# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2019

####################################################################### 
# 
# 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_p4nmm_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1913722'
loop_
_audit_author_name
_audit_author_address
'Thach Tu'
;INOMAR
Vietnam
;
_audit_update_record             
;
2019-05-12 deposited with the CCDC.	2019-07-19 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_REFNR01_p4nmm_a_sq          
;
PROBLEM: Ratio of reflections to parameters is < 6 for a
RESPONSE: The size of single crystal is too small to give the good diffraction data at high resolution. Indeed, we did not observe any diffraction spot at theta > 35.862.
;
_vrf_THETM01_p4nmm_a_sq          
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The size of single crystal is too small to give the good diffraction data at theta > 35.862. Indeed, we did not observe any diffraction spot at theta > 35.862.
;
_vrf_PLAT088_p4nmm_a_sq          
;
PROBLEM: Poor Data / Parameter Ratio ....................       5.34 Note
RESPONSE: The size of single crystal is too small to give the good diffraction data at theta > 35.862. Indeed, we did not observe any diffraction spot at theta > 35.862.
;
_vrf_PLAT084_p4nmm_a_sq          
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.37 Report
RESPONSE: Low resolution data prevents the refinement with low wR2 value.
;
_vrf_PLAT201_p4nmm_a_sq          
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          9 Report
RESPONSE: Low resolution of the data prevents the the anisotropic refinement.
;
_vrf_PLAT341_p4nmm_a_sq          
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.05429 Ang.
RESPONSE: This is attributed the symmetry disorder of sulfate groups.
;
#end Validation Reply Form 
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H12 Fe3 N2 O17.64 S'
_chemical_formula_weight         882.27

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           129
_space_group_name_H-M_alt        'P 4/n m m'
_space_group_name_Hall           '-P 4a 2a'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, y+1/2, -z'
'x+1/2, -y, -z'
'y+1/2, x+1/2, -z'
'-y, -x, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'
'x, -y-1/2, z'
'-x-1/2, y, z'
'-y-1/2, -x-1/2, z'
'y, x, z'

_cell_length_a                   17.670(3)
_cell_length_b                   17.670(3)
_cell_length_c                   8.0543(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2514.8(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    150
_cell_measurement_reflns_used    1310
_cell_measurement_theta_min      3.537
_cell_measurement_theta_max      35.862

_exptl_crystal_description       Needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_F_000             882
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    7.745
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6126
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3892
_diffrn_reflns_av_unetI/netI     0.0831
_diffrn_reflns_av_R_equivalents  0.1657
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_theta_min         3.537
_diffrn_reflns_theta_max         35.862
_diffrn_reflns_theta_full        35.862
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             342
_reflns_number_gt                252
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         342
_refine_ls_number_parameters     64
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1807
_refine_ls_R_factor_gt           0.1424
_refine_ls_wR_factor_ref         0.3700
_refine_ls_wR_factor_gt          0.3451
_refine_ls_goodness_of_fit_ref   1.606
_refine_ls_restrained_S_all      1.606
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe01 Fe 0.7500 0.7500 0.2035(11) 0.042(5) Uani 1 8 d S T P . .
Fe12 Fe 0.6549(6) 0.7500 0.5522(12) 0.053(6) Uani 0.5 2 d S T P . .
C1 C 0.529(2) 0.529(2) 0.280(6) 0.17(2) Uiso 1 2 d S . P . .
H1 H 0.5331 0.5331 0.3944 0.201 Uiso 1 2 calc R U P . .
O3 O 0.602(6) 0.7500 0.888(9) 0.06(3) Uiso 0.3 2 d S . P . .
N3 N 0.469(7) 0.7500 0.903(16) 0.23(4) Uiso 0.5 2 d S . P . .
O4 O 0.553(2) 0.7500 0.691(6) 0.075(16) Uiso 0.5 2 d S . P . .
C2 C 0.5755(14) 0.5755(14) 0.016(4) 0.064(12) Uiso 1 2 d S . P . .
H2 H 0.6066 0.6066 -0.0473 0.077 Uiso 1 2 calc R U P . .
O2 O 0.715(2) 0.7500 0.944(4) 0.04(2) Uiso 0.36 2 d S . P . .
