no . 1_545
H24B C30 3.1678 no . 1_545
H24B H11 2.8845 no . 1_545
H24B H30 3.4945 no . 1_545
H25A O2 3.0385 no . 4_544
H25A O4 2.7827 no . 4_544
H25A O6 2.3765 no . 1_545
H25A N27 3.1893 no . 4_544
H25A H5 3.0850 no . 2_645
H25A H16 2.9837 no . 2_645
H25A H23 3.3097 no . 1_545
H25A H30 2.9719 no . 1_545
H25B O4 3.4066 no . 4_544
H25B O6 3.5464 no . 1_545
H25B C5 3.0073 no . 2_645
H25B C16 3.0557 no . 2_645
H25B H5 2.6292 no . 2_645
H25B H16 2.7372 no . 2_645
H25B H18 3.1201 no . 3_655
H30 O3 2.6782 no . 1_565
H30 C25 3.2548 no . 1_565
H30 H19 3.2001 no . 1_565
H30 H22 3.3465 no . 4_555
H30 H24B 3.4945 no . 1_565
H30 H25A 2.9719 no . 1_565

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

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

data_hirano20200629
_database_code_depnum_ccdc_archive 'CCDC 2132912'
loop_
_audit_author_name
_audit_author_address
'Daisuke Yamamoto'
;Kitasato University
Japan
;
_audit_update_record             
;
2022-01-06 deposited with the CCDC.	2022-08-16 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C54 H63 Fe3 Mn O6'
_chemical_formula_moiety         'C54 H63 Fe3 Mn O6'
_chemical_formula_weight         1030.57
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   11.5777(2)
_cell_length_b                   23.2895(4)
_cell_length_c                   17.4903(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 92.923(7)
_cell_angle_gamma                90.0000
_cell_volume                     4709.91(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    37710
_cell_measurement_theta_min      3.17
_cell_measurement_theta_max      68.22
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2152.00
_exptl_absorpt_coefficient_mu    9.798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.026
_exptl_absorpt_correction_T_max  0.053

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

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            51218
_diffrn_reflns_av_R_equivalents  0.1000
_diffrn_reflns_theta_max         68.247
_diffrn_reflns_theta_min         3.163
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_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             8583
_reflns_number_gt                5782
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1145
_refine_ls_R_factor_gt           0.0785
_refine_ls_wR_factor_ref         0.2166
_refine_ls_wR_factor_gt          0.1957
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8583
_refine_ls_number_parameters     577
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1004P)²+6.0496P] 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         0.77
_refine_diff_density_min         -0.84
_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 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Fe Fe -1.1336 3.1974
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Mn Mn -0.5299 2.8052
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(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_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.82233(9) 0.15833(4) 0.92108(5) 0.0394(3) Uani 1 4 d . . .
Fe2 Fe 0.30210(8) 0.30801(4) 1.05677(5) 0.0357(3) Uani 1 4 d . . .
Fe3 Fe 0.79994(9) 0.44141(4) 0.58054(5) 0.0390(3) Uani 1 4 d . . .
Mn4 Mn 0.58675(9) 0.33401(4) 0.79443(6) 0.0378(3) Uani 1 4 d . . .
O5 O 0.5494(4) 0.31435(16) 0.9026(2) 0.0372(10) Uani 1 4 d . . .
O6 O 0.4705(4) 0.27594(17) 0.7582(2) 0.0447(11) Uani 1 4 d . . .
O7 O 0.4752(4) 0.39829(17) 0.8016(3) 0.0453(11) Uani 1 4 d . . .
O8 O 0.6045(4) 0.35831(16) 0.6855(3) 0.0462(12) Uani 1 4 d . . .
O9 O 0.7058(4) 0.27267(16) 0.7883(2) 0.0417(11) Uani 1 4 d . . .
O10 O 0.7144(4) 0.38434(16) 0.8387(3) 0.0512(13) Uani 1 4 d . . .
C11 C 0.8028(6) 0.2681(3) 0.8297(4) 0.0445(17) Uani 1 4 d . . .
C12 C 0.8522(6) 0.3134(3) 0.8713(4) 0.0461(17) Uani 1 4 d . . .
C13 C 0.8081(6) 0.3675(3) 0.8762(5) 0.0514(19) Uani 1 4 d . . .
C14 C 0.8529(6) 0.2104(3) 0.8312(4) 0.0401(16) Uani 1 4 d . . .
C15 C 0.9598(6) 0.1931(3) 0.8693(4) 0.0446(17) Uani 1 4 d . . .
C16 C 0.9669(6) 0.1319(3) 0.8664(4) 0.0456(17) Uani 1 4 d . . .
C17 C 0.8655(6) 0.1120(3) 0.8261(4) 0.0462(17) Uani 1 4 d . . .
C18 C 0.7944(6) 0.1603(3) 0.8044(4) 0.0429(16) Uani 1 4 d . . .
C19 C 0.7302(7) 0.2064(3) 0.9947(4) 0.0492(19) Uani 1 4 d . . .
C20 C 0.8326(7) 0.1850(3) 1.0330(4) 0.0532(19) Uani 1 4 d . . .
C21 C 0.8266(7) 0.1238(3) 1.0281(4) 0.0507(18) Uani 1 4 d . . .
C22 C 0.7249(6) 0.1084(3) 0.9886(4) 0.0467(17) Uani 1 4 d . . .
C23 C 0.6650(6) 0.1596(3) 0.9685(4) 0.0448(17) Uani 1 4 d . . .
C24 C 0.4682(5) 0.4440(3) 0.7606(4) 0.0420(16) Uani 1 4 d . . .
C25 C 0.5189(5) 0.4508(2) 0.6912(4) 0.0388(15) Uani 1 4 d . . .
C26 C 0.5831(5) 0.4075(2) 0.6566(4) 0.0363(14) Uani 1 4 d . . .
C27 C 0.6309(5) 0.4180(2) 0.5812(4) 0.0353(14) Uani 1 4 d . . .
C28 C 0.6423(6) 0.4710(3) 0.5412(4) 0.0399(15) Uani 1 4 d . . .
C29 C 0.7101(6) 0.4611(3) 0.4781(4) 0.0433(16) Uani 1 4 d . . .
C30 C 0.7470(6) 0.4027(3) 0.4791(4) 0.0462(17) Uani 1 4 d . . .
C31 C 0.6969(5) 0.3752(3) 0.5428(4) 0.0391(15) Uani 1 4 d . . .
C32 C 0.8481(6) 0.4535(3) 0.6940(4) 0.0467(17) Uani 1 4 d . . .
C33 C 0.9053(6) 0.4059(3) 0.6641(4) 0.0528(18) Uani 1 4 d . . .
C34 C 0.9710(6) 0.4254(4) 0.6034(5) 0.061(2) Uani 1 4 d . . .
C35 C 0.9542(7) 0.4848(4) 0.5967(4) 0.061(2) Uani 1 4 d . . .
C36 C 0.8772(7) 0.5017(3) 0.6521(4) 0.0525(18) Uani 1 4 d . . .
C37 C 0.3996(6) 0.2474(2) 0.7972(4) 0.0414(16) Uani 1 4 d . . .
C38 C 0.3964(6) 0.2481(2) 0.8761(4) 0.0371(15) Uani 1 4 d . . .
C39 C 0.4682(5) 0.2820(2) 0.9246(4) 0.0347(14) Uani 1 4 d . . .
C40 C 0.4512(5) 0.2830(2) 1.0071(3) 0.0327(14) Uani 1 4 d . . .
C41 C 0.4740(5) 0.3303(2) 1.0572(3) 0.0351(14) Uani 1 4 d . . .
C42 C 0.4426(6) 0.3146(3) 1.1310(4) 0.0400(15) Uani 1 4 d . . .
C43 C 0.4030(5) 0.2578(3) 1.1296(4) 0.0406(16) Uani 1 4 d . . .
C44 C 0.4063(5) 0.2375(2) 1.0535(4) 0.0386(15) Uani 1 4 d . . .
C45 C 0.1398(6) 0.3071(3) 1.0974(4) 0.0468(17) Uani 1 4 d . . .
C46 C 0.1820(6) 0.3646(3) 1.0942(4) 0.0476(17) Uani 1 4 d . . .
C47 C 0.2067(6) 0.3765(3) 1.0180(4) 0.0461(17) Uani 1 4 d . . .
C48 C 0.1787(6) 0.3271(3) 0.9731(4) 0.0457(17) Uani 1 4 d . . .
C49 C 0.1386(6) 0.2847(3) 1.0227(4) 0.0487(18) Uani 1 4 d . . .
C50 C 0.4008(6) 0.4934(3) 0.7961(4) 0.0482(18) Uani 1 4 d . . .
C51 C 0.2760(7) 0.4776(3) 0.7971(4) 0.061(2) Uani 1 4 d . . .
C52 C 0.2144(7) 0.4681(3) 0.7188(4) 0.063(2) Uani 1 4 d . . .
C53 C 0.4564(7) 0.5079(4) 0.8741(5) 0.077(3) Uani 1 4 d . . .
C54 C 0.5782(7) 0.5224(3) 0.8772(5) 0.075(3) Uani 1 4 d . . .
C55 C 0.8641(7) 0.4118(3) 0.9378(6) 0.078(3) Uani 1 4 d . . .
C56 C 0.3115(6) 0.2122(3) 0.7496(4) 0.0500(18) Uani 1 4 d . . .
C57 C 0.4358(8) 0.1219(3) 0.7629(5) 0.075(3) Uani 1 4 d . . .
C58 C 0.3245(11) 0.1498(4) 0.7617(7) 0.113(4) Uani 1 4 d . . .
C59 C 0.1999(9) 0.2403(4) 0.7439(7) 0.120(4) Uani 1 4 d . . .
C60 C 0.1787(8) 0.2997(4) 0.7320(5) 0.076(3) Uani 1 4 d . . .
C61 C 1.0036(9) 0.4665(6) 0.8682(7) 0.142(6) Uani 1 4 d . . .
C62 C 0.8938(9) 0.4665(4) 0.9008(6) 0.098(3) Uani 1 4 d . . .
C63 C 0.7841(9) 0.4191(4) 1.0037(5) 0.081(3) Uani 1 4 d . . .
C64 C 0.7709(9) 0.3674(4) 1.0496(6) 0.094(3) Uani 1 4 d . . .
H12 H 0.92345 0.30606 0.89891 0.0553 Uiso 1 4 calc R . .
H15 H 1.01906 0.21941 0.89397 0.0535 Uiso 1 4 calc R . .
H16 H 1.03134 0.10759 0.88888 0.0547 Uiso 1 4 calc R . .
H17 H 0.84548 0.07081 0.81592 0.0554 Uiso 1 4 calc R . .
H18 H 0.71758 0.1589 0.77556 0.0515 Uiso 1 4 calc R . .
H19 H 0.70865 0.24778 0.98813 0.0590 Uiso 1 4 calc R . .
H20 H 0.89612 0.20813 1.0587 0.0638 Uiso 1 4 calc R . .
H21 H 0.8834 0.0979 1.04875 0.0609 Uiso 1 4 calc R . .
H22 H 0.69981 0.07044 0.97707 0.0560 Uiso 1 4 calc R . .
H23 H 0.59191 0.16162 0.94141 0.0537 Uiso 1 4 calc R . .
H25 H 0.50983 0.4866 0.66558 0.0465 Uiso 1 4 calc R . .
H28 H 0.6097 0.50676 0.55489 0.0479 Uiso 1 4 calc R . .
H29 H 0.72834 0.48882 0.44082 0.0519 Uiso 1 4 calc R . .
H30 H 0.79809 0.38423 0.44183 0.0554 Uiso 1 4 calc R . .
H31 H 0.70569 0.33396 0.55769 0.0469 Uiso 1 4 calc R . .
H32 H 0.7954 0.45287 0.7376 0.0561 Uiso 1 4 calc R . .
H33 H 0.90148 0.36547 0.68319 0.0634 Uiso 1 4 calc R . .
H34 H 1.01809 0.40242 0.57258 0.0735 Uiso 1 4 calc R . .
H35 H 0.98873 0.50938 0.56106 0.0729 Uiso 1 4 calc R . .
H36 H 0.84968 0.53958 0.65962 0.0630 Uiso 1 4 calc R . .
H38 H 0.34195 0.22383 0.89903 0.0446 Uiso 1 4 calc R . .
H41 H 0.50514 0.36852 1.04214 0.0422 Uiso 1 4 calc R . .
H44 H 0.38241 0.19837 1.03506 0.0463 Uiso 1 4 calc R . .
H45 H 0.11535 0.28654 1.14406 0.0562 Uiso 1 4 calc R . .
H46 H 0.19319 0.39148 1.13852 0.0571 Uiso 1 4 calc R . .
H50 H 0.40736 0.52783 0.76247 0.0579 Uiso 1 4 calc R . .
H51A H 0.23503 0.50841 0.82381 0.0735 Uiso 1 4 calc R . .
H51B H 0.26926 0.44204 0.82753 0.0735 Uiso 1 4 calc R . .
H52A H 0.13337 0.45802 0.72552 0.0759 Uiso 1 4 calc R . .
H52B H 0.218 0.50339 0.68847 0.0759 Uiso 1 4 calc R . .
H52C H 0.25231 0.43685 0.6922 0.0759 Uiso 1 4 calc R . .
H53A H 0.41371 0.54063 0.8952 0.0928 Uiso 1 4 calc R . .
H53B H 0.44579 0.47467 0.90836 0.0928 Uiso 1 4 calc R . .
H54A H 0.60418 0.53088 0.93018 0.0897 Uiso 1 4 calc R . .
H54B H 0.62253 0.48994 0.85832 0.0897 Uiso 1 4 calc R . .
H54C H 0.59033 0.55615 0.84512 0.0897 Uiso 1 4 calc R . .
H55 H 0.93777 0.3944 0.95932 0.0933 Uiso 1 4 calc R . .
H56 H 0.33888 0.21704 0.6967 0.0600 Uiso 1 4 calc R . .
H57A H 0.42593 0.08064 0.77168 0.0897 Uiso 1 4 calc R . .
H57B H 0.47087 0.12787 0.71374 0.0897 Uiso 1 4 calc R . .
H57C H 0.48609 0.13814 0.80417 0.0897 Uiso 1 4 calc R . .
H58A H 0.29029 0.14091 0.81112 0.1357 Uiso 1 4 calc R . .
H58B H 0.27519 0.13071 0.72139 0.1357 Uiso 1 4 calc R . .
H59A H 0.15532 0.2203 0.70207 0.1437 Uiso 1 4 calc R . .
H59B H 0.16207 0.2304 0.79166 0.1437 Uiso 1 4 calc R . .
H60A H 0.09515 0.3069 0.73048 0.0916 Uiso 1 4 calc R . .
H60B H 0.21646 0.32179 0.77391 0.0916 Uiso 1 4 calc R . .
H60C H 0.20964 0.31158 0.68331 0.0916 Uiso 1 4 calc R . .
H61A H 1.0172 0.50394 0.8448 0.1699 Uiso 1 4 calc R . .
H61B H 1.06395 0.45897 0.90827 0.1699 Uiso 1 4 calc R . .
H61C H 1.00545 0.43646 0.82897 0.1699 Uiso 1 4 calc R . .
H62A H 0.83384 0.47517 0.86002 0.1180 Uiso 1 4 calc R . .
H62B H 0.89225 0.49764 0.93921 0.1180 Uiso 1 4 calc R . .
H63A H 0.81454 0.45026 1.0375 0.0969 Uiso 1 4 calc R . .
H63B H 0.70686 0.43108 0.98259 0.0969 Uiso 1 4 calc R . .
H64A H 0.71851 0.37538 1.09065 0.1125 Uiso 1 4 calc R . .
H64B H 0.73868 0.33651 1.01707 0.1125 Uiso 1 4 calc R . .
H64C H 0.84651 0.35571 1.07205 0.1125 Uiso 1 4 calc R . .
H42 H 0.44751 0.33874 1.17484 0.0480 Uiso 1 4 calc R . .
H43 H 0.3783 0.23664 1.17218 0.0487 Uiso 1 4 calc R . .
H47 H 0.23697 0.41153 0.99962 0.0553 Uiso 1 4 calc R . .
H48 H 0.18574 0.32337 0.91948 0.0549 Uiso 1 4 calc R . .
H49 H 0.11472 0.2471 1.00805 0.0584 Uiso 1 4 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXS2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_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 C14 2.030(6) yes . .
Fe1 C15 2.039(7) yes . .
Fe1 C16 2.064(7) yes . .
Fe1 C17 2.065(7) yes . .
Fe1 C18 2.051(6) yes . .
Fe1 C19 2.047(7) yes . .
Fe1 C20 2.051(7) yes . .
Fe1 C21 2.036(7) yes . .
Fe1 C22 2.038(7) yes . .
Fe1 C23 2.040(7) yes . .
Fe2 C40 2.057(6) yes . .
Fe2 C41 2.057(6) yes . .
Fe2 C42 2.035(6) yes . .
Fe2 C43 2.050(6) yes . .
Fe2 C44 2.041(6) yes . .
Fe2 C45 2.043(7) yes . .
Fe2 C46 2.047(7) yes . .
Fe2 C47 2.037(7) yes . .
Fe2 C48 2.041(7) yes . .
Fe2 C49 2.029(6) yes . .
