# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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. 
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#######################################################################

data_mo_v616_0m
_database_code_depnum_ccdc_archive 'CCDC 1832927'
_audit_update_record             
;
2018-06-01 deposited with the CCDC.
2018-06-05 downloaded from the CCDC.
;

_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            'C24 H68 Cs6 Fe3 N18 O55 S12'
_chemical_formula_weight         2838.69
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_space_group_IT_number           15
_symmetry_space_group_name_H-M   C2/c
_space_group_name_Hall           '-C 2yc'

_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, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   34.4273(12)
_cell_length_b                   11.4107(4)
_cell_length_c                   26.1316(9)
_cell_angle_alpha                90
_cell_angle_beta                 128.2290(8)
_cell_angle_gamma                90
_cell_volume                     8064.0(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9983
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      27.97

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.338
_exptl_crystal_F_000             5512
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    3.631
_shelx_estimated_absorpt_T_min   0.325
_shelx_estimated_absorpt_T_max   0.965
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.879
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_process_details   
; 
 SADABS Version 2008/1 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_special_details           
; 
 It should be noted that the esd's of the cell dimensions are probably too low;
 they should be multiplied by a factor of 2 to 10
;
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_specimen_support 'magnetic support with MicroMount'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Microfocus source E025 IuS'
_diffrn_source_type              'Bruker APEX DUO'
_diffrn_source_power             50
_diffrn_source_current           0.6
_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
_diffrn_radiation_monochromator  'Quazar MX Multilayer Optics'
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measurement_device_type  'APEX DUO Kappa 4-axis goniometer'
_diffrn_measurement_method       
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            38646
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.583
_diffrn_reflns_theta_max         28.010
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9659
_reflns_number_gt                7746
_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.

 _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       'Bruker APEX3 v2015.9-0'
_computing_cell_refinement       'Bruker APEX3 v2015.9-0'
_computing_data_reduction        'Bruker SAINT V8.35A'
_computing_structure_solution    'SHELXT V2014/4 (Sheldrick 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    
;
 SHELXle: C.B. Huebschle, G.M. Sheldrick & B. Dittrich
 J.Appl.Cryst. (2011) 44, 1281-1284.
;
_computing_publication_material  'XCIF, SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.1164P)²+393.9954P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9659
_refine_ls_number_parameters     585
_refine_ls_number_restraints     921
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0684
_refine_ls_wR_factor_ref         0.2144
_refine_ls_wR_factor_gt          0.1989
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Fe1 Fe 0.69301(4) 0.61178(9) 0.83814(5) 0.0065(2) Uani 1 1 d D U . . .
Fe2 Fe 0.7500 0.7500 1.0000 0.0031(3) Uani 1 2 d S U P . .
S1 S 0.56948(7) 0.71569(18) 0.99265(9) 0.0124(4) Uani 1 1 d . U . . .
S2 S 0.48233(8) 0.62414(19) 0.85983(10) 0.0166(4) Uani 1 1 d . U . . .
S3 S 0.73219(8) 1.14802(17) 0.85457(10) 0.0129(4) Uani 1 1 d . U . . .
S4 S 0.81335(8) 1.23036(18) 0.84946(9) 0.0135(4) Uani 1 1 d . U . . .
S5 S 0.59215(8) 1.10520(18) 0.91819(10) 0.0158(4) Uani 1 1 d . U . . .
S6 S 0.60833(8) 1.36112(17) 0.90675(9) 0.0121(4) Uani 1 1 d . U . . .
N1 N 0.6527(2) 0.6793(5) 0.8708(3) 0.0057(9) Uani 1 1 d . U . . .
N2 N 0.6780(2) 0.7363(5) 0.9299(3) 0.0049(9) Uani 1 1 d . U . . .
N3 N 0.5995(2) 0.7410(5) 0.8843(3) 0.0072(9) Uani 1 1 d . U . . .
N4 N 0.7613(2) 0.8076(5) 0.9392(3) 0.0056(9) Uani 1 1 d . U . . .
N5 N 0.7416(2) 0.7648(6) 0.8782(3) 0.0077(9) Uani 1 1 d . U . . .
N6 N 0.7878(2) 0.9160(6) 0.8974(3) 0.0090(10) Uani 1 1 d . U . . .
N7 N 0.7377(2) 0.9134(5) 1.0094(3) 0.0057(9) Uani 1 1 d . U . . .