O5 O 0.7500 0.7500 0.441(5) 0.038(13) Uiso 1 8 d S . P . .
O6 O 0.6740(8) 0.8260(8) 0.716(2) 0.051(8) Uiso 1 2 d S . P . .
S4 S 0.664(2) 0.7500 0.795(4) 0.028(12) Uiso 0.25 2 d S . P . .
O7 O 0.6744(11) 0.6744(11) 0.179(3) 0.085(10) Uiso 1 2 d S . P . .
C3 C 0.6340(18) 0.6340(18) 0.252(5) 0.074(14) Uiso 1 2 d S . P . .
O9 O 0.6058(12) 0.6664(13) 0.416(3) 0.037(10) Uiso 0.5 1 d . . P . .
C4 C 0.5215(15) 0.5215(15) -0.056(5) 0.097(16) Uiso 1 2 d S . P . .
C5 C 0.464(5) 0.7500 1.103(13) 0.14(3) Uiso 0.5 2 d S . P . .
C6 C 0.5753(19) 0.5753(19) 0.189(6) 0.100(16) Uiso 1 2 d S . P . .
C7 C 0.521(2) 0.521(2) -0.223(7) 0.17(2) Uiso 1 2 d S . P . .
H7 H 0.5519 0.5519 -0.2898 0.199 Uiso 1 2 calc R U P . .
C8 C 0.542(7) 0.7500 0.845(12) 0.08(3) Uiso 0.5 2 d S . P . .
C9 C 0.410(7) 0.7500 0.784(13) 0.18(5) Uiso 0.5 2 d S . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe01 O7 1.90(3) 2_665 ?
Fe01 O7 1.90(3) 4_565 ?
Fe01 O7 1.90(3) 3_655 ?
Fe01 O7 1.90(3) . ?
Fe01 O5 1.91(4) . ?
Fe01 O2 2.18(4) 1_554 ?
Fe01 O2 2.18(3) 3_654 ?
Fe01 O2 2.18(4) 2_664 ?
Fe01 O2 2.18(3) 4_564 ?
Fe12 O5 1.904(19) . ?
Fe12 O6 1.913(18) . ?
Fe12 O6 1.913(18) 3_655 ?
Fe12 S4 1.97(4) . ?
Fe12 O9 2.03(2) 13_575 ?
Fe12 O9 2.03(3) . ?
Fe12 O4 2.12(5) . ?
Fe12 Fe12 2.376(14) 4_565 ?
Fe12 Fe12 2.376(14) 3_655 ?
C1 C7 1.34(5) 9_665 ?
C1 C6 1.37(5) . ?
C1 H1 0.9300 . ?
O3 C8 1.12(8) . ?
O3 S4 1.32(8) . ?
O3 O4 1.80(10) . ?
N3 C8 1.36(10) . ?
N3 C9 1.42(12) . ?
N3 C5 1.62(11) . ?
O4 C8 1.26(8) . ?
O4 S4 2.13(6) . ?
C2 C6 1.39(4) . ?
C2 C4 1.47(4) . ?
C2 H2 0.9300 . ?
O2 O2 0.87(6) 4_565 ?
O2 O2 0.87(6) 3_655 ?
O2 O2 1.23(8) 2_665 ?
O2 S4 1.50(5) . ?
O2 S4 2.03(4) 3_655 ?
O2 S4 2.03(4) 4_565 ?
O2 Fe01 2.18(3) 1_556 ?
O5 Fe12 1.904(19) 4_565 ?
O5 Fe12 1.904(19) 2_665 ?
O5 Fe12 1.904(19) 3_655 ?
O6 S4 1.498(18) . ?
O6 S4 1.498(18) 4_565 ?
O6 Fe12 1.913(18) 4_565 ?
S4 O6 1.498(18) 3_655 ?
S4 O2 2.03(4) 4_565 ?
S4 O2 2.03(4) 3_655 ?
S4 S4 2.16(5) 4_565 ?
S4 S4 2.16(5) 3_655 ?
S4 C8 2.19(12) . ?
O7 C3 1.17(4) . ?
C3 O9 1.52(3) . ?
C3 O9 1.52(3) 16 ?
C3 C6 1.55(4) . ?
O9 O9 1.51(4) 16 ?
C4 C7 1.35(5) . ?
C4 C4 1.40(6) 9_665 ?