Fe3 C27 2.033(6) yes . .
Fe3 C28 2.037(6) yes . .
Fe3 C29 2.076(6) yes . .
Fe3 C30 2.056(6) yes . .
Fe3 C31 2.038(6) yes . .
Fe3 C32 2.054(7) yes . .
Fe3 C33 2.032(7) yes . .
Fe3 C34 2.035(7) yes . .
Fe3 C35 2.059(8) yes . .
Fe3 C36 2.055(7) yes . .
Mn4 O5 2.015(4) yes . .
Mn4 O6 1.989(4) yes . .
Mn4 O7 1.985(4) yes . .
Mn4 O8 2.009(5) yes . .
Mn4 O9 1.991(4) yes . .
Mn4 O10 2.010(5) yes . .
O5 C39 1.279(7) yes . .
O6 C37 1.279(8) yes . .
O7 C24 1.285(8) yes . .
O8 C26 1.272(7) yes . .
O9 C11 1.309(8) yes . .
O10 C13 1.300(9) yes . .
C11 C12 1.388(9) yes . .
C11 C14 1.465(9) yes . .
C12 C13 1.363(9) yes . .
C13 C55 1.604(11) yes . .
C14 C15 1.433(10) yes . .
C14 C18 1.417(9) yes . .
C15 C16 1.430(9) yes . .
C16 C17 1.417(10) yes . .
C17 C18 1.434(9) yes . .
C19 C20 1.423(11) yes . .
C19 C23 1.391(9) yes . .
C20 C21 1.427(10) yes . .
C21 C22 1.382(10) yes . .
C22 C23 1.414(9) yes . .
C24 C25 1.384(9) yes . .
C24 C50 1.537(9) yes . .
C25 C26 1.408(8) yes . .
C26 C27 1.475(9) yes . .
C27 C28 1.428(8) yes . .
C27 C31 1.442(8) yes . .
C28 C29 1.406(9) yes . .
C29 C30 1.424(9) yes . .
C30 C31 1.433(9) yes . .
C32 C33 1.407(10) yes . .
C32 C36 1.390(10) yes . .
C33 C34 1.414(11) yes . .
C34 C35 1.401(12) yes . .
C35 C36 1.405(11) yes . .
C37 C38 1.384(9) yes . .
C37 C56 1.522(9) yes . .
C38 C39 1.401(8) yes . .
C39 C40 1.466(9) yes . .
C40 C41 1.424(8) yes . .
C40 C44 1.447(8) yes . .
C41 C42 1.408(9) yes . .
C42 C43 1.400(9) yes . .
C43 C44 1.415(9) yes . .
C45 C46 1.428(10) yes . .
C45 C49 1.405(10) yes . .
C46 C47 1.405(10) yes . .
C47 C48 1.421(9) yes . .
C48 C49 1.408(10) yes . .
C50 C51 1.492(11) yes . .
C50 C53 1.518(11) yes . .
C51 C52 1.527(11) yes . .
C53 C54 1.449(12) yes . .
C55 C62 1.479(13) yes . .
C55 C63 1.525(14) yes . .
C56 C58 1.475(11) yes . .
C56 C59 1.446(12) yes . .
C57 C58 1.443(15) yes . .
C59 C60 1.421(13) yes . .
C61 C62 1.419(15) yes . .
C63 C64 1.458(13) yes . .
C12 H12 0.950 no . .
C15 H15 1.000 no . .
C16 H16 1.000 no . .
C17 H17 1.000 no . .
C18 H18 1.000 no . .
C19 H19 1.000 no . .
C20 H20 1.000 no . .
C21 H21 0.950 no . .
C22 H22 0.950 no . .
C23 H23 0.950 no . .
C25 H25 0.950 no . .
C28 H28 0.950 no . .
C29 H29 0.950 no . .
C30 H30 1.000 no . .
C31 H31 1.000 no . .
C32 H32 1.000 no . .
C33 H33 1.000 no . .
C34 H34 0.950 no . .
C35 H35 0.950 no . .
C36 H36 0.950 no . .
C38 H38 0.950 no . .
C41 H41 1.000 no . .
C42 H42 0.950 no . .
C43 H43 0.950 no . .
C44 H44 1.000 no . .
C45 H45 1.000 no . .
C46 H46 1.000 no . .
C47 H47 0.950 no . .
C48 H48 0.950 no . .
C49 H49 0.950 no . .
C50 H50 1.000 no . .
C51 H51A 0.990 no . .
C51 H51B 0.990 no . .
C52 H52A 0.980 no . .
C52 H52B 0.980 no . .
C52 H52C 0.980 no . .
C53 H53A 0.990 no . .
C53 H53B 0.990 no . .
C54 H54A 0.980 no . .
C54 H54B 0.980 no . .
C54 H54C 0.980 no . .
C55 H55 1.000 no . .
C56 H56 1.000 no . .
C57 H57A 0.980 no . .
C57 H57B 0.980 no . .
C57 H57C 0.980 no . .
C58 H58A 0.990 no . .
C58 H58B 0.990 no . .
C59 H59A 0.990 no . .
C59 H59B 0.990 no . .
C60 H60A 0.980 no . .
C60 H60B 0.980 no . .
C60 H60C 0.980 no . .
C61 H61A 0.980 no . .
C61 H61B 0.980 no . .
C61 H61C 0.980 no . .
C62 H62A 0.990 no . .
C62 H62B 0.990 no . .
C63 H63A 0.990 no . .
C63 H63B 0.990 no . .
C64 H64A 0.980 no . .
C64 H64B 0.980 no . .
C64 H64C 0.980 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
C14 Fe1 C15 41.2(3) yes . . .
C14 Fe1 C16 69.0(3) yes . . .
C14 Fe1 C17 68.3(2) yes . . .
C14 Fe1 C18 40.6(2) yes . . .
C14 Fe1 C19 106.1(3) yes . . .
C14 Fe1 C20 123.7(3) yes . . .
C14 Fe1 C21 161.9(3) yes . . .
C14 Fe1 C22 155.9(3) yes . . .
C14 Fe1 C23 120.1(3) yes . . .
C15 Fe1 C16 40.8(3) yes . . .
C15 Fe1 C17 67.9(3) yes . . .
C15 Fe1 C18 68.7(3) yes . . .
C15 Fe1 C19 120.3(3) yes . . .
C15 Fe1 C20 107.1(3) yes . . .
C15 Fe1 C21 125.6(3) yes . . .
C15 Fe1 C22 162.1(3) yes . . .
C15 Fe1 C23 155.3(3) yes . . .
C16 Fe1 C17 40.1(3) yes . . .
C16 Fe1 C18 68.7(3) yes . . .
C16 Fe1 C19 156.3(3) yes . . .
C16 Fe1 C20 121.5(3) yes . . .
C16 Fe1 C21 109.0(3) yes . . .
C16 Fe1 C22 125.7(3) yes . . .
C16 Fe1 C23 162.7(3) yes . . .
C17 Fe1 C18 40.8(3) yes . . .
C17 Fe1 C19 161.4(3) yes . . .
C17 Fe1 C20 157.2(3) yes . . .
C17 Fe1 C21 122.6(3) yes . . .
C17 Fe1 C22 109.4(3) yes . . .
C17 Fe1 C23 126.3(3) yes . . .
C18 Fe1 C19 123.6(3) yes . . .
C18 Fe1 C20 160.3(3) yes . . .
C18 Fe1 C21 156.8(3) yes . . .
C18 Fe1 C22 121.7(3) yes . . .
C18 Fe1 C23 107.8(3) yes . . .
C19 Fe1 C20 40.6(3) yes . . .
C19 Fe1 C21 68.1(3) yes . . .
C19 Fe1 C22 68.0(3) yes . . .
C19 Fe1 C23 39.8(3) yes . . .
C20 Fe1 C21 40.9(3) yes . . .
C20 Fe1 C22 68.0(3) yes . . .
C20 Fe1 C23 67.5(3) yes . . .
C21 Fe1 C22 39.7(3) yes . . .
C21 Fe1 C23 67.2(3) yes . . .
C22 Fe1 C23 40.6(3) yes . . .
C40 Fe2 C41 40.5(2) yes . . .
C40 Fe2 C42 68.3(2) yes . . .
C40 Fe2 C43 68.7(2) yes . . .
C40 Fe2 C44 41.4(2) yes . . .
C40 Fe2 C45 162.0(3) yes . . .
C40 Fe2 C46 156.4(3) yes . . .
C40 Fe2 C47 122.3(3) yes . . .
C40 Fe2 C48 109.3(3) yes . . .
C40 Fe2 C49 126.2(3) yes . . .
C41 Fe2 C42 40.2(2) yes . . .
C41 Fe2 C43 67.7(2) yes . . .
C41 Fe2 C44 68.3(2) yes . . .
C41 Fe2 C45 155.4(3) yes . . .
C41 Fe2 C46 120.6(2) yes . . .
C41 Fe2 C47 108.1(2) yes . . .
C41 Fe2 C48 126.1(3) yes . . .
C41 Fe2 C49 163.1(3) yes . . .
C42 Fe2 C43 40.1(2) yes . . .
C42 Fe2 C44 67.9(2) yes . . .
C42 Fe2 C45 119.9(3) yes . . .
C42 Fe2 C46 106.3(3) yes . . .
C42 Fe2 C47 123.7(3) yes . . .
C42 Fe2 C48 161.5(3) yes . . .
C42 Fe2 C49 155.7(3) yes . . .
C43 Fe2 C44 40.5(3) yes . . .
C43 Fe2 C45 106.5(3) yes . . .
C43 Fe2 C46 122.9(3) yes . . .
C43 Fe2 C47 159.4(3) yes . . .
C43 Fe2 C48 157.7(3) yes . . .
C43 Fe2 C49 121.6(3) yes . . .
C44 Fe2 C45 123.9(3) yes . . .
C44 Fe2 C46 160.0(3) yes . . .
C44 Fe2 C47 158.8(3) yes . . .
C44 Fe2 C48 123.3(3) yes . . .
C44 Fe2 C49 108.7(3) yes . . .
C45 Fe2 C46 40.9(3) yes . . .
C45 Fe2 C47 68.4(3) yes . . .
C45 Fe2 C48 68.2(3) yes . . .
C45 Fe2 C49 40.4(3) yes . . .
C46 Fe2 C47 40.2(3) yes . . .
C46 Fe2 C48 68.1(3) yes . . .
C46 Fe2 C49 68.1(3) yes . . .
C47 Fe2 C48 40.8(3) yes . . .
C47 Fe2 C49 68.3(3) yes . . .
C48 Fe2 C49 40.5(3) yes . . .
C27 Fe3 C28 41.1(2) yes . . .
C27 Fe3 C29 67.9(3) yes . . .
C27 Fe3 C30 69.1(3) yes . . .
C27 Fe3 C31 41.5(2) yes . . .
C27 Fe3 C32 104.2(3) yes . . .
C27 Fe3 C33 115.4(3) yes . . .
C27 Fe3 C34 151.4(3) yes . . .
C27 Fe3 C35 163.7(3) yes . . .
C27 Fe3 C36 124.7(3) yes . . .
C28 Fe3 C29 39.9(3) yes . . .
C28 Fe3 C30 68.5(3) yes . . .
C28 Fe3 C31 69.3(2) yes . . .
C28 Fe3 C32 118.3(3) yes . . .
C28 Fe3 C33 151.1(3) yes . . .
C28 Fe3 C34 167.0(3) yes . . .
C28 Fe3 C35 129.5(3) yes . . .
C28 Fe3 C36 109.2(3) yes . . .
C29 Fe3 C30 40.3(2) yes . . .
C29 Fe3 C31 68.1(2) yes . . .
C29 Fe3 C32 154.5(3) yes . . .
C29 Fe3 C33 165.1(3) yes . . .
C29 Fe3 C34 130.5(3) yes . . .
C29 Fe3 C35 113.8(3) yes . . .
C29 Fe3 C36 124.0(3) yes . . .
C30 Fe3 C31 41.0(3) yes . . .
C30 Fe3 C32 161.6(3) yes . . .
C30 Fe3 C33 125.8(3) yes . . .
C30 Fe3 C34 109.5(3) yes . . .
C30 Fe3 C35 123.5(3) yes . . .
C30 Fe3 C36 157.9(3) yes . . .
C31 Fe3 C32 122.9(3) yes . . .
C31 Fe3 C33 104.2(3) yes . . .
C31 Fe3 C34 118.2(3) yes . . .
C31 Fe3 C35 154.8(3) yes . . .
C31 Fe3 C36 160.6(3) yes . . .
C32 Fe3 C33 40.3(3) yes . . .
C32 Fe3 C34 67.8(3) yes . . .
C32 Fe3 C35 67.0(3) yes . . .
C32 Fe3 C36 39.6(3) yes . . .
C33 Fe3 C34 40.7(3) yes . . .
C33 Fe3 C35 67.4(3) yes . . .
C33 Fe3 C36 67.2(3) yes . . .
C34 Fe3 C35 40.0(3) yes . . .
C34 Fe3 C36 67.5(3) yes . . .
C35 Fe3 C36 39.9(3) yes . . .
O5 Mn4 O6 88.29(17) yes . . .
O5 Mn4 O7 86.57(17) yes . . .
O5 Mn4 O8 172.84(18) yes . . .
O5 Mn4 O9 93.99(17) yes . . .
O5 Mn4 O10 87.69(18) yes . . .
O6 Mn4 O7 95.81(18) yes . . .
O6 Mn4 O8 89.41(17) yes . . .
O6 Mn4 O9 87.37(18) yes . . .
O6 Mn4 O10 172.56(18) yes . . .
O7 Mn4 O8 86.92(18) yes . . .
O7 Mn4 O9 176.79(18) yes . . .
O7 Mn4 O10 90.20(18) yes . . .
O8 Mn4 O9 92.68(17) yes . . .
O8 Mn4 O10 95.30(19) yes . . .
O9 Mn4 O10 86.67(18) yes . . .
Mn4 O5 C39 127.8(4) yes . . .
Mn4 O6 C37 128.8(4) yes . . .
Mn4 O7 C24 127.8(4) yes . . .
Mn4 O8 C26 127.1(4) yes . . .
Mn4 O9 C11 127.2(4) yes . . .
Mn4 O10 C13 126.6(4) yes . . .
O9 C11 C12 123.2(6) yes . . .
O9 C11 C14 114.3(5) yes . . .
C12 C11 C14 122.4(6) yes . . .
C11 C12 C13 126.1(7) yes . . .
O10 C13 C12 123.6(6) yes . . .
O10 C13 C55 116.3(6) yes . . .
C12 C13 C55 119.8(6) yes . . .
Fe1 C14 C11 118.5(5) yes . . .
Fe1 C14 C15 69.7(4) yes . . .
Fe1 C14 C18 70.5(4) yes . . .
C11 C14 C15 126.7(6) yes . . .
C11 C14 C18 124.6(6) yes . . .
C15 C14 C18 108.1(5) yes . . .
Fe1 C15 C14 69.1(4) yes . . .
Fe1 C15 C16 70.5(4) yes . . .
C14 C15 C16 108.2(6) yes . . .
Fe1 C16 C15 68.7(4) yes . . .
Fe1 C16 C17 70.0(4) yes . . .
C15 C16 C17 107.2(6) yes . . .
Fe1 C17 C16 69.9(4) yes . . .
Fe1 C17 C18 69.1(4) yes . . .
C16 C17 C18 109.0(5) yes . . .
Fe1 C18 C14 68.9(4) yes . . .
Fe1 C18 C17 70.1(4) yes . . .
C14 C18 C17 107.5(6) yes . . .
Fe1 C19 C20 69.8(4) yes . . .
Fe1 C19 C23 69.8(4) yes . . .
C20 C19 C23 107.7(6) yes . . .
Fe1 C20 C19 69.5(4) yes . . .
Fe1 C20 C21 69.0(4) yes . . .
C19 C20 C21 106.6(6) yes . . .
Fe1 C21 C20 70.1(4) yes . . .
Fe1 C21 C22 70.2(4) yes . . .
C20 C21 C22 109.0(6) yes . . .
Fe1 C22 C21 70.1(4) yes . . .
Fe1 C22 C23 69.8(4) yes . . .
C21 C22 C23 107.5(6) yes . . .
Fe1 C23 C19 70.4(4) yes . . .
Fe1 C23 C22 69.7(4) yes . . .
C19 C23 C22 109.2(6) yes . . .
O7 C24 C25 124.5(6) yes . . .
O7 C24 C50 114.4(6) yes . . .
C25 C24 C50 121.0(6) yes . . .
C24 C25 C26 123.6(5) yes . . .
O8 C26 C25 124.8(6) yes . . .
O8 C26 C27 115.5(5) yes . . .
C25 C26 C27 119.8(5) yes . . .
Fe3 C27 C26 117.0(4) yes . . .
Fe3 C27 C28 69.6(3) yes . . .
Fe3 C27 C31 69.5(3) yes . . .
C26 C27 C28 129.0(5) yes . . .
C26 C27 C31 122.2(5) yes . . .
C28 C27 C31 107.7(5) yes . . .
Fe3 C28 C27 69.3(3) yes . . .
Fe3 C28 C29 71.5(4) yes . . .
C27 C28 C29 108.2(5) yes . . .
Fe3 C29 C28 68.5(4) yes . . .