N8 N 0.7518(2) 0.9674(5) 1.0657(3) 0.0068(10) Uani 1 1 d . U . . .
N9 N 0.7061(2) 1.0901(5) 0.9849(3) 0.0083(10) Uani 1 1 d . U . . .
O1 O 0.6455(2) 0.6961(5) 0.7490(3) 0.0146(11) Uani 1 1 d D U . . .
H1O1 H 0.6146(10) 0.684(7) 0.719(2) 0.022 Uiso 1 1 d D U . . .
H1O2 H 0.6520(12) 0.752(6) 0.734(2) 0.022 Uiso 1 1 d D U . . .
O2 O 0.6532(2) 0.4476(5) 0.8148(3) 0.0146(10) Uani 1 1 d D U . . .
H2O1 H 0.672(3) 0.393(5) 0.819(4) 0.022 Uiso 1 1 d D U . . .
H2O2 H 0.650(3) 0.434(6) 0.844(3) 0.022 Uiso 1 1 d D U . . .
O3 O 0.7303(2) 0.5511(6) 0.8034(3) 0.0179(11) Uani 1 1 d D U . . .
H3O1 H 0.751(3) 0.493(5) 0.819(3) 0.027 Uiso 1 1 d D U . . .
H3O2 H 0.739(3) 0.593(3) 0.785(4) 0.027 Uiso 1 1 d D U . . .
O4 O 0.4536(3) 0.7293(7) 0.8468(4) 0.0285(11) Uani 1 1 d . U . . .
O5 O 0.4773(2) 0.5350(6) 0.8952(3) 0.0223(11) Uani 1 1 d . U . . .
O6 O 0.4746(2) 0.5829(6) 0.8019(3) 0.0207(11) Uani 1 1 d . U . . .
O7 O 0.6197(2) 0.7516(6) 1.0235(3) 0.0186(12) Uani 1 1 d . U . . .
O8 O 0.5379(3) 0.8121(6) 0.9835(3) 0.0224(10) Uani 1 1 d . U . . .
O9 O 0.5659(2) 0.6161(6) 1.0240(3) 0.0197(11) Uani 1 1 d . U . . .
O10 O 0.7106(2) 1.2594(5) 0.8209(3) 0.0174(11) Uani 1 1 d . U . . .
O11 O 0.7591(2) 1.1558(5) 0.9244(3) 0.0159(11) Uani 1 1 d . U . . .
O12 O 0.6959(2) 1.0530(5) 0.8239(3) 0.0166(11) Uani 1 1 d . U . . .
O13 O 0.8322(3) 1.2905(5) 0.9099(3) 0.0188(11) Uani 1 1 d . U . . .
O14 O 0.7805(2) 1.3017(6) 0.7918(3) 0.0181(11) Uani 1 1 d . U . . .
O15 O 0.8522(2) 1.1737(6) 0.8517(3) 0.0170(10) Uani 1 1 d . U . . .
O16 O 0.5833(2) 1.0607(6) 0.8596(3) 0.0306(14) Uani 1 1 d D U . . .
O17 O 0.5487(3) 1.1539(6) 0.9068(4) 0.0267(12) Uani 1 1 d D U . . .
O18 O 0.6172(2) 1.0187(5) 0.9706(3) 0.0210(12) Uani 1 1 d . U . . .
O19 O 0.5721(3) 1.3337(6) 0.8381(3) 0.0232(12) Uani 1 1 d . U . . .
O20 O 0.6490(2) 1.4308(5) 0.9201(3) 0.0178(11) Uani 1 1 d . U . . .
O21 O 0.5867(3) 1.4068(6) 0.9351(3) 0.0217(11) Uani 1 1 d . U . . .
C1 C 0.6061(3) 0.6823(6) 0.8443(4) 0.0080(11) Uani 1 1 d . U . . .
H1A H 0.5803 0.6490 0.8033 0.010 Uiso 1 1 calc R U . . .
C2 C 0.6450(3) 0.7741(6) 0.9363(3) 0.0065(10) Uani 1 1 d . U . . .
H2 H 0.6523 0.8181 0.9721 0.008 Uiso 1 1 calc R U . . .
C3 C 0.5542(3) 0.7614(7) 0.8767(4) 0.0098(11) Uani 1 1 d . U . . .
H3A H 0.5255 0.7603 0.8298 0.012 Uiso 1 1 calc DR U . . .