C7 C1 1.34(5) 9_665 ?
C7 H7 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Fe01 O7 89.40(17) 2_665 4_565 ?
O7 Fe01 O7 89.40(18) 2_665 3_655 ?
O7 Fe01 O7 168.2(17) 4_565 3_655 ?
O7 Fe01 O7 168.2(17) 2_665 . ?
O7 Fe01 O7 89.40(18) 4_565 . ?
O7 Fe01 O7 89.40(17) 3_655 . ?
O7 Fe01 O5 95.9(8) 2_665 . ?
O7 Fe01 O5 95.9(8) 4_565 . ?
O7 Fe01 O5 95.9(8) 3_655 . ?
O7 Fe01 O5 95.9(8) . . ?
O7 Fe01 O2 95.8(11) 2_665 1_554 ?
O7 Fe01 O2 72.7(11) 4_565 1_554 ?
O7 Fe01 O2 95.8(11) 3_655 1_554 ?
O7 Fe01 O2 72.7(11) . 1_554 ?
O5 Fe01 O2 163.6(11) . 1_554 ?
O7 Fe01 O2 95.8(11) 2_665 3_654 ?
O7 Fe01 O2 95.8(11) 4_565 3_654 ?
O7 Fe01 O2 72.7(11) 3_655 3_654 ?
O7 Fe01 O2 72.7(11) . 3_654 ?
O5 Fe01 O2 163.6(11) . 3_654 ?
O2 Fe01 O2 23.0(15) 1_554 3_654 ?
O7 Fe01 O2 72.7(11) 2_665 2_664 ?
O7 Fe01 O2 95.8(11) 4_565 2_664 ?
O7 Fe01 O2 72.7(11) 3_655 2_664 ?
O7 Fe01 O2 95.8(11) . 2_664 ?
O5 Fe01 O2 163.6(11) . 2_664 ?
O2 Fe01 O2 33(2) 1_554 2_664 ?
O2 Fe01 O2 23.0(15) 3_654 2_664 ?
O7 Fe01 O2 72.7(11) 2_665 4_564 ?
O7 Fe01 O2 72.7(11) 4_565 4_564 ?
O7 Fe01 O2 95.8(11) 3_655 4_564 ?
O7 Fe01 O2 95.8(11) . 4_564 ?
O5 Fe01 O2 163.6(11) . 4_564 ?
O2 Fe01 O2 23.0(15) 1_554 4_564 ?
O2 Fe01 O2 33(2) 3_654 4_564 ?
O2 Fe01 O2 23.0(15) 2_664 4_564 ?
O5 Fe12 O6 99.7(9) . . ?
O5 Fe12 O6 99.7(9) . 3_655 ?
O6 Fe12 O6 89.2(11) . 3_655 ?
O5 Fe12 S4 113.5(16) . . ?
O6 Fe12 S4 45.4(6) . . ?
O6 Fe12 S4 45.4(6) 3_655 . ?
O5 Fe12 O9 97.1(10) . 13_575 ?
O6 Fe12 O9 86.4(9) . 13_575 ?
O6 Fe12 O9 163.1(11) 3_655 13_575 ?
S4 Fe12 O9 124.8(9) . 13_575 ?
O5 Fe12 O9 97.1(10) . . ?
O6 Fe12 O9 163.1(11) . . ?
O6 Fe12 O9 86.4(9) 3_655 . ?
S4 Fe12 O9 124.8(9) . . ?
O9 Fe12 O9 93.1(13) 13_575 . ?
O5 Fe12 O4 176.1(17) . . ?
O6 Fe12 O4 77.6(10) . . ?
O6 Fe12 O4 77.6(10) 3_655 . ?
S4 Fe12 O4 62.6(16) . . ?
O9 Fe12 O4 85.6(12) 13_575 . ?
O9 Fe12 O4 85.6(12) . . ?
O5 Fe12 Fe12 51.4(4) . 4_565 ?
O6 Fe12 Fe12 51.6(5) . 4_565 ?
O6 Fe12 Fe12 111.8(6) 3_655 4_565 ?
S4 Fe12 Fe12 86.8(8) . 4_565 ?
O9 Fe12 Fe12 77.8(6) 13_575 4_565 ?