Fe3 C29 C30 69.1(4) yes . . .
C28 C29 C30 109.1(6) yes . . .
Fe3 C30 C29 70.6(4) yes . . .
Fe3 C30 C31 68.9(4) yes . . .
C29 C30 C31 107.6(6) yes . . .
Fe3 C31 C27 69.0(3) yes . . .
Fe3 C31 C30 70.2(4) yes . . .
C27 C31 C30 107.4(5) yes . . .
Fe3 C32 C33 69.0(4) yes . . .
Fe3 C32 C36 70.3(4) yes . . .
C33 C32 C36 108.0(6) yes . . .
Fe3 C33 C32 70.7(4) yes . . .
Fe3 C33 C34 69.8(4) yes . . .
C32 C33 C34 107.9(6) yes . . .
Fe3 C34 C33 69.5(4) yes . . .
Fe3 C34 C35 70.9(4) yes . . .
C33 C34 C35 107.6(7) yes . . .
Fe3 C35 C34 69.1(4) yes . . .
Fe3 C35 C36 69.9(4) yes . . .
C34 C35 C36 108.1(7) yes . . .
Fe3 C36 C32 70.2(4) yes . . .
Fe3 C36 C35 70.2(4) yes . . .
C32 C36 C35 108.5(6) yes . . .
O6 C37 C38 125.2(6) yes . . .
O6 C37 C56 114.8(6) yes . . .
C38 C37 C56 120.0(6) yes . . .
C37 C38 C39 124.4(6) yes . . .
O5 C39 C38 125.0(6) yes . . .
O5 C39 C40 115.1(5) yes . . .
C38 C39 C40 119.9(5) yes . . .
Fe2 C40 C39 125.3(4) yes . . .
Fe2 C40 C41 69.7(3) yes . . .
Fe2 C40 C44 68.7(3) yes . . .
C39 C40 C41 125.9(5) yes . . .
C39 C40 C44 127.6(5) yes . . .
C41 C40 C44 106.4(5) yes . . .
Fe2 C41 C40 69.7(3) yes . . .
Fe2 C41 C42 69.0(4) yes . . .
C40 C41 C42 108.3(5) yes . . .
Fe2 C42 C41 70.7(4) yes . . .
Fe2 C42 C43 70.5(4) yes . . .
C41 C42 C43 109.2(5) yes . . .
Fe2 C43 C42 69.4(4) yes . . .
Fe2 C43 C44 69.4(3) yes . . .
C42 C43 C44 108.0(6) yes . . .
Fe2 C44 C40 69.9(3) yes . . .
Fe2 C44 C43 70.1(3) yes . . .
C40 C44 C43 108.0(5) yes . . .
Fe2 C45 C46 69.7(4) yes . . .
Fe2 C45 C49 69.3(4) yes . . .
C46 C45 C49 107.4(6) yes . . .
Fe2 C46 C45 69.4(4) yes . . .
Fe2 C46 C47 69.5(4) yes . . .
C45 C46 C47 108.0(6) yes . . .
Fe2 C47 C46 70.3(4) yes . . .
Fe2 C47 C48 69.8(4) yes . . .
C46 C47 C48 108.2(6) yes . . .
Fe2 C48 C47 69.4(4) yes . . .
Fe2 C48 C49 69.3(4) yes . . .
C47 C48 C49 107.5(6) yes . . .
Fe2 C49 C45 70.3(4) yes . . .
Fe2 C49 C48 70.2(4) yes . . .
C45 C49 C48 108.9(6) yes . . .
C24 C50 C51 109.5(5) yes . . .
C24 C50 C53 109.2(6) yes . . .
C51 C50 C53 114.2(6) yes . . .
C50 C51 C52 115.6(6) yes . . .
C50 C53 C54 116.9(8) yes . . .
C13 C55 C62 110.8(8) yes . . .
C13 C55 C63 109.9(6) yes . . .
C62 C55 C63 113.5(7) yes . . .
C37 C56 C58 113.1(7) yes . . .
C37 C56 C59 111.4(6) yes . . .
C58 C56 C59 122.6(8) yes . . .
C56 C58 C57 122.0(9) yes . . .
C56 C59 C60 126.8(9) yes . . .
C55 C62 C61 114.1(9) yes . . .
C55 C63 C64 114.1(8) yes . . .
C11 C12 H12 116.950 no . . .
C13 C12 H12 116.951 no . . .
Fe1 C15 H15 125.878 no . . .
C14 C15 H15 125.868 no . . .
C16 C15 H15 125.892 no . . .
Fe1 C16 H16 126.386 no . . .
C15 C16 H16 126.382 no . . .
C17 C16 H16 126.380 no . . .
Fe1 C17 H17 125.498 no . . .
C16 C17 H17 125.496 no . . .
C18 C17 H17 125.493 no . . .
Fe1 C18 H18 126.279 no . . .
C14 C18 H18 126.268 no . . .
C17 C18 H18 126.281 no . . .
Fe1 C19 H19 126.146 no . . .
C20 C19 H19 126.136 no . . .
C23 C19 H19 126.136 no . . .
Fe1 C20 H20 126.702 no . . .
C19 C20 H20 126.707 no . . .
C21 C20 H20 126.700 no . . .
Fe1 C21 H21 125.718 no . . .
C20 C21 H21 125.487 no . . .
C22 C21 H21 125.478 no . . .
Fe1 C22 H22 125.473 no . . .
C21 C22 H22 126.257 no . . .
C23 C22 H22 126.253 no . . .
Fe1 C23 H23 126.111 no . . .
C19 C23 H23 125.432 no . . .
C22 C23 H23 125.417 no . . .
C24 C25 H25 118.219 no . . .
C26 C25 H25 118.216 no . . .
Fe3 C28 H28 124.881 no . . .
C27 C28 H28 125.905 no . . .
C29 C28 H28 125.915 no . . .
Fe3 C29 H29 128.541 no . . .
C28 C29 H29 125.457 no . . .
C30 C29 H29 125.463 no . . .
Fe3 C30 H30 126.206 no . . .
C29 C30 H30 126.212 no . . .
C31 C30 H30 126.189 no . . .
Fe3 C31 H31 126.304 no . . .
C27 C31 H31 126.306 no . . .
C30 C31 H31 126.304 no . . .
Fe3 C32 H32 126.018 no . . .
C33 C32 H32 126.019 no . . .
C36 C32 H32 126.024 no . . .
Fe3 C33 H33 126.031 no . . .
C32 C33 H33 126.039 no . . .
C34 C33 H33 126.036 no . . .
Fe3 C34 H34 124.933 no . . .
C33 C34 H34 126.218 no . . .
C35 C34 H34 126.228 no . . .
Fe3 C35 H35 126.635 no . . .
C34 C35 H35 125.980 no . . .
C36 C35 H35 125.969 no . . .
Fe3 C36 H36 125.472 no . . .
C32 C36 H36 125.749 no . . .
C35 C36 H36 125.740 no . . .
C37 C38 H38 117.800 no . . .
C39 C38 H38 117.792 no . . .
Fe2 C41 H41 125.821 no . . .
C40 C41 H41 125.829 no . . .
C42 C41 H41 125.812 no . . .
Fe2 C42 H42 124.930 no . . .
C41 C42 H42 125.420 no . . .
C43 C42 H42 125.408 no . . .
Fe2 C43 H43 126.739 no . . .
C42 C43 H43 126.004 no . . .
C44 C43 H43 125.999 no . . .
Fe2 C44 H44 125.979 no . . .
C40 C44 H44 125.983 no . . .
C43 C44 H44 125.975 no . . .
Fe2 C45 H45 126.311 no . . .
C46 C45 H45 126.327 no . . .
C49 C45 H45 126.299 no . . .
Fe2 C46 H46 126.008 no . . .
C45 C46 H46 125.999 no . . .
C47 C46 H46 126.011 no . . .
Fe2 C47 H47 125.617 no . . .
C46 C47 H47 125.907 no . . .
C48 C47 H47 125.901 no . . .
Fe2 C48 H48 126.585 no . . .
C47 C48 H48 126.230 no . . .
C49 C48 H48 126.249 no . . .
Fe2 C49 H49 125.494 no . . .
C45 C49 H49 125.545 no . . .
C48 C49 H49 125.535 no . . .
C24 C50 H50 107.921 no . . .
C51 C50 H50 107.920 no . . .
C53 C50 H50 107.923 no . . .
C50 C51 H51A 108.361 no . . .
C50 C51 H51B 108.367 no . . .
C52 C51 H51A 108.369 no . . .
C52 C51 H51B 108.370 no . . .
H51A C51 H51B 107.443 no . . .
C51 C52 H52A 109.473 no . . .
C51 C52 H52B 109.473 no . . .
C51 C52 H52C 109.475 no . . .
H52A C52 H52B 109.478 no . . .
H52A C52 H52C 109.460 no . . .
H52B C52 H52C 109.468 no . . .
C50 C53 H53A 108.059 no . . .
C50 C53 H53B 108.068 no . . .
C54 C53 H53A 108.063 no . . .
C54 C53 H53B 108.069 no . . .
H53A C53 H53B 107.273 no . . .
C53 C54 H54A 109.467 no . . .
C53 C54 H54B 109.467 no . . .
C53 C54 H54C 109.474 no . . .
H54A C54 H54B 109.470 no . . .
H54A C54 H54C 109.475 no . . .
H54B C54 H54C 109.475 no . . .
C13 C55 H55 107.475 no . . .
C62 C55 H55 107.466 no . . .
C63 C55 H55 107.484 no . . .
C37 C56 H56 102.089 no . . .
C58 C56 H56 102.081 no . . .
C59 C56 H56 102.089 no . . .
C58 C57 H57A 109.476 no . . .
C58 C57 H57B 109.460 no . . .
C58 C57 H57C 109.471 no . . .
H57A C57 H57B 109.480 no . . .
H57A C57 H57C 109.473 no . . .
H57B C57 H57C 109.468 no . . .
C56 C58 H58A 106.819 no . . .
C56 C58 H58B 106.825 no . . .
C57 C58 H58A 106.812 no . . .
C57 C58 H58B 106.815 no . . .
H58A C58 H58B 106.652 no . . .
C56 C59 H59A 105.629 no . . .
C56 C59 H59B 105.626 no . . .
C60 C59 H59A 105.614 no . . .
C60 C59 H59B 105.609 no . . .
H59A C59 H59B 106.124 no . . .
C59 C60 H60A 109.479 no . . .
C59 C60 H60B 109.481 no . . .
C59 C60 H60C 109.477 no . . .
H60A C60 H60B 109.465 no . . .
H60A C60 H60C 109.462 no . . .
H60B C60 H60C 109.463 no . . .
C62 C61 H61A 109.473 no . . .
C62 C61 H61B 109.473 no . . .
C62 C61 H61C 109.462 no . . .
H61A C61 H61B 109.478 no . . .
H61A C61 H61C 109.472 no . . .
H61B C61 H61C 109.469 no . . .
C55 C62 H62A 108.715 no . . .
C55 C62 H62B 108.716 no . . .
C61 C62 H62A 108.723 no . . .
C61 C62 H62B 108.722 no . . .
H62A C62 H62B 107.639 no . . .
C55 C63 H63A 108.719 no . . .
C55 C63 H63B 108.719 no . . .
C64 C63 H63A 108.714 no . . .
C64 C63 H63B 108.720 no . . .
H63A C63 H63B 107.632 no . . .
C63 C64 H64A 109.468 no . . .
C63 C64 H64B 109.465 no . . .
C63 C64 H64C 109.474 no . . .
H64A C64 H64B 109.470 no . . .
H64A C64 H64C 109.475 no . . .
H64B C64 H64C 109.476 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
C14 Fe1 C15 C14 -0.0(3) no . . . .
C14 Fe1 C15 C16 -119.4(4) no . . . .
C15 Fe1 C14 C11 -121.6(6) no . . . .
C15 Fe1 C14 C15 0.0(3) no . . . .
C15 Fe1 C14 C18 118.8(4) no . . . .
C14 Fe1 C16 C15 38.0(2) no . . . .
C14 Fe1 C16 C17 -80.8(3) no . . . .
C16 Fe1 C14 C11 -159.2(5) no . . . .
C16 Fe1 C14 C15 -37.6(2) no . . . .
C16 Fe1 C14 C18 81.3(3) no . . . .
C14 Fe1 C17 C16 82.8(3) no . . . .
C14 Fe1 C17 C18 -37.9(3) no . . . .
C17 Fe1 C14 C11 157.5(5) no . . . .
C17 Fe1 C14 C15 -80.8(3) no . . . .
C17 Fe1 C14 C18 38.0(3) no . . . .
C14 Fe1 C18 C14 0.0(3) no . . . .
C14 Fe1 C18 C17 118.8(5) no . . . .
C18 Fe1 C14 C11 119.5(6) no . . . .
C18 Fe1 C14 C15 -118.8(5) no . . . .
C18 Fe1 C14 C18 0.0(3) no . . . .
C14 Fe1 C19 C20 -123.4(3) no . . . .
C14 Fe1 C19 C23 117.9(3) no . . . .
C19 Fe1 C14 C11 -3.7(5) no . . . .
C19 Fe1 C14 C15 117.9(3) no . . . .
C19 Fe1 C14 C18 -123.2(3) no . . . .
C14 Fe1 C20 C19 74.6(4) no . . . .
C14 Fe1 C20 C21 -167.3(3) no . . . .
C20 Fe1 C14 C11 -44.5(6) no . . . .
C20 Fe1 C14 C15 77.1(4) no . . . .
C20 Fe1 C14 C18 -164.0(3) no . . . .
C14 Fe1 C22 C21 -161.9(5) no . . . .
C14 Fe1 C22 C23 -43.6(7) no . . . .
C22 Fe1 C14 C11 68.3(8) no . . . .
C22 Fe1 C14 C15 -170.0(5) no . . . .
C22 Fe1 C14 C18 -51.2(7) no . . . .
C14 Fe1 C23 C19 -78.8(3) no . . . .
C14 Fe1 C23 C22 161.0(2) no . . . .
C23 Fe1 C14 C11 37.1(5) no . . . .
C23 Fe1 C14 C15 158.7(2) no . . . .
C23 Fe1 C14 C18 -82.4(3) no . . . .
C15 Fe1 C16 C15 0.0(3) no . . . .
C15 Fe1 C16 C17 -118.8(5) no . . . .
C16 Fe1 C15 C14 119.4(5) no . . . .
C16 Fe1 C15 C16 0.0(3) no . . . .
C15 Fe1 C17 C16 38.2(3) no . . . .
C15 Fe1 C17 C18 -82.5(3) no . . . .
C17 Fe1 C15 C14 81.8(3) no . . . .
C17 Fe1 C15 C16 -37.6(3) no . . . .
C15 Fe1 C18 C14 -38.3(3) no . . . .
C15 Fe1 C18 C17 80.5(3) no . . . .
C18 Fe1 C15 C14 37.8(2) no . . . .
C18 Fe1 C15 C16 -81.6(3) no . . . .
C15 Fe1 C19 C20 -80.9(3) no . . . .
C15 Fe1 C19 C23 160.4(3) no . . . .
C19 Fe1 C15 C14 -79.6(3) no . . . .
C19 Fe1 C15 C16 161.0(3) no . . . .
C15 Fe1 C20 C19 116.9(3) no . . . .
C15 Fe1 C20 C21 -125.1(3) no . . . .
C20 Fe1 C15 C14 -121.9(3) no . . . .
C20 Fe1 C15 C16 118.7(3) no . . . .
C15 Fe1 C21 C20 74.1(4) no . . . .
C15 Fe1 C21 C22 -166.0(3) no . . . .
C21 Fe1 C15 C14 -163.1(3) no . . . .
C21 Fe1 C15 C16 77.5(4) no . . . .
C15 Fe1 C23 C19 -43.9(7) no . . . .
C15 Fe1 C23 C22 -164.2(5) no . . . .
C23 Fe1 C15 C14 -48.6(7) no . . . .
C23 Fe1 C15 C16 -168.0(5) no . . . .
C16 Fe1 C17 C16 0.0(3) no . . . .
C16 Fe1 C17 C18 -120.7(5) no . . . .
C17 Fe1 C16 C15 118.8(4) no . . . .
C17 Fe1 C16 C17 0.0(3) no . . . .
C16 Fe1 C18 C14 -82.3(3) no . . . .
C16 Fe1 C18 C17 36.5(3) no . . . .
C18 Fe1 C16 C15 81.7(3) no . . . .
C18 Fe1 C16 C17 -37.1(2) no . . . .
C16 Fe1 C19 C20 -49.0(7) no . . . .
C16 Fe1 C19 C23 -167.7(5) no . . . .
C19 Fe1 C16 C15 -44.3(7) no . . . .
C19 Fe1 C16 C17 -163.1(5) no . . . .
C16 Fe1 C20 C19 159.2(3) no . . . .
C16 Fe1 C20 C21 -82.8(4) no . . . .
C20 Fe1 C16 C15 -79.5(3) no . . . .
C20 Fe1 C16 C17 161.7(3) no . . . .
C16 Fe1 C21 C20 116.6(3) no . . . .
C16 Fe1 C21 C22 -123.5(3) no . . . .
C21 Fe1 C16 C15 -122.9(3) no . . . .
C21 Fe1 C16 C17 118.3(3) no . . . .