H3B H 0.5558 0.8399 0.8940 0.012 Uiso 1 1 calc DR U . . .
C4 C 0.5468(3) 0.6682(7) 0.9126(4) 0.0121(10) Uani 1 1 d . U . . .
H4 H 0.5666 0.5980 0.9187 0.015 Uiso 1 1 calc R U . . .
C5 C 0.7892(3) 0.8998(6) 0.9498(3) 0.0064(10) Uani 1 1 d . U . . .
H5 H 0.8072 0.9467 0.9880 0.008 Uiso 1 1 calc R U . . .
C6 C 0.7580(3) 0.8315(7) 0.8545(4) 0.0092(11) Uani 1 1 d . U . . .
H6 H 0.7500 0.8217 0.8128 0.011 Uiso 1 1 calc R U . . .
C7 C 0.8131(3) 1.0140(7) 0.8923(4) 0.0123(11) Uani 1 1 d . U . . .
H7A H 0.8326 0.9830 0.8792 0.015 Uiso 1 1 calc R U . . .
H7B H 0.8363 1.0510 0.9357 0.015 Uiso 1 1 calc R U . . .
C8 C 0.7773(3) 1.1066(7) 0.8433(4) 0.0125(10) Uani 1 1 d . U . . .
H8 H 0.7590 1.0724 0.7987 0.015 Uiso 1 1 calc R U . . .
C9 C 0.7102(3) 0.9896(6) 0.9613(3) 0.0073(11) Uani 1 1 d . U . . .
H9 H 0.6955 0.9756 0.9169 0.009 Uiso 1 1 calc R U . . .
C10 C 0.7330(3) 1.0728(7) 1.0503(3) 0.0094(11) Uani 1 1 d . U . . .
H10 H 0.7375 1.1292 1.0803 0.011 Uiso 1 1 calc R U . . .
C11 C 0.6791(3) 1.1954(7) 0.9470(4) 0.0103(11) Uani 1 1 d . U . . .
H11A H 0.6659 1.1837 0.9013 0.012 Uiso 1 1 calc R U . . .
H11B H 0.7021 1.2627 0.9649 0.012 Uiso 1 1 calc R U . . .
C12 C 0.6364(3) 1.2233(7) 0.9484(4) 0.0103(10) Uani 1 1 d . U . . .
H12 H 0.6511 1.2356 0.9951 0.012 Uiso 1 1 calc R U . . .
Cs1 Cs 0.46206(3) 0.98498(8) 0.87371(5) 0.0457(2) Uani 0.95 1 d . U P A 1
Cs1' Cs 0.3828(6) 0.9530(14) 0.8250(9) 0.0457(2) Uani 0.05 1 d . U P A 2
Cs2 Cs 0.45558(2) 0.65596(5) 0.98900(3) 0.01863(15) Uani 1 1 d . U . . .
Cs3 Cs 0.53447(2) 0.32192(6) 0.70020(3) 0.02321(17) Uani 0.95 1 d . U P B 1
Cs3' Cs 0.5150(6) 0.2940(14) 0.7199(7) 0.040(3) Uani 0.05 1 d . U P B -2
O1W O 0.8157(3) 0.8875(7) 0.7896(4) 0.0316(17) Uani 1 1 d D . . . .
H1W1 H 0.7888(15) 0.860(9) 0.7557(19) 0.047 Uiso 1 1 d D U . . .
H1W2 H 0.825(4) 0.837(8) 0.819(4) 0.047 Uiso 1 1 d D U . . .
O2W O 0.8304(3) 0.5481(7) 0.8921(3) 0.0279(15) Uani 1 1 d . . . . .
H2W1 H 0.8468 0.5933 0.9255 0.042 Uiso 1 1 d R U . . .
H2W2 H 0.8405 0.4786 0.9077 0.042 Uiso 1 1 d R U . . .
O3W O 0.4429(3) 0.9492(8) 0.9754(4) 0.0410(14) Uani 1 1 d . U . A 1
H3W1 H 0.4478 1.0240 0.9771 0.061 Uiso 1 1 d R U . A 1
H3W2 H 0.4254 0.9426 0.9889 0.061 Uiso 1 1 d R U . A 1
O4W O 0.5878(4) 0.2816(8) 0.6423(5) 0.0444(18) Uani 1 1 d D U . . .
H4W1 H 0.5750 0.3219 0.6037 0.067 Uiso 1 1 d DR U . B .