O9 Fe12 Fe12 144.6(8) . 4_565 ?
O4 Fe12 Fe12 126.9(6) . 4_565 ?
O5 Fe12 Fe12 51.4(4) . 3_655 ?
O6 Fe12 Fe12 111.8(6) . 3_655 ?
O6 Fe12 Fe12 51.6(5) 3_655 3_655 ?
S4 Fe12 Fe12 86.8(8) . 3_655 ?
O9 Fe12 Fe12 144.6(8) 13_575 3_655 ?
O9 Fe12 Fe12 77.8(6) . 3_655 ?
O4 Fe12 Fe12 126.9(6) . 3_655 ?
Fe12 Fe12 Fe12 90.000(5) 4_565 3_655 ?
C7 C1 C6 128(5) 9_665 . ?
C7 C1 H1 116.0 9_665 . ?
C6 C1 H1 116.0 . . ?
C8 O3 S4 128(10) . . ?
C8 O3 O4 44(6) . . ?
S4 O3 O4 84(5) . . ?
C8 N3 C9 118(10) . . ?
C8 N3 C5 114(10) . . ?
C9 N3 C5 128(10) . . ?
C8 O4 O3 38(5) . . ?
C8 O4 Fe12 131(6) . . ?
O3 O4 Fe12 93(4) . . ?
C8 O4 S4 76(6) . . ?
O3 O4 S4 38(3) . . ?
Fe12 O4 S4 55.2(15) . . ?
C6 C2 C4 113(4) . . ?
C6 C2 H2 123.4 . . ?
C4 C2 H2 123.4 . . ?
O2 O2 O2 90.01(5) 4_565 3_655 ?
O2 O2 O2 45.00(2) 4_565 2_665 ?
O2 O2 O2 45.00(3) 3_655 2_665 ?
O2 O2 S4 115.3(13) 4_565 . ?
O2 O2 S4 115.3(13) 3_655 . ?
O2 O2 S4 127(2) 2_665 . ?
O2 O2 S4 108.5(11) 4_565 3_655 ?
O2 O2 S4 41.9(13) 3_655 3_655 ?
O2 O2 S4 72.4(11) 2_665 3_655 ?
S4 O2 S4 73.4(19) . 3_655 ?
O2 O2 S4 41.9(13) 4_565 4_565 ?
O2 O2 S4 108.5(11) 3_655 4_565 ?
O2 O2 S4 72.4(11) 2_665 4_565 ?
S4 O2 S4 73.4(19) . 4_565 ?
S4 O2 S4 97(3) 3_655 4_565 ?
O2 O2 Fe01 78.5(7) 4_565 1_556 ?
O2 O2 Fe01 78.5(7) 3_655 1_556 ?
O2 O2 Fe01 73.6(11) 2_665 1_556 ?
S4 O2 Fe01 159(3) . 1_556 ?
S4 O2 Fe01 118.6(16) 3_655 1_556 ?
S4 O2 Fe01 118.6(16) 4_565 1_556 ?
Fe12 O5 Fe12 77.2(9) . 4_565 ?
Fe12 O5 Fe12 124(2) . 2_665 ?
Fe12 O5 Fe12 77.2(9) 4_565 2_665 ?
Fe12 O5 Fe12 77.2(9) . 3_655 ?
Fe12 O5 Fe12 124(2) 4_565 3_655 ?
Fe12 O5 Fe12 77.2(9) 2_665 3_655 ?
Fe12 O5 Fe01 118.1(10) . . ?
Fe12 O5 Fe01 118.1(10) 4_565 . ?
Fe12 O5 Fe01 118.1(10) 2_665 . ?
Fe12 O5 Fe01 118.1(10) 3_655 . ?
S4 O6 S4 92(3) . 4_565 ?
S4 O6 Fe12 122.6(19) . 4_565 ?
S4 O6 Fe12 69.1(13) 4_565 4_565 ?
S4 O6 Fe12 69.1(13) . . ?
S4 O6 Fe12 122.6(19) 4_565 . ?
Fe12 O6 Fe12 76.8(10) 4_565 . ?
O3 S4 O6 110(2) . . ?
O3 S4 O6 110(2) . 3_655 ?
O6 S4 O6 127(3) . 3_655 ?
O3 S4 O2 93(5) . . ?