C16 Fe1 C22 C21 76.2(4) no . . . .
C16 Fe1 C22 C23 -165.5(2) no . . . .
C22 Fe1 C16 C15 -163.9(3) no . . . .
C22 Fe1 C16 C17 77.4(4) no . . . .
C17 Fe1 C18 C14 -118.8(5) no . . . .
C17 Fe1 C18 C17 0.0(3) no . . . .
C18 Fe1 C17 C16 120.7(5) no . . . .
C18 Fe1 C17 C18 0.0(3) no . . . .
C17 Fe1 C20 C19 -169.4(6) no . . . .
C17 Fe1 C20 C21 -51.4(9) no . . . .
C20 Fe1 C17 C16 -43.5(8) no . . . .
C20 Fe1 C17 C18 -164.2(6) no . . . .
C17 Fe1 C21 C20 158.9(3) no . . . .
C17 Fe1 C21 C22 -81.2(4) no . . . .
C21 Fe1 C17 C16 -80.9(4) no . . . .
C21 Fe1 C17 C18 158.4(3) no . . . .
C17 Fe1 C22 C21 118.0(3) no . . . .
C17 Fe1 C22 C23 -123.7(3) no . . . .
C22 Fe1 C17 C16 -122.9(3) no . . . .
C22 Fe1 C17 C18 116.4(3) no . . . .
C17 Fe1 C23 C19 -162.8(2) no . . . .
C17 Fe1 C23 C22 77.0(4) no . . . .
C23 Fe1 C17 C16 -165.1(2) no . . . .
C23 Fe1 C17 C18 74.2(4) no . . . .
C18 Fe1 C19 C20 -164.2(2) no . . . .
C18 Fe1 C19 C23 77.1(4) no . . . .
C19 Fe1 C18 C14 74.8(4) no . . . .
C19 Fe1 C18 C17 -166.4(3) no . . . .
C18 Fe1 C21 C20 -163.4(6) no . . . .
C18 Fe1 C21 C22 -43.5(9) no . . . .
C21 Fe1 C18 C14 -170.9(6) no . . . .
C21 Fe1 C18 C17 -52.1(8) no . . . .
C18 Fe1 C22 C21 161.4(3) no . . . .
C18 Fe1 C22 C23 -80.3(3) no . . . .
C22 Fe1 C18 C14 158.0(3) no . . . .
C22 Fe1 C18 C17 -83.2(4) no . . . .
C18 Fe1 C23 C19 -121.5(3) no . . . .
C18 Fe1 C23 C22 118.3(3) no . . . .
C23 Fe1 C18 C14 115.7(3) no . . . .
C23 Fe1 C18 C17 -125.5(3) no . . . .
C19 Fe1 C20 C19 0.0(3) no . . . .
C19 Fe1 C20 C21 118.0(5) no . . . .
C20 Fe1 C19 C20 0.0(3) no . . . .
C20 Fe1 C19 C23 -118.7(5) no . . . .
C19 Fe1 C21 C20 -38.3(3) no . . . .
C19 Fe1 C21 C22 81.6(3) no . . . .
C21 Fe1 C19 C20 38.5(3) no . . . .
C21 Fe1 C19 C23 -80.2(3) no . . . .
C19 Fe1 C22 C21 -81.7(3) no . . . .
C19 Fe1 C22 C23 36.6(3) no . . . .
C22 Fe1 C19 C20 81.4(3) no . . . .
C22 Fe1 C19 C23 -37.3(3) no . . . .
C19 Fe1 C23 C19 0.0(3) no . . . .
C19 Fe1 C23 C22 -120.2(5) no . . . .
C23 Fe1 C19 C20 118.7(5) no . . . .
C23 Fe1 C19 C23 0.0(3) no . . . .
C20 Fe1 C21 C20 0.0(3) no . . . .
C20 Fe1 C21 C22 119.9(6) no . . . .
C21 Fe1 C20 C19 -118.0(6) no . . . .
C21 Fe1 C20 C21 0.0(3) no . . . .
C20 Fe1 C22 C21 -37.7(3) no . . . .
C20 Fe1 C22 C23 80.6(3) no . . . .
C22 Fe1 C20 C19 -81.4(3) no . . . .
C22 Fe1 C20 C21 36.6(3) no . . . .
C20 Fe1 C23 C19 38.2(3) no . . . .
C20 Fe1 C23 C22 -82.1(3) no . . . .
C23 Fe1 C20 C19 -37.4(3) no . . . .
C23 Fe1 C20 C21 80.6(3) no . . . .
C21 Fe1 C22 C21 0.0(3) no . . . .
C21 Fe1 C22 C23 118.3(5) no . . . .
C22 Fe1 C21 C20 -119.9(5) no . . . .
C22 Fe1 C21 C22 0.0(3) no . . . .
C21 Fe1 C23 C19 82.7(3) no . . . .
C21 Fe1 C23 C22 -37.6(3) no . . . .
C23 Fe1 C21 C20 -81.5(3) no . . . .
C23 Fe1 C21 C22 38.4(3) no . . . .
C22 Fe1 C23 C19 120.2(5) no . . . .
C22 Fe1 C23 C22 0.0(3) no . . . .
C23 Fe1 C22 C21 -118.3(5) no . . . .
C23 Fe1 C22 C23 0.0(3) no . . . .
C40 Fe2 C41 C40 0.0(2) no . . . .
C40 Fe2 C41 C42 -120.0(4) no . . . .
C41 Fe2 C40 C39 -120.3(6) no . . . .
C41 Fe2 C40 C41 0.0(2) no . . . .
C41 Fe2 C40 C44 117.8(4) no . . . .
C40 Fe2 C42 C41 37.3(2) no . . . .
C40 Fe2 C42 C43 -82.3(3) no . . . .
C42 Fe2 C40 C39 -157.3(5) no . . . .
C42 Fe2 C40 C41 -37.0(2) no . . . .
C42 Fe2 C40 C44 80.8(3) no . . . .
C40 Fe2 C43 C42 81.2(3) no . . . .
C40 Fe2 C43 C44 -38.4(2) no . . . .
C43 Fe2 C40 C39 159.4(5) no . . . .
C43 Fe2 C40 C41 -80.2(3) no . . . .
C43 Fe2 C40 C44 37.6(2) no . . . .
C40 Fe2 C44 C40 0.0(2) no . . . .
C40 Fe2 C44 C43 118.9(4) no . . . .
C44 Fe2 C40 C39 121.8(6) no . . . .
C44 Fe2 C40 C41 -117.8(4) no . . . .
C44 Fe2 C40 C44 -0.0(3) no . . . .
C40 Fe2 C46 C45 169.9(5) no . . . .
C40 Fe2 C46 C47 50.3(7) no . . . .
C46 Fe2 C40 C39 -76.3(8) no . . . .
C46 Fe2 C40 C41 44.1(7) no . . . .
C46 Fe2 C40 C44 161.9(5) no . . . .
C40 Fe2 C47 C46 -158.6(2) no . . . .
C40 Fe2 C47 C48 82.4(3) no . . . .
C47 Fe2 C40 C39 -40.2(5) no . . . .
C47 Fe2 C40 C41 80.1(3) no . . . .
C47 Fe2 C40 C44 -162.1(2) no . . . .
C40 Fe2 C48 C47 -117.4(3) no . . . .
C40 Fe2 C48 C49 123.6(3) no . . . .
C48 Fe2 C40 C39 3.1(5) no . . . .
C48 Fe2 C40 C41 123.4(3) no . . . .
C48 Fe2 C40 C44 -118.8(3) no . . . .
C40 Fe2 C49 C45 163.4(2) no . . . .
C40 Fe2 C49 C48 -77.0(4) no . . . .
C49 Fe2 C40 C39 45.2(5) no . . . .
C49 Fe2 C40 C41 165.5(3) no . . . .
C49 Fe2 C40 C44 -76.7(4) no . . . .
C41 Fe2 C42 C41 0.0(2) no . . . .
C41 Fe2 C42 C43 -119.5(4) no . . . .
C42 Fe2 C41 C40 120.0(4) no . . . .
C42 Fe2 C41 C42 0.0(3) no . . . .
C41 Fe2 C43 C42 37.4(2) no . . . .
C41 Fe2 C43 C44 -82.2(3) no . . . .
C43 Fe2 C41 C40 82.8(3) no . . . .
C43 Fe2 C41 C42 -37.3(2) no . . . .
C41 Fe2 C44 C40 -38.2(2) no . . . .
C41 Fe2 C44 C43 80.7(3) no . . . .
C44 Fe2 C41 C40 39.0(2) no . . . .
C44 Fe2 C41 C42 -81.1(3) no . . . .
C41 Fe2 C45 C46 49.3(7) no . . . .
C41 Fe2 C45 C49 168.0(5) no . . . .
C45 Fe2 C41 C40 163.7(5) no . . . .
C45 Fe2 C41 C42 43.7(7) no . . . .
C41 Fe2 C46 C45 -158.5(2) no . . . .
C41 Fe2 C46 C47 82.0(3) no . . . .
C46 Fe2 C41 C40 -161.1(3) no . . . .
C46 Fe2 C41 C42 78.9(3) no . . . .
C41 Fe2 C47 C46 -116.3(3) no . . . .
C41 Fe2 C47 C48 124.7(3) no . . . .
C47 Fe2 C41 C40 -118.8(3) no . . . .
C47 Fe2 C41 C42 121.2(3) no . . . .
C41 Fe2 C48 C47 -75.2(4) no . . . .
C41 Fe2 C48 C49 165.8(2) no . . . .
C48 Fe2 C41 C40 -77.1(3) no . . . .
C48 Fe2 C41 C42 162.8(3) no . . . .
C42 Fe2 C43 C42 0.0(3) no . . . .
C42 Fe2 C43 C44 -119.6(5) no . . . .
C43 Fe2 C42 C41 119.5(5) no . . . .
C43 Fe2 C42 C43 0.0(3) no . . . .
C42 Fe2 C44 C40 -81.7(3) no . . . .
C42 Fe2 C44 C43 37.2(2) no . . . .
C44 Fe2 C42 C41 82.0(3) no . . . .
C44 Fe2 C42 C43 -37.5(3) no . . . .
C42 Fe2 C45 C46 80.3(3) no . . . .
C42 Fe2 C45 C49 -161.0(2) no . . . .
C45 Fe2 C42 C41 -160.6(3) no . . . .
C45 Fe2 C42 C43 79.9(3) no . . . .
C42 Fe2 C46 C45 -117.1(3) no . . . .
C42 Fe2 C46 C47 123.3(3) no . . . .
C46 Fe2 C42 C41 -118.4(3) no . . . .
C46 Fe2 C42 C43 122.1(3) no . . . .
C42 Fe2 C47 C46 -74.6(4) no . . . .
C42 Fe2 C47 C48 166.4(3) no . . . .
C47 Fe2 C42 C41 -77.9(4) no . . . .
C47 Fe2 C42 C43 162.6(3) no . . . .
C42 Fe2 C49 C45 43.1(8) no . . . .
C42 Fe2 C49 C48 162.7(5) no . . . .
C49 Fe2 C42 C41 168.7(5) no . . . .
C49 Fe2 C42 C43 49.2(7) no . . . .
C43 Fe2 C44 C40 -118.9(4) no . . . .
C43 Fe2 C44 C43 0.0(3) no . . . .
C44 Fe2 C43 C42 119.6(5) no . . . .
C44 Fe2 C43 C44 0.0(3) no . . . .
C43 Fe2 C45 C46 121.6(3) no . . . .
C43 Fe2 C45 C49 -119.7(3) no . . . .
C45 Fe2 C43 C42 -117.2(3) no . . . .
C45 Fe2 C43 C44 123.3(3) no . . . .
C43 Fe2 C46 C45 -76.6(3) no . . . .
C43 Fe2 C46 C47 163.9(2) no . . . .
C46 Fe2 C43 C42 -75.6(4) no . . . .
C46 Fe2 C43 C44 164.9(3) no . . . .
C43 Fe2 C47 C46 -41.4(8) no . . . .
C43 Fe2 C47 C48 -160.5(6) no . . . .
C47 Fe2 C43 C42 -45.0(8) no . . . .
C47 Fe2 C43 C44 -164.5(6) no . . . .
C43 Fe2 C48 C47 161.9(6) no . . . .
C43 Fe2 C48 C49 42.8(8) no . . . .
C48 Fe2 C43 C42 170.3(6) no . . . .
C48 Fe2 C43 C44 50.7(8) no . . . .
C43 Fe2 C49 C45 78.0(4) no . . . .
C43 Fe2 C49 C48 -162.4(2) no . . . .
C49 Fe2 C43 C42 -158.5(3) no . . . .
C49 Fe2 C43 C44 81.9(4) no . . . .
C44 Fe2 C45 C46 162.5(2) no . . . .
C44 Fe2 C45 C49 -78.8(4) no . . . .
C45 Fe2 C44 C40 166.2(3) no . . . .
C45 Fe2 C44 C43 -74.9(3) no . . . .
C44 Fe2 C46 C45 -46.9(8) no . . . .
C44 Fe2 C46 C47 -166.5(6) no . . . .
C46 Fe2 C44 C40 -158.7(6) no . . . .
C46 Fe2 C44 C43 -39.8(8) no . . . .
C44 Fe2 C47 C46 167.2(6) no . . . .
C44 Fe2 C47 C48 48.1(8) no . . . .
C47 Fe2 C44 C40 46.0(8) no . . . .
C47 Fe2 C44 C43 164.9(6) no . . . .
C44 Fe2 C48 C47 -161.2(2) no . . . .
C44 Fe2 C48 C49 79.7(4) no . . . .
C48 Fe2 C44 C40 81.6(3) no . . . .
C48 Fe2 C44 C43 -159.5(3) no . . . .
C44 Fe2 C49 C45 120.7(3) no . . . .
C44 Fe2 C49 C48 -119.7(3) no . . . .
C49 Fe2 C44 C40 124.0(3) no . . . .
C49 Fe2 C44 C43 -117.1(3) no . . . .
C45 Fe2 C46 C45 0.0(3) no . . . .
C45 Fe2 C46 C47 -119.5(5) no . . . .
C46 Fe2 C45 C46 0.0(3) no . . . .
C46 Fe2 C45 C49 118.7(5) no . . . .
C45 Fe2 C47 C46 37.8(3) no . . . .
C45 Fe2 C47 C48 -81.3(3) no . . . .
C47 Fe2 C45 C46 -37.2(3) no . . . .
C47 Fe2 C45 C49 81.5(3) no . . . .
C45 Fe2 C48 C47 81.7(3) no . . . .
C45 Fe2 C48 C49 -37.3(3) no . . . .
C48 Fe2 C45 C46 -81.3(3) no . . . .
C48 Fe2 C45 C49 37.4(3) no . . . .
C45 Fe2 C49 C45 0.0(3) no . . . .
C45 Fe2 C49 C48 119.6(5) no . . . .
C49 Fe2 C45 C46 -118.7(5) no . . . .
C49 Fe2 C45 C49 0.0(3) no . . . .
C46 Fe2 C47 C46 0.0(3) no . . . .
C46 Fe2 C47 C48 -119.0(5) no . . . .
C47 Fe2 C46 C45 119.5(5) no . . . .
C47 Fe2 C46 C47 0.0(3) no . . . .
C46 Fe2 C48 C47 37.5(3) no . . . .
C46 Fe2 C48 C49 -81.5(3) no . . . .
C48 Fe2 C46 C45 81.5(3) no . . . .
C48 Fe2 C46 C47 -38.0(3) no . . . .
C46 Fe2 C49 C45 -38.2(3) no . . . .
C46 Fe2 C49 C48 81.4(3) no . . . .
C49 Fe2 C46 C45 37.8(3) no . . . .
C49 Fe2 C46 C47 -81.8(3) no . . . .
C47 Fe2 C48 C47 0.0(3) no . . . .
C47 Fe2 C48 C49 -119.0(5) no . . . .
C48 Fe2 C47 C46 119.0(5) no . . . .
C48 Fe2 C47 C48 0.0(3) no . . . .
C47 Fe2 C49 C45 -81.7(3) no . . . .
C47 Fe2 C49 C48 37.9(3) no . . . .
C49 Fe2 C47 C46 81.4(3) no . . . .
C49 Fe2 C47 C48 -37.7(3) no . . . .
C48 Fe2 C49 C45 -119.6(5) no . . . .
C48 Fe2 C49 C48 0.0(3) no . . . .
C49 Fe2 C48 C47 119.0(5) no . . . .
C49 Fe2 C48 C49 0.0(3) no . . . .
C27 Fe3 C28 C27 0.0(3) no . . . .
C27 Fe3 C28 C29 -118.6(4) no . . . .
C28 Fe3 C27 C26 -124.3(5) no . . . .
C28 Fe3 C27 C28 0.0(3) no . . . .
C28 Fe3 C27 C31 119.0(4) no . . . .
C27 Fe3 C29 C28 38.5(2) no . . . .
C27 Fe3 C29 C30 -83.2(3) no . . . .
C29 Fe3 C27 C26 -161.8(4) no . . . .
C29 Fe3 C27 C28 -37.5(2) no . . . .
C29 Fe3 C27 C31 81.5(3) no . . . .
C27 Fe3 C30 C29 80.1(3) no . . . .
C27 Fe3 C30 C31 -38.5(2) no . . . .