H4W2 H 0.595(6) 0.3412(18) 0.666(2) 0.067 Uiso 1 1 d D U . . .
O5W O 0.5956(3) 0.0963(8) 0.7640(4) 0.0449(19) Uani 1 1 d D U . . .
H5W1 H 0.5938 0.0735 0.7942 0.067 Uiso 1 1 d DR U . B .
H5W2 H 0.6256 0.0796 0.7806 0.067 Uiso 1 1 d DR U . . .
O6W O 0.3605(3) 1.0727(9) 0.8180(4) 0.0415(18) Uani 0.95 1 d D U P A 1
H6W1 H 0.3484 1.0388 0.8342 0.062 Uiso 0.95 1 d DR U P A 1
H6W2 H 0.3375 1.0662 0.7760 0.062 Uiso 0.95 1 d DR U P A 1
O6W' O 0.4951(6) 0.9621(8) 0.8483(7) 0.0457(2) Uani 0.05 1 d D U P A 2
H6W3 H 0.5205 1.0038 0.8633 0.069 Uiso 0.05 1 d DR U P A 2
H6W4 H 0.4867 0.9345 0.8125 0.069 Uiso 0.05 1 d DR U P A 2
O7W O 0.5000 0.9345(15) 0.7500 0.030(6) Uani 0.4 2 d DS TU P C 1
H7W1 H 0.5194 0.9938 0.7816 0.044 Uiso 0.2 1 d DR U P C 1
H7W2 H 0.4756 0.9792 0.7184 0.044 Uiso 0.2 1 d DR U P C 1
O7W' O 0.5128(4) 0.9407(16) 0.7407(8) 0.028(5) Uani 0.3 1 d D U P D 2
H7W3 H 0.5272 0.9759 0.7799 0.042 Uiso 0.3 1 d DR U P D 2
H7W4 H 0.4905 1.0022 0.7049 0.042 Uiso 0.3 1 d DR U P D 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 2.076(5) . ?
Fe1 O3 2.096(6) . ?
Fe1 N1 2.173(6) . ?
Fe1 O2 2.173(6) . ?
Fe1 N5 2.184(7) . ?
Fe1 N8 2.198(6) 7_667 ?
Fe2 N7 1.960(6) 7_667 ?
Fe2 N7 1.960(6) . ?
Fe2 N4 1.969(6) . ?
Fe2 N4 1.969(6) 7_667 ?
Fe2 N2 1.976(6) . ?
Fe2 N2 1.976(6) 7_667 ?
S1 O7 1.443(6) . ?
S1 O9 1.450(6) . ?
S1 O8 1.459(7) . ?
S1 C4 1.804(8) . ?
S1 Cs2 3.923(2) . ?
S2 O6 1.444(7) . ?
S2 O4 1.454(8) . ?
S2 O5 1.455(7) . ?
S2 C4 1.814(8) . ?
S2 Cs3 3.683(2) 2_656 ?
S2 Cs2 4.028(2) . ?
S3 O11 1.451(6) . ?
S3 O10 1.461(6) . ?
S3 O12 1.463(6) . ?
S3 C8 1.812(8) . ?
S4 O14 1.451(6) . ?
S4 O15 1.455(7) . ?
S4 O13 1.456(6) . ?
S4 C8 1.821(8) . ?
S4 Cs1' 3.804(16) 3 ?
S4 Cs2 3.987(2) 3 ?
S5 O17 1.444(8) . ?
S5 O16 1.455(6) . ?
S5 O18 1.460(6) . ?
S5 C12 1.809(8) . ?
S5 Cs1 4.105(2) . ?
S6 O21 1.436(7) . ?
S6 O19 1.450(7) . ?
S6 O20 1.452(7) . ?
S6 C12 1.814(8) . ?
S6 Cs3 3.895(2) 2_666 ?
N1 C1 1.295(10) . ?
N1 N2 1.379(8) . ?
N2 C2 1.317(9) . ?
N3 C2 1.345(10) . ?
N3 C1 1.374(9) . ?
N3 C3 1.463(9) . ?
N4 C5 1.333(9) . ?
N4 N5 1.378(8) . ?
N5 C6 1.312(10) . ?
N6 C6 1.348(10) . ?
N6 C5 1.352(9) . ?
N6 C7 1.471(10) . ?
N7 C9 1.326(9) . ?
N7 N8 1.378(8) . ?