O6 S4 O2 105.4(15) . . ?
O6 S4 O2 105.4(15) 3_655 . ?
O3 S4 Fe12 120(5) . . ?
O6 S4 Fe12 65.4(13) . . ?
O6 S4 Fe12 65.4(13) 3_655 . ?
O2 S4 Fe12 147(3) . . ?
O3 S4 O2 107(5) . 4_565 ?
O6 S4 O2 83.6(18) . 4_565 ?
O6 S4 O2 115.5(19) 3_655 4_565 ?
O2 S4 O2 22.7(16) . 4_565 ?
Fe12 S4 O2 130(2) . 4_565 ?
O3 S4 O2 107(5) . 3_655 ?
O6 S4 O2 115.5(19) . 3_655 ?
O6 S4 O2 83.6(18) 3_655 3_655 ?
O2 S4 O2 22.7(16) . 3_655 ?
Fe12 S4 O2 130(2) . 3_655 ?
O2 S4 O2 35(2) 4_565 3_655 ?
O3 S4 O4 58(4) . . ?
O6 S4 O4 86.8(15) . . ?
O6 S4 O4 86.8(15) 3_655 . ?
O2 S4 O4 150(3) . . ?
Fe12 S4 O4 62.3(16) . . ?
O2 S4 O4 157.1(18) 4_565 . ?
O2 S4 O4 157.1(19) 3_655 . ?
O3 S4 S4 126(2) . 4_565 ?
O6 S4 S4 44.0(14) . 4_565 ?
O6 S4 S4 123.2(16) 3_655 4_565 ?
O2 S4 S4 64.7(13) . 4_565 ?
Fe12 S4 S4 93.2(8) . 4_565 ?
O2 S4 S4 41.9(13) 4_565 4_565 ?
O2 S4 S4 71.6(11) 3_655 4_565 ?
O4 S4 S4 130.5(6) . 4_565 ?
O3 S4 S4 126(2) . 3_655 ?
O6 S4 S4 123.2(16) . 3_655 ?
O6 S4 S4 44.0(14) 3_655 3_655 ?
O2 S4 S4 64.7(13) . 3_655 ?
Fe12 S4 S4 93.2(8) . 3_655 ?
O2 S4 S4 71.6(11) 4_565 3_655 ?
O2 S4 S4 41.9(13) 3_655 3_655 ?
O4 S4 S4 130.5(6) . 3_655 ?
S4 S4 S4 90.001(15) 4_565 3_655 ?
O3 S4 C8 24(5) . . ?
O6 S4 C8 101.4(17) . . ?
O6 S4 C8 101.4(17) 3_655 . ?
O2 S4 C8 117(4) . . ?
Fe12 S4 C8 96(3) . . ?
O2 S4 C8 129(3) 4_565 . ?
O2 S4 C8 129(3) 3_655 . ?
O4 S4 C8 34(2) . . ?
S4 S4 C8 134.0(5) 4_565 . ?
S4 S4 C8 134.0(5) 3_655 . ?
C3 O7 Fe01 144(3) . . ?
O7 C3 O9 114(3) . . ?
O7 C3 O9 114(3) . 16 ?
O9 C3 O9 60(2) . 16 ?
O7 C3 C6 131(4) . . ?
O9 C3 C6 108(3) . . ?
O9 C3 C6 108(3) 16 . ?
O9 O9 C3 60.2(11) 16 . ?
O9 O9 Fe12 102.2(6) 16 . ?
C3 O9 Fe12 127(2) . . ?
C7 C4 C4 130(6) . 9_665 ?
C7 C4 C2 113(4) . . ?
C4 C4 C2 116(5) 9_665 . ?
C1 C6 C2 122(5) . . ?
C1 C6 C3 129(5) . . ?
C2 C6 C3 109(4) . . ?
C1 C7 C4 110(6) 9_665 . ?
C1 C7 H7 125.1 9_665 . ?
C4 C7 H7 125.1 . . ?
O3 C8 O4 98(10) . . ?
O3 C8 N3 142(10) . . ?
O4 C8 N3 119(10) . . ?
O3 C8 S4 28(6) . . ?
O4 C8 S4 70(6) . . ?
N3 C8 S4 171(10) . . ?

_refine_diff_density_max         0.492
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.122