C30 Fe3 C27 C26 154.7(4) no . . . .
C30 Fe3 C27 C28 -80.9(3) no . . . .
C30 Fe3 C27 C31 38.1(2) no . . . .
C27 Fe3 C31 C27 0.0(3) no . . . .
C27 Fe3 C31 C30 118.6(4) no . . . .
C31 Fe3 C27 C26 116.6(5) no . . . .
C31 Fe3 C27 C28 -119.0(4) no . . . .
C31 Fe3 C27 C31 0.0(3) no . . . .
C27 Fe3 C32 C33 112.8(3) no . . . .
C27 Fe3 C32 C36 -128.0(3) no . . . .
C32 Fe3 C27 C26 -7.3(4) no . . . .
C32 Fe3 C27 C28 117.0(3) no . . . .
C32 Fe3 C27 C31 -124.0(3) no . . . .
C27 Fe3 C33 C32 -81.9(3) no . . . .
C27 Fe3 C33 C34 159.7(2) no . . . .
C33 Fe3 C27 C26 34.0(4) no . . . .
C33 Fe3 C27 C28 158.3(3) no . . . .
C33 Fe3 C27 C31 -82.6(3) no . . . .
C27 Fe3 C34 C33 -40.9(7) no . . . .
C27 Fe3 C34 C35 -158.9(4) no . . . .
C34 Fe3 C27 C26 62.2(7) no . . . .
C34 Fe3 C27 C28 -173.5(5) no . . . .
C34 Fe3 C27 C31 -54.5(7) no . . . .
C27 Fe3 C36 C32 68.3(4) no . . . .
C27 Fe3 C36 C35 -172.4(2) no . . . .
C36 Fe3 C27 C26 -45.0(5) no . . . .
C36 Fe3 C27 C28 79.4(3) no . . . .
C36 Fe3 C27 C31 -161.6(3) no . . . .
C28 Fe3 C29 C28 0.0(3) no . . . .
C28 Fe3 C29 C30 -121.8(5) no . . . .
C29 Fe3 C28 C27 118.6(4) no . . . .
C29 Fe3 C28 C29 0.0(3) no . . . .
C28 Fe3 C30 C29 35.9(3) no . . . .
C28 Fe3 C30 C31 -82.7(3) no . . . .
C30 Fe3 C28 C27 82.3(3) no . . . .
C30 Fe3 C28 C29 -36.2(2) no . . . .
C28 Fe3 C31 C27 -37.9(2) no . . . .
C28 Fe3 C31 C30 80.7(3) no . . . .
C31 Fe3 C28 C27 38.3(2) no . . . .
C31 Fe3 C28 C29 -80.3(3) no . . . .
C28 Fe3 C32 C33 154.4(2) no . . . .
C28 Fe3 C32 C36 -86.3(3) no . . . .
C32 Fe3 C28 C27 -78.8(3) no . . . .
C32 Fe3 C28 C29 162.6(2) no . . . .
C28 Fe3 C33 C32 -51.8(6) no . . . .
C28 Fe3 C33 C34 -170.2(4) no . . . .
C33 Fe3 C28 C27 -43.6(6) no . . . .
C33 Fe3 C28 C29 -162.1(4) no . . . .
C28 Fe3 C35 C34 -169.1(2) no . . . .
C28 Fe3 C35 C36 71.3(4) no . . . .
C35 Fe3 C28 C27 -161.2(3) no . . . .
C35 Fe3 C28 C29 80.2(4) no . . . .
C28 Fe3 C36 C32 111.5(3) no . . . .
C28 Fe3 C36 C35 -129.3(3) no . . . .
C36 Fe3 C28 C27 -121.1(3) no . . . .
C36 Fe3 C28 C29 120.3(3) no . . . .
C29 Fe3 C30 C29 0.0(3) no . . . .
C29 Fe3 C30 C31 -118.7(5) no . . . .
C30 Fe3 C29 C28 121.8(5) no . . . .
C30 Fe3 C29 C30 0.0(3) no . . . .
C29 Fe3 C31 C27 -80.9(3) no . . . .
C29 Fe3 C31 C30 37.7(2) no . . . .
C31 Fe3 C29 C28 83.4(3) no . . . .
C31 Fe3 C29 C30 -38.3(3) no . . . .
C29 Fe3 C32 C33 -179.1(5) no . . . .
C29 Fe3 C32 C36 -59.8(7) no . . . .
C32 Fe3 C29 C28 -37.7(7) no . . . .
C32 Fe3 C29 C30 -159.5(5) no . . . .
C29 Fe3 C34 C33 -163.0(3) no . . . .
C29 Fe3 C34 C35 78.9(4) no . . . .
C34 Fe3 C29 C28 -167.4(3) no . . . .
C34 Fe3 C29 C30 70.8(4) no . . . .
C29 Fe3 C35 C34 -125.4(3) no . . . .
C29 Fe3 C35 C36 115.1(3) no . . . .
C35 Fe3 C29 C28 -123.8(3) no . . . .
C35 Fe3 C29 C30 114.4(3) no . . . .
C29 Fe3 C36 C32 153.4(3) no . . . .
C29 Fe3 C36 C35 -87.4(4) no . . . .
C36 Fe3 C29 C28 -79.3(4) no . . . .
C36 Fe3 C29 C30 158.9(3) no . . . .
C30 Fe3 C31 C27 -118.6(4) no . . . .
C30 Fe3 C31 C30 0.0(3) no . . . .
C31 Fe3 C30 C29 118.7(5) no . . . .
C31 Fe3 C30 C31 0.0(3) no . . . .
C30 Fe3 C33 C32 -163.5(3) no . . . .
C30 Fe3 C33 C34 78.0(4) no . . . .
C33 Fe3 C30 C29 -172.9(3) no . . . .
C33 Fe3 C30 C31 68.4(4) no . . . .
C30 Fe3 C34 C33 -122.6(3) no . . . .
C30 Fe3 C34 C35 119.3(3) no . . . .
C34 Fe3 C30 C29 -130.4(3) no . . . .
C34 Fe3 C30 C31 111.0(3) no . . . .
C30 Fe3 C35 C34 -80.4(4) no . . . .
C30 Fe3 C35 C36 160.0(3) no . . . .
C35 Fe3 C30 C29 -88.1(4) no . . . .
C35 Fe3 C30 C31 153.2(3) no . . . .
C30 Fe3 C36 C32 -168.4(6) no . . . .
C30 Fe3 C36 C35 -49.2(9) no . . . .
C36 Fe3 C30 C29 -52.5(9) no . . . .
C36 Fe3 C30 C31 -171.1(6) no . . . .
C31 Fe3 C32 C33 71.9(4) no . . . .
C31 Fe3 C32 C36 -168.8(2) no . . . .
C32 Fe3 C31 C27 73.2(3) no . . . .
C32 Fe3 C31 C30 -168.3(3) no . . . .
C31 Fe3 C33 C32 -124.6(3) no . . . .
C31 Fe3 C33 C34 117.0(3) no . . . .
C33 Fe3 C31 C27 112.5(3) no . . . .
C33 Fe3 C31 C30 -128.9(3) no . . . .
C31 Fe3 C34 C33 -78.6(4) no . . . .
C31 Fe3 C34 C35 163.4(3) no . . . .
C34 Fe3 C31 C27 153.7(3) no . . . .
C34 Fe3 C31 C30 -87.7(3) no . . . .
C31 Fe3 C35 C34 -36.4(8) no . . . .
C31 Fe3 C35 C36 -155.9(5) no . . . .
C35 Fe3 C31 C27 179.4(5) no . . . .
C35 Fe3 C31 C30 -62.0(7) no . . . .
C32 Fe3 C33 C32 0.0(3) no . . . .
C32 Fe3 C33 C34 -118.4(5) no . . . .
C33 Fe3 C32 C33 0.0(3) no . . . .
C33 Fe3 C32 C36 119.3(5) no . . . .
C32 Fe3 C34 C33 37.9(3) no . . . .
C32 Fe3 C34 C35 -80.1(3) no . . . .
C34 Fe3 C32 C33 -38.2(3) no . . . .
C34 Fe3 C32 C36 81.0(3) no . . . .
C32 Fe3 C35 C34 82.4(3) no . . . .
C32 Fe3 C35 C36 -37.1(3) no . . . .
C35 Fe3 C32 C33 -81.8(3) no . . . .
C35 Fe3 C32 C36 37.5(3) no . . . .
C32 Fe3 C36 C32 0.0(3) no . . . .
C32 Fe3 C36 C35 119.2(5) no . . . .
C36 Fe3 C32 C33 -119.3(5) no . . . .
C36 Fe3 C32 C36 0.0(3) no . . . .
C33 Fe3 C34 C33 0.0(3) no . . . .
C33 Fe3 C34 C35 -118.0(5) no . . . .
C34 Fe3 C33 C32 118.4(5) no . . . .
C34 Fe3 C33 C34 0.0(3) no . . . .
C33 Fe3 C35 C34 38.5(3) no . . . .
C33 Fe3 C35 C36 -81.0(3) no . . . .
C35 Fe3 C33 C32 80.5(3) no . . . .
C35 Fe3 C33 C34 -37.9(3) no . . . .
C33 Fe3 C36 C32 -37.7(3) no . . . .
C33 Fe3 C36 C35 81.5(3) no . . . .
C36 Fe3 C33 C32 37.1(3) no . . . .
C36 Fe3 C33 C34 -81.4(3) no . . . .
C34 Fe3 C35 C34 0.0(3) no . . . .
C34 Fe3 C35 C36 -119.6(6) no . . . .
C35 Fe3 C34 C33 118.0(6) no . . . .
C35 Fe3 C34 C35 0.0(3) no . . . .
C34 Fe3 C36 C32 -82.0(3) no . . . .
C34 Fe3 C36 C35 37.3(3) no . . . .
C36 Fe3 C34 C33 80.8(3) no . . . .
C36 Fe3 C34 C35 -37.2(3) no . . . .
C35 Fe3 C36 C32 -119.2(5) no . . . .
C35 Fe3 C36 C35 0.0(3) no . . . .
C36 Fe3 C35 C34 119.6(5) no . . . .
C36 Fe3 C35 C36 0.0(3) no . . . .
O5 Mn4 O6 C37 7.0(4) no . . . .
O6 Mn4 O5 C39 -8.0(3) no . . . .
O5 Mn4 O7 C24 159.5(4) no . . . .
O7 Mn4 O5 C39 87.9(3) no . . . .
O5 Mn4 O9 C11 -63.0(4) no . . . .
O9 Mn4 O5 C39 -95.3(3) no . . . .
O5 Mn4 O10 C13 67.7(4) no . . . .
O10 Mn4 O5 C39 178.2(3) no . . . .
O6 Mn4 O7 C24 -112.5(4) no . . . .
O7 Mn4 O6 C37 -79.4(4) no . . . .
O6 Mn4 O8 C26 118.3(4) no . . . .
O8 Mn4 O6 C37 -166.2(4) no . . . .
O6 Mn4 O9 C11 -151.1(4) no . . . .
O9 Mn4 O6 C37 101.1(4) no . . . .
O7 Mn4 O8 C26 22.4(4) no . . . .
O8 Mn4 O7 C24 -23.4(3) no . . . .
O7 Mn4 O10 C13 154.3(4) no . . . .
O10 Mn4 O7 C24 71.9(4) no . . . .
O8 Mn4 O9 C11 119.6(3) no . . . .
O9 Mn4 O8 C26 -154.4(4) no . . . .
O8 Mn4 O10 C13 -118.8(4) no . . . .
O10 Mn4 O8 C26 -67.5(4) no . . . .
O9 Mn4 O10 C13 -26.4(4) no . . . .
O10 Mn4 O9 C11 24.4(4) no . . . .
Mn4 O5 C39 C38 8.0(8) no . . . .
Mn4 O5 C39 C40 -170.9(3) no . . . .
Mn4 O6 C37 C38 -5.9(8) no . . . .
Mn4 O6 C37 C56 172.3(3) no . . . .
Mn4 O7 C24 C25 16.8(8) no . . . .
Mn4 O7 C24 C50 -161.2(3) no . . . .
Mn4 O8 C26 C25 -14.8(8) no . . . .
Mn4 O8 C26 C27 165.2(3) no . . . .
Mn4 O9 C11 C12 -17.3(9) no . . . .
Mn4 O9 C11 C14 160.3(3) no . . . .
Mn4 O10 C13 C12 21.3(10) no . . . .
Mn4 O10 C13 C55 -151.6(4) no . . . .
O9 C11 C12 C13 1.0(11) no . . . .
O9 C11 C14 Fe1 -97.2(6) no . . . .
O9 C11 C14 C15 177.8(5) no . . . .
O9 C11 C14 C18 -12.2(9) no . . . .
C12 C11 C14 Fe1 80.4(8) no . . . .
C12 C11 C14 C15 -4.6(11) no . . . .
C12 C11 C14 C18 165.4(6) no . . . .
C14 C11 C12 C13 -176.4(6) no . . . .
C11 C12 C13 O10 -3.3(12) no . . . .
C11 C12 C13 C55 169.5(6) no . . . .
O10 C13 C55 C62 -59.0(8) no . . . .
O10 C13 C55 C63 67.2(8) no . . . .
C12 C13 C55 C62 127.7(7) no . . . .
C12 C13 C55 C63 -106.1(7) no . . . .
Fe1 C14 C15 Fe1 0.00(3) no . . . .
Fe1 C14 C15 C16 59.9(4) no . . . .
Fe1 C14 C18 Fe1 0.00(3) no . . . .
Fe1 C14 C18 C17 -59.8(4) no . . . .
C11 C14 C15 Fe1 111.1(7) no . . . .
C11 C14 C15 C16 171.0(6) no . . . .
C11 C14 C18 Fe1 -111.8(7) no . . . .
C11 C14 C18 C17 -171.5(6) no . . . .
C15 C14 C18 Fe1 59.8(5) no . . . .
C15 C14 C18 C17 0.0(7) no . . . .
C18 C14 C15 Fe1 -60.3(5) no . . . .
C18 C14 C15 C16 -0.4(7) no . . . .
Fe1 C15 C16 Fe1 0.00(3) no . . . .
Fe1 C15 C16 C17 59.6(4) no . . . .
C14 C15 C16 Fe1 -59.0(5) no . . . .
C14 C15 C16 C17 0.6(7) no . . . .
Fe1 C16 C17 Fe1 0.00(3) no . . . .
Fe1 C16 C17 C18 58.2(4) no . . . .
C15 C16 C17 Fe1 -58.7(5) no . . . .
C15 C16 C17 C18 -0.6(7) no . . . .
Fe1 C17 C18 Fe1 0.00(3) no . . . .
Fe1 C17 C18 C14 59.0(4) no . . . .
C16 C17 C18 Fe1 -58.6(5) no . . . .
C16 C17 C18 C14 0.3(7) no . . . .
Fe1 C19 C20 Fe1 0.00(3) no . . . .
Fe1 C19 C20 C21 -59.3(4) no . . . .
Fe1 C19 C23 Fe1 0.00(3) no . . . .
Fe1 C19 C23 C22 59.0(4) no . . . .
C20 C19 C23 Fe1 -59.8(5) no . . . .
C20 C19 C23 C22 -0.8(8) no . . . .
C23 C19 C20 Fe1 59.8(5) no . . . .
C23 C19 C20 C21 0.5(8) no . . . .
Fe1 C20 C21 Fe1 0.00(3) no . . . .
Fe1 C20 C21 C22 -59.7(4) no . . . .
C19 C20 C21 Fe1 59.6(5) no . . . .
C19 C20 C21 C22 -0.0(8) no . . . .
Fe1 C21 C22 Fe1 0.00(3) no . . . .
Fe1 C21 C22 C23 -60.0(4) no . . . .
C20 C21 C22 Fe1 59.6(5) no . . . .
C20 C21 C22 C23 -0.4(8) no . . . .
Fe1 C22 C23 Fe1 0.00(3) no . . . .
Fe1 C22 C23 C19 -59.5(4) no . . . .
C21 C22 C23 Fe1 60.2(5) no . . . .
C21 C22 C23 C19 0.7(7) no . . . .
O7 C24 C25 C26 1.1(10) no . . . .
O7 C24 C50 C51 -68.5(7) no . . . .
O7 C24 C50 C53 57.2(7) no . . . .
C25 C24 C50 C51 113.4(6) no . . . .
C25 C24 C50 C53 -120.8(6) no . . . .
C50 C24 C25 C26 179.0(5) no . . . .
C24 C25 C26 O8 -1.9(9) no . . . .
C24 C25 C26 C27 178.0(5) no . . . .
O8 C26 C27 Fe3 -81.5(6) no . . . .
O8 C26 C27 C28 -166.3(5) no . . . .
O8 C26 C27 C31 0.2(8) no . . . .
C25 C26 C27 Fe3 98.6(6) no . . . .
C25 C26 C27 C28 13.7(9) no . . . .
C25 C26 C27 C31 -179.7(5) no . . . .
Fe3 C27 C28 Fe3 0.00(3) no . . . .
Fe3 C27 C28 C29 61.3(4) no . . . .
Fe3 C27 C31 Fe3 0.00(3) no . . . .
Fe3 C27 C31 C30 -60.0(3) no . . . .
C26 C27 C28 Fe3 108.8(6) no . . . .