N8 C10 1.305(10) . ?
N8 Fe1 2.198(6) 7_667 ?
N9 C9 1.349(9) . ?
N9 C10 1.364(9) . ?
N9 C11 1.466(10) . ?
O1 Cs1' 3.310(19) 2_656 ?
O2 Cs3 3.547(6) . ?
O4 Cs1 2.973(8) . ?
O4 Cs1' 3.327(18) . ?
O4 Cs2 3.769(8) . ?
O5 Cs2 3.255(7) 5_667 ?
O5 Cs2 3.277(7) . ?
O5 Cs3 3.323(7) 2_656 ?
O6 Cs3 2.992(7) 2_656 ?
O8 Cs1 3.109(7) . ?
O8 Cs2 3.424(7) . ?
O9 Cs2 3.161(6) 5_667 ?
O9 Cs2 3.342(7) . ?
O12 Cs1' 3.277(18) 2_656 ?
O13 Cs2 3.716(7) 3 ?
O14 Cs1' 3.516(18) 3 ?
O15 Cs2 3.126(6) 3 ?
O15 Cs1' 3.558(17) 3 ?
O17 Cs3 3.128(7) 2_666 ?
O17 Cs1 3.189(7) . ?
O17 Cs2 3.555(8) 5_677 ?
O19 Cs3 2.984(7) 1_565 ?
O19 Cs3 3.153(7) 2_666 ?
O21 Cs2 3.182(7) 5_677 ?
O21 Cs3 3.548(7) 2_666 ?
C3 C4 1.541(10) . ?
C7 C8 1.524(11) . ?
C11 C12 1.525(11) . ?
Cs1 O6W 3.007(8) . ?
Cs1 O5W 3.109(9) 2_666 ?
Cs1 O3W 3.135(9) . ?
Cs1 O3W 3.294(9) 5_677 ?
Cs1 O4W 3.700(10) 2_666 ?
Cs1 Cs3 4.3373(11) 2_666 ?
Cs1 Cs2 4.9044(10) . ?
Cs1 Cs2 5.0108(11) 5_677 ?
Cs1' O12 3.277(18) 2_656 ?
Cs1' O5W 3.285(19) 2_666 ?
Cs1' O1 3.310(19) 2_656 ?
Cs1' O2W 3.38(2) 3_455 ?
Cs1' O14 3.516(17) 3_445 ?
Cs1' O6W' 3.52(2) . ?
Cs1' O15 3.558(17) 3_445 ?
Cs1' S4 3.804(16) 3_445 ?
Cs1' Cs2 4.779(16) . ?
Cs2 O15 3.126(6) 3_445 ?
Cs2 O9 3.161(7) 5_667 ?
Cs2 O21 3.182(7) 5_677 ?
Cs2 O5 3.255(7) 5_667 ?
Cs2 O3W 3.365(9) . ?
Cs2 O17 3.555(8) 5_677 ?
Cs2 O13 3.716(7) 3_445 ?
Cs3 O19 2.983(7) 1_545 ?
Cs3 O6 2.992(7) 2_656 ?
Cs3 O4W 3.053(10) . ?
Cs3 O5W 3.081(9) . ?
Cs3 O17 3.128(7) 2_646 ?
Cs3 O19 3.153(7) 2_646 ?
Cs3 O5 3.323(7) 2_656 ?
Cs3 O21 3.548(7) 2_646 ?
Cs3 S2 3.683(2) 2_656 ?
Cs3 S6 3.895(2) 2_646 ?
Cs3 Cs1 4.3373(11) 2_646 ?
Cs3' O5W 3.186(18) . ?
O2W Cs1' 3.38(2) 3_545 ?
O3W Cs1 3.294(9) 5_677 ?
O4W Cs1 3.700(10) 2_646 ?
O5W Cs1 3.109(9) 2_646 ?
O5W Cs1' 3.285(19) 2_646 ?
O7W' O7W' 1.24(4) 2_656 ?

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
O1 Fe1 O3 86.3(2) . . ?
O1 Fe1 N1 91.4(2) . . ?
O3 Fe1 N1 177.7(2) . . ?
O1 Fe1 O2 99.3(2) . . ?
O3 Fe1 O2 92.4(2) . . ?
N1 Fe1 O2 88.3(2) . . ?
O1 Fe1 N5 90.3(2) . . ?
O3 Fe1 N5 88.8(2) . . ?