C26 C27 C28 C29 170.1(5) no . . . .
C26 C27 C31 Fe3 -109.7(5) no . . . .
C26 C27 C31 C30 -169.7(5) no . . . .
C28 C27 C31 Fe3 59.4(4) no . . . .
C28 C27 C31 C30 -0.6(6) no . . . .
C31 C27 C28 Fe3 -59.3(4) no . . . .
C31 C27 C28 C29 2.0(6) no . . . .
Fe3 C28 C29 Fe3 0.00(3) no . . . .
Fe3 C28 C29 C30 57.2(4) no . . . .
C27 C28 C29 Fe3 -59.8(4) no . . . .
C27 C28 C29 C30 -2.7(7) no . . . .
Fe3 C29 C30 Fe3 0.00(3) no . . . .
Fe3 C29 C30 C31 59.2(4) no . . . .
C28 C29 C30 Fe3 -56.9(5) no . . . .
C28 C29 C30 C31 2.3(7) no . . . .
Fe3 C30 C31 Fe3 0.00(3) no . . . .
Fe3 C30 C31 C27 59.2(3) no . . . .
C29 C30 C31 Fe3 -60.3(4) no . . . .
C29 C30 C31 C27 -1.0(7) no . . . .
Fe3 C32 C33 Fe3 0.00(3) no . . . .
Fe3 C32 C33 C34 60.1(4) no . . . .
Fe3 C32 C36 Fe3 0.00(3) no . . . .
Fe3 C32 C36 C35 -59.9(4) no . . . .
C33 C32 C36 Fe3 58.9(5) no . . . .
C33 C32 C36 C35 -1.1(7) no . . . .
C36 C32 C33 Fe3 -59.7(5) no . . . .
C36 C32 C33 C34 0.5(7) no . . . .
Fe3 C33 C34 Fe3 0.00(3) no . . . .
Fe3 C33 C34 C35 61.0(4) no . . . .
C32 C33 C34 Fe3 -60.7(5) no . . . .
C32 C33 C34 C35 0.3(8) no . . . .
Fe3 C34 C35 Fe3 0.00(3) no . . . .
Fe3 C34 C35 C36 59.2(4) no . . . .
C33 C34 C35 Fe3 -60.1(5) no . . . .
C33 C34 C35 C36 -0.9(8) no . . . .
Fe3 C35 C36 Fe3 -0.00(3) no . . . .
Fe3 C35 C36 C32 60.0(4) no . . . .
C34 C35 C36 Fe3 -58.7(5) no . . . .
C34 C35 C36 C32 1.2(8) no . . . .
O6 C37 C38 C39 2.6(10) no . . . .
O6 C37 C56 C58 115.6(6) no . . . .
O6 C37 C56 C59 -101.6(6) no . . . .
C38 C37 C56 C58 -66.2(8) no . . . .
C38 C37 C56 C59 76.6(7) no . . . .
C56 C37 C38 C39 -175.4(5) no . . . .
C37 C38 C39 O5 -3.9(9) no . . . .
C37 C38 C39 C40 175.0(5) no . . . .
O5 C39 C40 Fe2 119.2(5) no . . . .
O5 C39 C40 C41 29.9(8) no . . . .
O5 C39 C40 C44 -151.7(5) no . . . .
C38 C39 C40 Fe2 -59.7(7) no . . . .
C38 C39 C40 C41 -149.1(5) no . . . .
C38 C39 C40 C44 29.4(8) no . . . .
Fe2 C40 C41 Fe2 0.00(3) no . . . .
Fe2 C40 C41 C42 58.4(3) no . . . .
Fe2 C40 C44 Fe2 0.00(3) no . . . .
Fe2 C40 C44 C43 -60.0(3) no . . . .
C39 C40 C41 Fe2 119.5(6) no . . . .
C39 C40 C41 C42 177.9(5) no . . . .
C39 C40 C44 Fe2 -118.8(6) no . . . .
C39 C40 C44 C43 -178.8(5) no . . . .
C41 C40 C44 Fe2 59.9(4) no . . . .
C41 C40 C44 C43 -0.1(6) no . . . .
C44 C40 C41 Fe2 -59.2(4) no . . . .
C44 C40 C41 C42 -0.8(6) no . . . .
Fe2 C41 C42 Fe2 0.00(3) no . . . .
Fe2 C41 C42 C43 60.3(4) no . . . .
C40 C41 C42 Fe2 -58.8(4) no . . . .
C40 C41 C42 C43 1.5(7) no . . . .
Fe2 C42 C43 Fe2 0.00(3) no . . . .
Fe2 C42 C43 C44 58.9(3) no . . . .
C41 C42 C43 Fe2 -60.4(4) no . . . .
C41 C42 C43 C44 -1.5(7) no . . . .
Fe2 C43 C44 Fe2 0.00(3) no . . . .
Fe2 C43 C44 C40 59.8(3) no . . . .
C42 C43 C44 Fe2 -58.8(4) no . . . .
C42 C43 C44 C40 1.0(7) no . . . .
Fe2 C45 C46 Fe2 0.00(3) no . . . .
Fe2 C45 C46 C47 59.0(4) no . . . .
Fe2 C45 C49 Fe2 0.00(3) no . . . .
Fe2 C45 C49 C48 -59.8(4) no . . . .
C46 C45 C49 Fe2 59.6(5) no . . . .
C46 C45 C49 C48 -0.3(7) no . . . .
C49 C45 C46 Fe2 -59.3(5) no . . . .
C49 C45 C46 C47 -0.3(7) no . . . .
Fe2 C46 C47 Fe2 0.00(3) no . . . .
Fe2 C46 C47 C48 59.7(4) no . . . .
C45 C46 C47 Fe2 -58.9(5) no . . . .
C45 C46 C47 C48 0.8(7) no . . . .
Fe2 C47 C48 Fe2 0.00(3) no . . . .
Fe2 C47 C48 C49 59.0(4) no . . . .
C46 C47 C48 Fe2 -60.0(5) no . . . .
C46 C47 C48 C49 -1.0(7) no . . . .
Fe2 C48 C49 Fe2 0.00(3) no . . . .
Fe2 C48 C49 C45 59.9(4) no . . . .
C47 C48 C49 Fe2 -59.1(5) no . . . .
C47 C48 C49 C45 0.8(7) no . . . .
C24 C50 C51 C52 -62.7(7) no . . . .
C24 C50 C53 C54 55.8(8) no . . . .
C51 C50 C53 C54 178.7(6) no . . . .
C53 C50 C51 C52 174.6(5) no . . . .
C13 C55 C62 C61 -84.9(9) no . . . .
C13 C55 C63 C64 66.0(8) no . . . .
C62 C55 C63 C64 -169.3(7) no . . . .
C63 C55 C62 C61 151.0(7) no . . . .
C37 C56 C58 C57 -45.6(11) no . . . .
C37 C56 C59 C60 41.6(13) no . . . .
C58 C56 C59 C60 -179.7(9) no . . . .
C59 C56 C58 C57 176.4(9) 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
Fe3 O8 3.558(4) no . .
Mn4 C12 3.326(7) no . .
Mn4 C25 3.336(6) no . .
Mn4 C38 3.350(6) no . .
O5 C11 3.431(8) no . .
O5 C12 3.576(8) no . .
O5 C13 3.296(8) no . .
O5 C19 3.599(8) no . .
O5 C37 2.918(7) no . .
O5 C41 2.906(7) no . .
O6 C39 2.915(7) no . .
O6 C58 3.391(11) no . .
O6 C59 3.238(11) no . .
O6 C60 3.432(10) no . .
O7 C26 2.893(8) no . .
O7 C39 3.461(7) no . .
O7 C51 2.953(9) no . .
O7 C53 2.863(9) no . .
O7 C54 3.370(9) no . .
O8 C24 2.901(8) no . .
O8 C31 2.793(8) no . .
O8 C32 3.585(8) no . .
O9 C13 2.908(8) no . .
O9 C18 2.820(7) no . .
O10 C11 2.900(7) no . .
O10 C24 3.395(8) no . .
O10 C26 3.501(8) no . .
O10 C32 3.434(8) no . .
O10 C62 2.988(11) no . .
O10 C63 3.066(10) no . .
C11 C19 3.368(10) no . .
C12 C15 3.067(9) no . .
C12 C63 3.497(11) no . .
C12 C64 3.535(12) no . .
C13 C61 3.239(14) no . .
C13 C64 3.086(13) no . .
C24 C52 3.044(10) no . .
C24 C54 2.974(11) no . .
C25 C28 3.087(9) no . .
C25 C51 3.501(10) no . .
C25 C53 3.572(11) no . .
C26 C32 3.284(9) no . .
C32 C61 3.471(13) no . .
C37 C57 3.018(9) no . .
C37 C60 3.005(11) no . .
C38 C44 3.108(9) no . .
C38 C57 3.585(10) no . .
C38 C58 3.124(12) no . .
C38 C59 3.165(13) no . .
C41 C64 3.553(12) no . .
C22 C29 3.556(9) no . 2_646
C29 C22 3.556(9) no . 2_656
C31 C44 3.572(8) no . 4_554
C34 C52 3.525(11) no . 1_655
C44 C31 3.572(8) no . 4_455
C51 C61 3.458(13) no . 1_455
C52 C34 3.525(11) no . 1_455
C61 C51 3.458(13) no . 1_655
Fe2 H38 3.4348 no . .
O5 H19 2.7859 no . .
O5 H38 3.1936 no . .
O5 H41 2.8174 no . .
O5 H63B 3.5232 no . .
O5 H64B 2.9380 no . .
O6 H38 3.1824 no . .
O6 H56 2.2790 no . .
O6 H57B 3.5351 no . .
O6 H57C 3.3111 no . .
O6 H60B 3.1540 no . .
O6 H60C 3.3350 no . .
O7 H25 3.1860 no . .
O7 H50 3.1833 no . .
O7 H51B 2.6532 no . .
O7 H52C 3.2599 no . .
O7 H53B 2.6133 no . .
O7 H54B 2.8766 no . .
O7 H60B 3.4981 no . .
O8 H25 3.1955 no . .
O8 H31 2.6373 no . .
O8 H32 3.2186 no . .
O8 H33 3.4444 no . .
O9 H12 3.1936 no . .
O9 H18 2.6632 no . .
O9 H19 3.5406 no . .
O10 H12 3.1674 no . .
O10 H32 2.5931 no . .
O10 H33 3.5898 no . .
O10 H54B 2.7081 no . .
O10 H55 3.2617 no . .
O10 H61C 3.5943 no . .
O10 H62A 2.5445 no . .
O10 H63B 2.7473 no . .
O10 H64B 3.3109 no . .
C11 H15 2.9213 no . .
C11 H18 2.8719 no . .
C11 H19 3.0652 no . .
C12 H15 2.9335 no . .
C12 H19 3.1021 no . .
C12 H33 3.5790 no . .
C12 H55 2.5985 no . .
C12 H61C 3.4698 no . .
C12 H64B 2.9765 no . .
C13 H32 3.1329 no . .
C13 H33 3.5967 no . .
C13 H54B 3.5750 no . .
C13 H61C 2.9452 no . .
C13 H62A 2.5431 no . .
C13 H62B 3.3531 no . .
C13 H63A 3.4150 no . .
C13 H63B 2.6935 no . .
C13 H64B 2.7278 no . .
C13 H64C 3.4429 no . .
C14 H12 2.6332 no . .
C14 H16 3.2868 no . .
C14 H17 3.2625 no . .
C14 H19 3.3979 no . .
C15 H12 2.7172 no . .
C15 H17 3.2583 no . .
C15 H18 3.2746 no . .
C15 H20 3.4471 no . .
C16 H18 3.2846 no . .
C16 H21 3.4705 no . .
C17 H15 3.2584 no . .
C17 H22 3.4797 no . .
C18 H15 3.2715 no . .
C18 H16 3.2869 no . .
C18 H23 3.4374 no . .
C19 H21 3.2028 no . .
C19 H22 3.1998 no . .
C19 H64B 3.0556 no . .
C20 H15 3.4281 no . .
C20 H22 3.2064 no . .
C20 H23 3.1896 no . .
C21 H16 3.5046 no . .
C21 H19 3.2544 no . .
C21 H23 3.1685 no . .
C22 H17 3.5028 no . .
C22 H19 3.2506 no . .
C22 H20 3.2519 no . .
C23 H18 3.4594 no . .
C23 H20 3.2397 no . .
C23 H21 3.1724 no . .
C23 H57C 3.4921 no . .
C24 H51A 3.3257 no . .
C24 H51B 2.6364 no . .
C24 H52B 3.3942 no . .
C24 H52C 2.7205 no . .
C24 H53A 3.3393 no . .
C24 H53B 2.7059 no . .
C24 H54B 2.6354 no . .
C24 H54C 3.2847 no . .
C25 H28 2.9573 no . .
C25 H32 3.2626 no . .
C25 H50 2.5693 no . .
C25 H52C 3.1043 no . .
C25 H54B 3.2332 no . .
C26 H28 2.9417 no . .
C26 H31 2.8621 no . .
C26 H32 2.9677 no . .
C27 H25 2.6272 no . .
C27 H29 3.2102 no . .
C27 H30 3.2853 no . .
C27 H32 3.3523 no . .
C28 H25 2.7486 no . .
C28 H30 3.2678 no . .
C28 H31 3.2841 no . .
C28 H36 3.4783 no . .
C29 H31 3.2724 no . .
C30 H28 3.2198 no . .
C30 H34 3.4649 no . .
C31 H28 3.2351 no . .
C31 H29 3.2212 no . .
C31 H33 3.3318 no . .
C32 H34 3.1987 no . .
C32 H35 3.1842 no . .
C32 H61A 3.4112 no . .
C32 H61C 2.9339 no . .
C32 H62A 2.9591 no . .
C33 H31 3.3424 no . .
C33 H35 3.1891 no . .
C33 H36 3.1801 no . .
C33 H61C 3.1345 no . .
C34 H30 3.5118 no . .
C34 H32 3.2473 no . .
C34 H36 3.1867 no . .
C35 H32 3.2347 no . .
C35 H33 3.2367 no . .
C36 H28 3.4583 no . .
C36 H33 3.2281 no . .
C36 H34 3.1890 no . .
C37 H57B 3.2688 no . .
C37 H57C 2.7356 no . .
C37 H58A 2.8009 no . .
C37 H58B 3.3200 no . .
C37 H59A 3.2682 no . .
C37 H59B 2.7748 no . .
C37 H60B 2.7516 no . .
C37 H60C 3.2536 no . .
C38 H23 3.1961 no . .
C38 H44 3.0232 no . .
C38 H56 3.2558 no . .
C38 H57C 3.0574 no . .
C38 H58A 2.9812 no . .
C38 H59B 3.0504 no . .
C38 H60B 3.1790 no . .
C38 H48 3.1289 no . .
C39 H19 3.0509 no . .
C39 H23 3.1560 no . .
C39 H41 2.8947 no . .
C39 H44 2.9517 no . .
C39 H48 3.4055 no . .
C40 H19 3.1247 no . .
C40 H23 3.4855 no . .
C40 H38 2.6125 no . .
C40 H64B 3.5499 no . .
C40 H42 3.2112 no . .
C40 H43 3.2348 no . .
C40 H48 3.4931 no . .
C41 H19 3.5867 no . .
C41 H44 3.2672 no . .
C41 H64A 3.0476 no . .
C41 H64B 3.1811 no . .
C41 H43 3.2035 no . .
C41 H47 3.4412 no . .
C42 H44 3.2423 no . .
C42 H46 3.4058 no . .
C42 H64A 3.5963 no . .
C43 H41 3.2508 no . .
C43 H45 3.4194 no . .
C44 H23 3.4651 no . .
C44 H38 2.7834 no . .
C44 H41 3.2692 no . .
C44 H42 3.1928 no . .
C44 H49 3.4361 no . .
C45 H43 3.4153 no . .
C45 H47 3.2096 no . .
C45 H48 3.2054 no . .
C46 H42 3.3703 no . .
C46 H48 3.2052 no . .
C46 H49 3.2010 no . .
C47 H41 3.4641 no . .
C47 H45 3.2574 no . .
C47 H49 3.1984 no . .
C48 H38 3.3596 no . .
C48 H45 3.2546 no . .
C48 H46 3.2548 no . .
C48 H60B 3.5359 no . .
C49 H38 3.5706 no . .
C49 H44 3.4631 no . .
C49 H46 3.2489 no . .
C49 H47 3.1984 no . .
C50 H25 2.6684 no . .
C50 H52A 3.3754 no . .
C50 H52B 2.7688 no . .
C50 H52C 2.7689 no . .
C50 H54A 3.3541 no . .
C50 H54B 2.7386 no . .
C50 H54C 2.7386 no . .
C51 H53A 2.7134 no . .
C51 H53B 2.6958 no . .
C52 H50 2.7081 no . .
C52 H60B 3.5413 no . .
C53 H51A 2.6668 no . .
C53 H51B 2.7439 no . .
C54 H50 2.7476 no . .
C54 H62A 3.1858 no . .
C54 H63B 3.1400 no . .
C55 H12 2.6539 no . .
C55 H54B 3.5599 no . .
C55 H61A 3.2700 no . .
C55 H61B 2.6368 no . .
C55 H61C 2.6367 no . .
C55 H64A 3.3411 no . .
C55 H64B 2.7029 no . .
C55 H64C 2.7029 no . .
C56 H38 2.6330 no . .
C56 H57A 3.3527 no . .
C56 H57B 2.7883 no . .
C56 H57C 2.7884 no . .
C56 H60A 3.3412 no . .
C56 H60B 2.8200 no . .
C56 H60C 2.8201 no . .
C57 H18 3.3712 no . .
C57 H38 3.5705 no . .
C57 H56 2.7166 no . .
C58 H38 2.9545 no . .
C58 H59A 2.7222 no . .
C58 H59B 2.7260 no . .
C59 H38 3.1233 no . .
C59 H58A 2.7756 no . .
C59 H58B 2.7310 no . .
C60 H52C 3.3865 no . .
C60 H56 2.7656 no . .
C60 H48 3.3222 no . .
C61 H32 3.2504 no . .
C61 H55 2.4623 no . .
C62 H32 3.0348 no . .
C62 H54B 3.2367 no . .
C62 H63A 2.6325 no . .
C62 H63B 2.7804 no . .
C63 H41 3.5335 no . .
C63 H54A 3.5356 no . .
C63 H54B 3.4936 no . .
C63 H62A 2.9164 no . .
C63 H62B 2.5172 no . .
C64 H12 3.5481 no . .
C64 H19 3.0598 no . .
C64 H41 3.0726 no . .
C64 H55 2.6336 no . .
H12 H15 2.3054 no . .
H12 H19 3.2951 no . .
H12 H55 2.3149 no . .
H12 H61C 3.4262 no . .
H12 H64B 3.1307 no . .
H12 H64C 3.4024 no . .
H15 H16 2.6099 no . .
H15 H20 3.2885 no . .
H16 H17 2.5908 no . .
H16 H21 3.3603 no . .
H17 H18 2.6064 no . .
H17 H22 3.3576 no . .
H18 H23 3.3115 no . .
H18 H57B 3.0879 no . .
H18 H57C 2.7936 no . .
H19 H20 2.6103 no . .
H19 H23 2.5315 no . .
H19 H64A 3.4697 no . .
H19 H64B 2.1516 no . .
H19 H64C 3.2835 no . .
H20 H21 2.5768 no . .
H20 H64B 3.5577 no . .
H20 H64C 3.4945 no . .
H21 H22 2.4954 no . .
H22 H23 2.5258 no . .
H23 H38 3.2871 no . .
H23 H44 3.1151 no . .
H23 H57C 2.6948 no . .
H25 H28 2.3524 no . .
H25 H32 3.5652 no . .
H25 H50 2.3251 no . .
H25 H52B 3.4448 no . .
H25 H52C 3.2542 no . .
H25 H54B 3.5530 no . .
H28 H29 2.5142 no . .
H28 H36 3.3377 no . .
H29 H30 2.5660 no . .
H30 H31 2.6158 no . .
H30 H34 3.3620 no . .
H31 H33 3.1603 no . .
H32 H33 2.5839 no . .
H32 H36 2.5339 no . .
H32 H54B 3.1049 no . .
H32 H61A 3.3216 no . .
H32 H61C 2.8667 no . .
H32 H62A 2.2260 no . .
H33 H34 2.5636 no . .
H33 H61C 3.2203 no . .
H34 H35 2.5208 no . .
H35 H36 2.5181 no . .
H38 H44 2.4734 no . .
H38 H56 3.5407 no . .
H38 H57C 3.1309 no . .
H38 H58A 2.5214 no . .
H38 H59B 2.7365 no . .
H38 H60B 3.4323 no . .
H38 H48 2.9730 no . .
H38 H49 3.3708 no . .
H41 H53B 3.4489 no . .
H41 H63B 2.9850 no . .
H41 H64A 2.5757 no . .
H41 H64B 2.8600 no . .
H41 H42 2.5438 no . .
H41 H47 3.3107 no . .
H44 H43 2.5612 no . .
H44 H49 3.3117 no . .
H45 H46 2.6084 no . .
H45 H43 3.2723 no . .
H45 H49 2.5497 no . .
H46 H42 3.2235 no . .
H46 H47 2.5500 no . .
H50 H51A 2.3568 no . .
H50 H51B 2.8335 no . .
H50 H52A 3.5937 no . .
H50 H52B 2.5527 no . .
H50 H52C 2.9996 no . .
H50 H53A 2.3380 no . .
H50 H53B 2.8506 no . .
H50 H54B 3.0609 no . .
H50 H54C 2.5884 no . .
H51A H52A 2.3477 no . .
H51A H52B 2.3682 no . .
H51A H52C 2.8571 no . .
H51A H53A 2.4775 no . .
H51A H53B 2.8966 no . .
H51B H52A 2.3475 no . .
H51B H52B 2.8569 no . .
H51B H52C 2.3682 no . .
H51B H53A 3.0443 no . .
H51B H53B 2.5414 no . .
H51B H60B 3.0063 no . .
H51B H47 3.1335 no . .
H51B H48 3.3643 no . .
H52A H60A 3.5488 no . .
H52A H60B 3.4095 no . .
H52C H60B 3.0750 no . .
H52C H60C 2.9618 no . .
H53A H54A 2.2696 no . .
H53A H54B 2.7953 no . .
H53A H54C 2.2939 no . .
H53B H54A 2.2695 no . .
H53B H54B 2.2940 no . .
H53B H54C 2.7953 no . .
H53B H63B 3.3841 no . .
H53B H47 3.3089 no . .
H54A H62A 3.2545 no . .
H54A H62B 3.4197 no . .
H54A H63A 3.5375 no . .
H54A H63B 2.7468 no . .
H54B H62A 2.4692 no . .
H54B H62B 3.3667 no . .
H54B H63B 2.7093 no . .
H54C H62A 3.3909 no . .
H55 H61A 3.3991 no . .
H55 H61B 2.3078 no . .
H55 H61C 2.6369 no . .
H55 H62A 2.7910 no . .
H55 H62B 2.4827 no . .
H55 H63A 2.4076 no . .
H55 H63B 2.8554 no . .
H55 H64A 3.5371 no . .
H55 H64B 2.8963 no . .
H55 H64C 2.4553 no . .
H56 H57A 3.5626 no . .
H56 H57B 2.5866 no . .
H56 H57C 3.0802 no . .
H56 H58A 2.7532 no . .
H56 H58B 2.1921 no . .
H56 H59A 2.1334 no . .
H56 H59B 2.7189 no . .
H56 H60A 3.5863 no . .
H56 H60B 3.1590 no . .
H56 H60C 2.6657 no . .
H57A H58A 2.2411 no . .
H57A H58B 2.2411 no . .
H57B H58A 2.7798 no . .
H57B H58B 2.2772 no . .
H57C H58A 2.2773 no . .
H57C H58B 2.7799 no . .
H58A H59A 3.0322 no . .
H58A H59B 2.5713 no . .
H58B H59A 2.5191 no . .
H58B H59B 2.9632 no . .
H59A H60A 2.1989 no . .
H59A H60B 2.7524 no . .
H59A H60C 2.2458 no . .
H59B H60A 2.1989 no . .
H59B H60B 2.2457 no . .
H59B H60C 2.7524 no . .
H59B H48 3.1143 no . .
H60A H48 3.4382 no . .
H60B H48 2.5889 no . .
H61A H62A 2.2548 no . .
H61A H62B 2.2549 no . .
H61B H62A 2.7790 no . .
H61B H62B 2.2727 no . .
H61C H62A 2.2727 no . .
H61C H62B 2.7791 no . .
H62A H63A 3.1770 no . .
H62A H63B 2.8518 no . .
H62B H63A 2.2672 no . .
H62B H63B 2.7842 no . .
H63A H64A 2.2906 no . .
H63A H64B 2.8081 no . .
H63A H64C 2.3083 no . .
H63B H64A 2.2906 no . .
H63B H64B 2.3082 no . .
H63B H64C 2.8081 no . .
H42 H43 2.5089 no . .
H47 H48 2.5392 no . .
H48 H49 2.5221 no . .
Fe2 H31 3.4900 no . 4_455
Fe3 H22 3.1695 no . 2_656
Fe3 H44 3.4956 no . 4_554
O6 H20 3.5706 no . 4_454
O6 H45 3.0427 no . 4_554
O8 H20 3.5477 no . 4_454
O8 H21 3.5620 no . 4_454
O8 H45 3.4540 no . 4_554
O9 H45 3.0160 no . 4_554
O9 H43 2.9289 no . 4_554
C11 H43 2.9353 no . 4_554
C14 H42 3.2089 no . 4_554
C14 H43 3.0710 no . 4_554
C15 H59B 2.8995 no . 1_655
C15 H42 3.4779 no . 4_554
C15 H49 3.1995 no . 1_655
C16 H25 3.4420 no . 2_646
C16 H28 3.3608 no . 2_646
C16 H59B 3.5187 no . 1_655
C16 H42 3.4163 no . 4_554
C17 H25 3.2571 no . 2_646
C17 H28 3.2188 no . 2_646
C17 H36 3.0291 no . 2_646
C17 H54C 3.3274 no . 2_646
C17 H42 3.0775 no . 4_554
C18 H36 3.3451 no . 2_646
C18 H46 3.3005 no . 4_554
C18 H42 2.9470 no . 4_554
C18 H43 3.5042 no . 4_554
C19 H60C 3.3461 no . 4_555
C20 H60C 3.0539 no . 4_555
C21 H28 3.1930 no . 2_646
C21 H29 3.2591 no . 2_646
C21 H52C 3.3501 no . 4_555
C21 H60C 3.4406 no . 4_555
C22 H28 3.1626 no . 2_646
C22 H29 3.0838 no . 2_646
C22 H34 2.8832 no . 4_455
C22 H35 3.4606 no . 2_646
C22 H36 3.1322 no . 2_646
C23 H34 2.9340 no . 4_455
C23 H36 3.5808 no . 2_646
C25 H17 3.2113 no . 2_656
C25 H21 3.0917 no . 4_454
C26 H21 2.9113 no . 4_454
C27 H16 3.5503 no . 4_454
C27 H21 2.9158 no . 4_454
C28 H16 3.4277 no . 4_454
C28 H17 3.4105 no . 2_656
C28 H21 3.3545 no . 2_656
C28 H21 3.4081 no . 4_454
C28 H22 2.9781 no . 2_656
C28 H28 3.3324 no . 3_666
C29 H16 2.9907 no . 4_454
C29 H21 3.3906 no . 2_656
C29 H22 2.8476 no . 2_656
C29 H52B 3.1806 no . 3_666
C30 H16 2.8942 no . 4_454
C30 H38 3.4665 no . 4_554
C30 H44 2.9676 no . 4_554
C30 H58A 3.1726 no . 4_554
C31 H16 3.2484 no . 4_454
C31 H44 2.7573 no . 4_554
C31 H49 3.0552 no . 4_554
C32 H17 3.5316 no . 2_656
C32 H52A 3.3223 no . 1_655
C33 H44 3.3162 no . 4_554
C33 H52A 3.0515 no . 1_655
C33 H60A 3.3513 no . 1_655
C33 H43 3.3373 no . 4_554
C34 H22 3.5355 no . 4_554
C34 H35 3.3060 no . 3_766
C34 H44 3.2655 no . 4_554
C34 H52A 2.8750 no . 1_655
C34 H52C 3.5460 no . 1_655
C35 H22 2.9305 no . 2_656
C35 H35 2.8738 no . 3_766
C35 H52A 3.0480 no . 1_655
C35 H52B 3.4047 no . 1_655
C35 H57A 3.4467 no . 2_656
C36 H17 3.1144 no . 2_656
C36 H22 2.8739 no . 2_656
C36 H52A 3.3302 no . 1_655
C36 H57A 3.1693 no . 2_656
C38 H30 3.4990 no . 4_455
C41 H53A 3.3627 no . 3_667
C41 H54A 3.3676 no . 3_667
C41 H54C 3.2556 no . 3_667
C41 H59A 3.4171 no . 4_555
C42 H54C 3.0650 no . 3_667
C42 H59A 2.8211 no . 4_555
C43 H31 3.3280 no . 4_455
C43 H33 3.0208 no . 4_455
C43 H59A 3.1657 no . 4_555
C43 H60A 3.1517 no . 4_555
C44 H31 2.8611 no . 4_455
C44 H33 3.3031 no . 4_455
C44 H34 3.5149 no . 4_455
C45 H18 3.2967 no . 4_455
C45 H31 3.4510 no . 4_455
C45 H57B 3.2661 no . 4_455
C45 H64C 3.5848 no . 1_455
C46 H18 3.2251 no . 4_455
C46 H54A 3.5128 no . 3_667
C46 H54C 3.3457 no . 3_667
C46 H57B 3.3019 no . 4_455
C46 H62B 3.3647 no . 3_667
C47 H54A 3.1724 no . 3_667
C47 H55 3.2554 no . 1_455
C47 H61B 3.1272 no . 1_455
C47 H62B 3.2484 no . 3_667
C48 H12 3.2045 no . 1_455
C48 H15 3.3711 no . 1_455
C48 H55 3.1981 no . 1_455
C48 H61B 3.5113 no . 1_455
C49 H12 3.2545 no . 1_455
C49 H15 2.9968 no . 1_455
C49 H20 3.4120 no . 1_455
C49 H31 2.9270 no . 4_455
C49 H55 3.5917 no . 1_455
C51 H57A 3.5188 no . 2_556
C51 H61A 3.2100 no . 1_455
C51 H61B 3.2377 no . 1_455
C51 H61C 3.3493 no . 1_455
C51 H63A 3.5496 no . 3_667
C52 H29 3.0707 no . 3_666
C52 H57A 3.0923 no . 2_556
C52 H61A 3.3582 no . 1_455
C52 H61C 3.2533 no . 1_455
C53 H41 3.2500 no . 3_667
C53 H63B 3.5153 no . 3_667
C53 H64A 3.4638 no . 3_667
C54 H41 3.0848 no . 3_667
C54 H46 3.3434 no . 3_667
C54 H42 3.3688 no . 3_667
C54 H47 3.3347 no . 3_667
C56 H64A 3.5699 no . 4_454
C56 H64C 3.5270 no . 4_454
C57 H30 3.5861 no . 4_455
C57 H36 3.3668 no . 2_646
C57 H51A 3.5900 no . 2_546
C57 H52B 3.4147 no . 2_546
C57 H61A 3.3904 no . 2_646
C57 H64C 3.4834 no . 4_454
C58 H30 3.2774 no . 4_455
C58 H52B 3.5598 no . 2_546
C58 H64A 3.2294 no . 4_454
C58 H64C 3.3430 no . 4_454
C59 H15 3.4743 no . 1_455
C61 H51A 2.9913 no . 1_655
C61 H51B 3.2423 no . 1_655
C61 H52A 2.9840 no . 1_655
C61 H63A 3.2498 no . 3_767
C62 H46 3.5151 no . 3_667
C63 H51A 3.4740 no . 3_667
C63 H53A 3.1083 no . 3_667
C64 H53A 3.2082 no . 3_667
C64 H56 3.3014 no . 4_555
C64 H57B 3.5964 no . 4_555
C64 H58B 3.0021 no . 4_555
H12 C48 3.2045 no . 1_655
H12 C49 3.2545 no . 1_655
H12 H48 3.0663 no . 1_655
H12 H49 3.1626 no . 1_655
H15 C48 3.3711 no . 1_655
H15 C49 2.9968 no . 1_655
H15 C59 3.4743 no . 1_655
H15 H59B 2.5122 no . 1_655
H15 H48 3.1141 no . 1_655
H15 H49 2.3234 no . 1_655
H16 C27 3.5503 no . 4_555
H16 C28 3.4277 no . 4_555
H16 C29 2.9907 no . 4_555
H16 C30 2.8942 no . 4_555
H16 C31 3.2484 no . 4_555
H16 H25 3.0047 no . 2_646
H16 H28 3.0515 no . 2_646
H16 H29 3.2951 no . 4_555
H16 H30 3.1844 no . 4_555
H16 H50 3.3396 no . 2_646
H16 H58A 3.4433 no . 1_655
H17 C25 3.2113 no . 2_646
H17 C28 3.4105 no . 2_646
H17 C32 3.5316 no . 2_646
H17 C36 3.1144 no . 2_646
H17 H25 2.5888 no . 2_646
H17 H28 2.7350 no . 2_646
H17 H32 3.3054 no . 2_646
H17 H36 2.4323 no . 2_646
H17 H46 3.5985 no . 4_554
H17 H50 3.3868 no . 2_646
H17 H54C 2.9691 no . 2_646
H17 H42 3.4955 no . 4_554
H18 C45 3.2967 no . 4_554
H18 C46 3.2251 no . 4_554
H18 H36 3.1151 no . 2_646
H18 H45 2.8333 no . 4_554
H18 H46 2.6706 no . 4_554
H18 H42 3.2667 no . 4_554
H20 O6 3.5706 no . 4_555
H20 O8 3.5477 no . 4_555
H20 C49 3.4120 no . 1_655
H20 H45 3.4087 no . 1_655
H20 H56 3.0766 no . 4_555
H20 H60C 3.1784 no . 4_555
H20 H49 2.8710 no . 1_655
H21 O8 3.5620 no . 4_555
H21 C25 3.0917 no . 4_555
H21 C26 2.9113 no . 4_555
H21 C27 2.9158 no . 4_555
H21 C28 3.3545 no . 2_646
H21 C28 3.4081 no . 4_555
H21 C29 3.3906 no . 2_646
H21 H25 3.1442 no . 4_555