N1 Fe1 N5 90.8(2) . . ?
O2 Fe1 N5 170.4(2) . . ?
O1 Fe1 N8 175.2(2) . 7_667 ?
O3 Fe1 N8 91.8(2) . 7_667 ?
N1 Fe1 N8 90.4(2) . 7_667 ?
O2 Fe1 N8 85.2(2) . 7_667 ?
N5 Fe1 N8 85.2(2) . 7_667 ?
N7 Fe2 N7 180.0 7_667 . ?
N7 Fe2 N4 92.9(2) 7_667 . ?
N7 Fe2 N4 87.1(3) . . ?
N7 Fe2 N4 87.1(3) 7_667 7_667 ?
N7 Fe2 N4 92.9(2) . 7_667 ?
N4 Fe2 N4 180.0 . 7_667 ?
N7 Fe2 N2 93.1(3) 7_667 . ?
N7 Fe2 N2 86.9(3) . . ?
N4 Fe2 N2 92.3(2) . . ?
N4 Fe2 N2 87.7(2) 7_667 . ?
N7 Fe2 N2 86.9(3) 7_667 7_667 ?
N7 Fe2 N2 93.1(3) . 7_667 ?
N4 Fe2 N2 87.7(2) . 7_667 ?
N4 Fe2 N2 92.3(2) 7_667 7_667 ?
N2 Fe2 N2 180.0 . 7_667 ?
O7 S1 O9 113.5(4) . . ?
O7 S1 O8 113.1(4) . . ?
O9 S1 O8 111.6(4) . . ?
O7 S1 C4 104.1(4) . . ?
O9 S1 C4 107.0(4) . . ?
O8 S1 C4 107.0(4) . . ?
O7 S1 Cs2 153.8(3) . . ?
O9 S1 Cs2 56.2(3) . . ?
O8 S1 Cs2 59.6(3) . . ?
C4 S1 Cs2 102.1(3) . . ?
O6 S2 O4 111.4(4) . . ?
O6 S2 O5 114.9(4) . . ?
O4 S2 O5 113.2(4) . . ?
O6 S2 C4 103.4(4) . . ?
O4 S2 C4 106.4(4) . . ?
O5 S2 C4 106.3(4) . . ?
O6 S2 Cs3 51.0(3) . 2_656 ?
O4 S2 Cs3 140.2(3) . 2_656 ?
O5 S2 Cs3 64.4(3) . 2_656 ?
C4 S2 Cs3 112.3(3) . 2_656 ?
O6 S2 Cs2 156.7(3) . . ?
O4 S2 Cs2 69.4(3) . . ?
O5 S2 Cs2 49.6(3) . . ?
C4 S2 Cs2 98.3(3) . . ?
Cs3 S2 Cs2 112.60(5) 2_656 . ?
O11 S3 O10 113.3(4) . . ?
O11 S3 O12 113.5(4) . . ?
O10 S3 O12 111.8(4) . . ?
O11 S3 C8 106.0(4) . . ?
O10 S3 C8 107.3(4) . . ?
O12 S3 C8 104.1(4) . . ?
O14 S4 O15 113.5(4) . . ?
O14 S4 O13 113.6(4) . . ?
O15 S4 O13 112.6(4) . . ?
O14 S4 C8 107.0(4) . . ?
O15 S4 C8 102.7(4) . . ?
O13 S4 C8 106.4(4) . . ?
O14 S4 Cs1' 67.6(4) . 3 ?
O15 S4 Cs1' 69.2(4) . 3 ?
O13 S4 Cs1' 87.9(4) . 3 ?
C8 S4 Cs1' 165.6(4) . 3 ?
O14 S4 Cs2 142.8(3) . 3 ?
O15 S4 Cs2 44.7(2) . 3 ?
O13 S4 Cs2 68.7(3) . 3 ?
C8 S4 Cs2 107.5(3) . 3 ?
Cs1' S4 Cs2 75.6(2) 3 3 ?
O17 S5 O16 113.7(4) . . ?
O17 S5 O18 113.0(4) . . ?
O16 S5 O18 111.6(4) . . ?
O17 S5 C12 106.8(4) . . ?
O16 S5 C12 106.9(4) . . ?
O18 S5 C12 104.2(4) . . ?
O17 S5 Cs1 42.3(3) . . ?
O16 S5 Cs1 96.0(3) . . ?
O18 S5 Cs1 87.0(3) . . ?