H21 H28 2.7951 no . 2_646
H21 H28 3.5761 no . 4_555
H21 H29 2.8609 no . 2_646
H21 H52C 3.1051 no . 4_555
H22 Fe3 3.1695 no . 2_646
H22 C28 2.9781 no . 2_646
H22 C29 2.8476 no . 2_646
H22 C34 3.5355 no . 4_455
H22 C35 2.9305 no . 2_646
H22 C36 2.8739 no . 2_646
H22 H28 2.7389 no . 2_646
H22 H29 2.4992 no . 2_646
H22 H34 2.8240 no . 4_455
H22 H35 2.6615 no . 2_646
H22 H35 3.4572 no . 4_455
H22 H36 2.5339 no . 2_646
H23 H30 3.5658 no . 4_455
H23 H34 2.9014 no . 4_455
H23 H36 3.4322 no . 2_646
H25 C16 3.4420 no . 2_656
H25 C17 3.2571 no . 2_656
H25 H16 3.0047 no . 2_656
H25 H17 2.5888 no . 2_656
H25 H21 3.1442 no . 4_454
H25 H29 3.2971 no . 3_666
H28 C16 3.3608 no . 2_656
H28 C17 3.2188 no . 2_656
H28 C21 3.1930 no . 2_656
H28 C22 3.1626 no . 2_656
H28 C28 3.3324 no . 3_666
H28 H16 3.0515 no . 2_656
H28 H17 2.7350 no . 2_656
H28 H21 2.7951 no . 2_656
H28 H21 3.5761 no . 4_454
H28 H22 2.7389 no . 2_656
H28 H28 3.1210 no . 3_666
H29 C21 3.2591 no . 2_656
H29 C22 3.0838 no . 2_656
H29 C52 3.0707 no . 3_666
H29 H16 3.2951 no . 4_454
H29 H21 2.8609 no . 2_656
H29 H22 2.4992 no . 2_656
H29 H25 3.2971 no . 3_666
H29 H35 3.2778 no . 3_766
H29 H52B 2.3824 no . 3_666
H29 H52C 2.9177 no . 3_666
H30 C38 3.4990 no . 4_554
H30 C57 3.5861 no . 4_554
H30 C58 3.2774 no . 4_554
H30 H16 3.1844 no . 4_454
H30 H23 3.5658 no . 4_554
H30 H35 3.4995 no . 3_766
H30 H38 2.6815 no . 4_554
H30 H44 2.6740 no . 4_554
H30 H52B 3.4692 no . 3_666
H30 H57A 3.4879 no . 4_554
H30 H57C 3.3676 no . 4_554
H30 H58A 2.3572 no . 4_554
H31 Fe2 3.4900 no . 4_554
H31 C43 3.3280 no . 4_554
H31 C44 2.8611 no . 4_554
H31 C45 3.4510 no . 4_554
H31 C49 2.9270 no . 4_554
H31 H38 3.5281 no . 4_554
H31 H44 2.2344 no . 4_554
H31 H45 3.3783 no . 4_554
H31 H43 3.2092 no . 4_554
H31 H49 2.3095 no . 4_554
H32 H17 3.3054 no . 2_656
H33 C43 3.0208 no . 4_554
H33 C44 3.3031 no . 4_554
H33 H44 2.9855 no . 4_554
H33 H52A 3.4927 no . 1_655
H33 H60A 2.7172 no . 1_655
H33 H43 2.3998 no . 4_554
H34 C22 2.8832 no . 4_554
H34 C23 2.9340 no . 4_554
H34 C44 3.5149 no . 4_554
H34 H22 2.8240 no . 4_554
H34 H23 2.9014 no . 4_554
H34 H35 3.1097 no . 3_766
H34 H44 2.8815 no . 4_554
H34 H52A 3.2015 no . 1_655
H34 H52C 3.4344 no . 1_655
H34 H60C 3.5647 no . 1_655
H35 C22 3.4606 no . 2_656
H35 C34 3.3060 no . 3_766
H35 C35 2.8738 no . 3_766
H35 H22 2.6615 no . 2_656
H35 H22 3.4572 no . 4_554
H35 H29 3.2778 no . 3_766
H35 H30 3.4995 no . 3_766
H35 H34 3.1097 no . 3_766
H35 H35 2.2086 no . 3_766
H35 H52A 3.4667 no . 1_655
H35 H52B 3.3805 no . 1_655
H35 H57A 3.4632 no . 2_656
H36 C17 3.0291 no . 2_656
H36 C18 3.3451 no . 2_656
H36 C22 3.1322 no . 2_656
H36 C23 3.5808 no . 2_656
H36 C57 3.3668 no . 2_656
H36 H17 2.4323 no . 2_656
H36 H18 3.1151 no . 2_656
H36 H22 2.5339 no . 2_656
H36 H23 3.4322 no . 2_656
H36 H57A 2.9646 no . 2_656
H36 H57C 3.0270 no . 2_656
H38 C30 3.4665 no . 4_455
H38 H30 2.6815 no . 4_455
H38 H31 3.5281 no . 4_455
H41 C53 3.2500 no . 3_667
H41 C54 3.0848 no . 3_667
H41 H53A 2.5408 no . 3_667
H41 H54A 2.7181 no . 3_667
H41 H54C 2.9000 no . 3_667
H44 Fe3 3.4956 no . 4_455
H44 C30 2.9676 no . 4_455
H44 C31 2.7573 no . 4_455
H44 C33 3.3162 no . 4_455
H44 C34 3.2655 no . 4_455
H44 H30 2.6740 no . 4_455
H44 H31 2.2344 no . 4_455
H44 H33 2.9855 no . 4_455
H44 H34 2.8815 no . 4_455
H45 O6 3.0427 no . 4_455
H45 O8 3.4540 no . 4_455
H45 O9 3.0160 no . 4_455
H45 H18 2.8333 no . 4_455
H45 H20 3.4087 no . 1_455
H45 H31 3.3783 no . 4_455
H45 H56 3.3765 no . 4_455
H45 H57B 2.9094 no . 4_455
H46 C18 3.3005 no . 4_455
H46 C54 3.3434 no . 3_667
H46 C62 3.5151 no . 3_667
H46 H17 3.5985 no . 4_455
H46 H18 2.6706 no . 4_455
H46 H54A 3.2411 no . 3_667
H46 H54B 3.4885 no . 3_667
H46 H54C 2.7889 no . 3_667
H46 H57B 2.9841 no . 4_455
H46 H61A 3.4674 no . 3_667
H46 H62A 3.1216 no . 3_667
H46 H62B 3.0591 no . 3_667
H50 H16 3.3397 no . 2_656
H50 H17 3.3868 no . 2_656
H50 H58B 3.2169 no . 2_556
H51A C57 3.5900 no . 2_556
H51A C61 2.9913 no . 1_455
H51A C63 3.4740 no . 3_667
H51A H57A 2.9622 no . 2_556
H51A H58B 2.9567 no . 2_556
H51A H61A 2.5691 no . 1_455
H51A H61B 2.7802 no . 1_455
H51A H61C 3.1473 no . 1_455
H51A H63A 2.6985 no . 3_667
H51A H64A 3.1258 no . 3_667
H51B C61 3.2423 no . 1_455
H51B H61A 3.2826 no . 1_455
H51B H61B 2.8535 no . 1_455
H51B H61C 3.0585 no . 1_455
H52A C32 3.3223 no . 1_455
H52A C33 3.0515 no . 1_455
H52A C34 2.8750 no . 1_455
H52A C35 3.0480 no . 1_455
H52A C36 3.3302 no . 1_455
H52A C61 2.9840 no . 1_455
H52A H33 3.4927 no . 1_455
H52A H34 3.2015 no . 1_455
H52A H35 3.4667 no . 1_455
H52A H57A 2.9381 no . 2_556
H52A H61A 2.7552 no . 1_455
H52A H61B 3.3354 no . 1_455
H52A H61C 2.4480 no . 1_455
H52B C29 3.1806 no . 3_666
H52B C35 3.4047 no . 1_455
H52B C57 3.4147 no . 2_556
H52B C58 3.5598 no . 2_556
H52B H29 2.3824 no . 3_666
H52B H30 3.4692 no . 3_666
H52B H35 3.3805 no . 1_455
H52B H57A 2.5725 no . 2_556
H52B H58A 3.2042 no . 2_556
H52B H58B 3.3573 no . 2_556
H52C C21 3.3501 no . 4_454
H52C C34 3.5460 no . 1_455
H52C H21 3.1051 no . 4_454
H52C H29 2.9177 no . 3_666
H52C H34 3.4344 no . 1_455
H53A C41 3.3627 no . 3_667
H53A C63 3.1083 no . 3_667
H53A C64 3.2082 no . 3_667
H53A H41 2.5408 no . 3_667
H53A H54A 3.4941 no . 3_667
H53A H58B 3.5900 no . 2_556
H53A H63A 2.9549 no . 3_667
H53A H63B 2.6937 no . 3_667
H53A H64A 2.5039 no . 3_667
H53A H42 3.4894 no . 3_667
H53B H53B 3.5824 no . 3_667
H53B H54A 2.9143 no . 3_667
H53B H63B 3.4530 no . 3_667
H54A C41 3.3676 no . 3_667
H54A C46 3.5128 no . 3_667
H54A C47 3.1724 no . 3_667
H54A H41 2.7181 no . 3_667
H54A H46 3.2411 no . 3_667
H54A H53A 3.4941 no . 3_667
H54A H53B 2.9143 no . 3_667
H54A H42 3.5833 no . 3_667
H54A H47 2.5414 no . 3_667
H54B H46 3.4885 no . 3_667
H54C C17 3.3274 no . 2_656
H54C C41 3.2556 no . 3_667
H54C C42 3.0650 no . 3_667
H54C C46 3.3457 no . 3_667
H54C H17 2.9691 no . 2_656
H54C H41 2.9000 no . 3_667
H54C H46 2.7889 no . 3_667
H54C H42 2.5081 no . 3_667
H54C H47 3.3741 no . 3_667
H55 C47 3.2554 no . 1_655
H55 C48 3.1981 no . 1_655
H55 C49 3.5917 no . 1_655
H55 H47 3.5223 no . 1_655
H55 H48 3.4159 no . 1_655
H56 C64 3.3014 no . 4_454
H56 H20 3.0766 no . 4_454
H56 H45 3.3765 no . 4_554
H56 H64A 3.1228 no . 4_454
H56 H64B 3.5214 no . 4_454
H56 H64C 2.7661 no . 4_454
H57A C35 3.4467 no . 2_646
H57A C36 3.1693 no . 2_646
H57A C51 3.5188 no . 2_546
H57A C52 3.0923 no . 2_546
H57A H30 3.4879 no . 4_455
H57A H35 3.4632 no . 2_646
H57A H36 2.9646 no . 2_646
H57A H51A 2.9622 no . 2_546
H57A H52A 2.9381 no . 2_546
H57A H52B 2.5725 no . 2_546
H57A H61A 2.8128 no . 2_646
H57B C45 3.2661 no . 4_554
H57B C46 3.3019 no . 4_554
H57B C64 3.5964 no . 4_454
H57B H45 2.9094 no . 4_554
H57B H46 2.9841 no . 4_554
H57B H61A 3.0680 no . 2_646
H57B H64A 3.5406 no . 4_454
H57B H64C 2.8279 no . 4_454
H57C H30 3.3676 no . 4_455
H57C H36 3.0270 no . 2_646
H58A C30 3.1726 no . 4_455
H58A H16 3.4433 no . 1_455
H58A H30 2.3572 no . 4_455
H58A H52B 3.2042 no . 2_546
H58B C64 3.0021 no . 4_454
H58B H50 3.2169 no . 2_546
H58B H51A 2.9567 no . 2_546
H58B H52B 3.3573 no . 2_546
H58B H53A 3.5900 no . 2_546
H58B H64A 2.3509 no . 4_454
H58B H64C 2.7972 no . 4_454
H59A C41 3.4171 no . 4_454
H59A C42 2.8211 no . 4_454
H59A C43 3.1657 no . 4_454
H59A H64A 3.0731 no . 4_454
H59A H42 2.7909 no . 4_454
H59A H43 3.3756 no . 4_454
H59B C15 2.8995 no . 1_455
H59B C16 3.5187 no . 1_455
H59B H15 2.5122 no . 1_455
H59B H42 3.5243 no . 4_454
H60A C33 3.3513 no . 1_455
H60A C43 3.1517 no . 4_454
H60A H33 2.7172 no . 1_455
H60A H43 2.8478 no . 4_454
H60C C19 3.3461 no . 4_454
H60C C20 3.0539 no . 4_454
H60C C21 3.4406 no . 4_454
H60C H20 3.1784 no . 4_454
H60C H34 3.5647 no . 1_455
H61A C51 3.2100 no . 1_655
H61A C52 3.3582 no . 1_655
H61A C57 3.3904 no . 2_656
H61A H46 3.4674 no . 3_667
H61A H51A 2.5691 no . 1_655
H61A H51B 3.2826 no . 1_655
H61A H52A 2.7552 no . 1_655
H61A H57A 2.8128 no . 2_656
H61A H57B 3.0680 no . 2_656
H61A H63A 2.9600 no . 3_767
H61B C47 3.1272 no . 1_655
H61B C48 3.5113 no . 1_655
H61B C51 3.2377 no . 1_655
H61B H51A 2.7802 no . 1_655
H61B H51B 2.8535 no . 1_655
H61B H52A 3.3354 no . 1_655
H61B H62B 2.8734 no . 3_767
H61B H63A 2.6854 no . 3_767
H61B H47 2.7313 no . 1_655
H61B H48 3.4600 no . 1_655
H61C C51 3.3493 no . 1_655
H61C C52 3.2533 no . 1_655
H61C H51A 3.1473 no . 1_655
H61C H51B 3.0585 no . 1_655
H61C H52A 2.4480 no . 1_655
H62A H46 3.1216 no . 3_667
H62B C46 3.3647 no . 3_667
H62B C47 3.2484 no . 3_667
H62B H46 3.0591 no . 3_667
H62B H61B 2.8734 no . 3_767
H62B H62B 3.1965 no . 3_767
H62B H47 2.8321 no . 3_667
H63A C51 3.5496 no . 3_667
H63A C61 3.2498 no . 3_767
H63A H51A 2.6985 no . 3_667
H63A H53A 2.9549 no . 3_667
H63A H61A 2.9600 no . 3_767
H63A H61B 2.6854 no . 3_767
H63A H47 3.3315 no . 3_667
H63B C53 3.5153 no . 3_667
H63B H53A 2.6937 no . 3_667
H63B H53B 3.4530 no . 3_667
H64A C53 3.4638 no . 3_667
H64A C56 3.5699 no . 4_555
H64A C58 3.2294 no . 4_555
H64A H51A 3.1258 no . 3_667
H64A H53A 2.5039 no . 3_667
H64A H56 3.1228 no . 4_555
H64A H57B 3.5406 no . 4_555
H64A H58B 2.3509 no . 4_555
H64A H59A 3.0731 no . 4_555
H64B H56 3.5214 no . 4_555
H64C C45 3.5848 no . 1_655
H64C C56 3.5270 no . 4_555
H64C C57 3.4834 no . 4_555
H64C C58 3.3430 no . 4_555
H64C H56 2.7661 no . 4_555
H64C H57B 2.8279 no . 4_555
H64C H58B 2.7972 no . 4_555
H42 C14 3.2089 no . 4_455
H42 C15 3.4779 no . 4_455
H42 C16 3.4163 no . 4_455
H42 C17 3.0775 no . 4_455
H42 C18 2.9470 no . 4_455
H42 C54 3.3688 no . 3_667
H42 H17 3.4955 no . 4_455
H42 H18 3.2667 no . 4_455
H42 H53A 3.4894 no . 3_667
H42 H54A 3.5833 no . 3_667
H42 H54C 2.5081 no . 3_667
H42 H59A 2.7909 no . 4_555
H42 H59B 3.5243 no . 4_555
H43 O9 2.9289 no . 4_455
H43 C11 2.9353 no . 4_455
H43 C14 3.0710 no . 4_455
H43 C18 3.5042 no . 4_455
H43 C33 3.3373 no . 4_455
H43 H31 3.2092 no . 4_455
H43 H33 2.3998 no . 4_455
H43 H59A 3.3756 no . 4_555
H43 H60A 2.8478 no . 4_555
H47 C54 3.3347 no . 3_667
H47 H54A 2.5414 no . 3_667
H47 H54C 3.3741 no . 3_667
H47 H55 3.5223 no . 1_455
H47 H61B 2.7313 no . 1_455
H47 H62B 2.8321 no . 3_667
H47 H63A 3.3315 no . 3_667
H48 H12 3.0663 no . 1_455
H48 H15 3.1141 no . 1_455
H48 H55 3.4159 no . 1_455
H48 H61B 3.4600 no . 1_455
H49 C15 3.1995 no . 1_455
H49 C31 3.0552 no . 4_455
H49 H12 3.1626 no . 1_455
H49 H15 2.3234 no . 1_455
H49 H20 2.8710 no . 1_455
H49 H31 2.3095 no . 4_455

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

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