C12 S5 Cs1 148.1(3) . . ?
O21 S6 O19 113.2(4) . . ?
O21 S6 O20 114.1(4) . . ?
O19 S6 O20 112.3(4) . . ?
O21 S6 C12 105.0(4) . . ?
O19 S6 C12 106.6(4) . . ?
O20 S6 C12 104.7(4) . . ?
O21 S6 Cs3 65.4(3) . 2_666 ?
O19 S6 Cs3 49.5(3) . 2_666 ?
O20 S6 Cs3 146.8(3) . 2_666 ?
C12 S6 Cs3 107.3(3) . 2_666 ?
C1 N1 N2 107.6(6) . . ?
C1 N1 Fe1 132.8(5) . . ?
N2 N1 Fe1 119.5(4) . . ?
C2 N2 N1 107.4(6) . . ?
C2 N2 Fe2 122.8(5) . . ?
N1 N2 Fe2 129.5(5) . . ?
C2 N3 C1 105.4(6) . . ?
C2 N3 C3 124.8(6) . . ?
C1 N3 C3 129.7(6) . . ?
C5 N4 N5 107.2(6) . . ?
C5 N4 Fe2 125.0(5) . . ?
N5 N4 Fe2 127.7(5) . . ?
C6 N5 N4 107.0(6) . . ?
C6 N5 Fe1 131.6(5) . . ?
N4 N5 Fe1 121.4(4) . . ?
C6 N6 C5 106.0(6) . . ?
C6 N6 C7 131.0(6) . . ?
C5 N6 C7 122.8(6) . . ?
C9 N7 N8 106.9(6) . . ?
C9 N7 Fe2 126.1(5) . . ?
N8 N7 Fe2 126.8(5) . . ?
C10 N8 N7 107.7(6) . . ?
C10 N8 Fe1 130.1(5) . 7_667 ?
N7 N8 Fe1 121.4(4) . 7_667 ?
C9 N9 C10 105.5(6) . . ?
C9 N9 C11 126.2(6) . . ?
C10 N9 C11 128.3(6) . . ?
Fe1 O1 Cs1' 144.0(4) . 2_656 ?
Fe1 O2 Cs3 141.5(2) . . ?
S2 O4 Cs1 143.3(4) . . ?
S2 O4 Cs1' 173.1(5) . . ?
S2 O4 Cs2 89.5(3) . . ?
Cs1 O4 Cs2 92.6(2) . . ?
Cs1' O4 Cs2 84.4(4) . . ?
S2 O5 Cs2 139.7(4) . 5_667 ?
S2 O5 Cs2 110.7(4) . . ?
Cs2 O5 Cs2 86.90(16) 5_667 . ?
S2 O5 Cs3 92.4(3) . 2_656 ?
Cs2 O5 Cs3 83.93(17) 5_667 2_656 ?
Cs2 O5 Cs3 153.0(2) . 2_656 ?
S2 O6 Cs3 107.0(3) . 2_656 ?
S1 O8 Cs1 138.1(4) . . ?
S1 O8 Cs2 98.8(3) . . ?
Cs1 O8 Cs2 97.17(19) . . ?
S1 O9 Cs2 143.6(4) . 5_667 ?
S1 O9 Cs2 102.6(3) . . ?
Cs2 O9 Cs2 87.33(15) 5_667 . ?
S3 O12 Cs1' 135.0(5) . 2_656 ?
S4 O13 Cs2 89.8(3) . 3 ?
S4 O14 Cs1' 90.0(4) . 3 ?
S4 O15 Cs2 116.1(3) . 3 ?
S4 O15 Cs1' 88.3(4) . 3 ?
Cs2 O15 Cs1' 91.1(3) 3 3 ?
S5 O17 Cs3 132.8(4) . 2_666 ?
S5 O17 Cs1 120.0(4) . . ?
Cs3 O17 Cs1 86.73(18) 2_666 . ?
S5 O17 Cs2 127.3(4) . 5_677 ?
Cs3 O17 Cs2 82.05(17) 2_666 5_677 ?
Cs1 O17 Cs2 95.8(2) . 5_677 ?
S6 O19 Cs3 154.5(4) . 1_565 ?
S6 O19 Cs3 110.0(4) . 2_666 ?
Cs3 O19 Cs3 93.68(18) 1_565 2_666 ?
S6 O21 Cs2 145.4(4) . 5_677 ?
S6 O21 Cs3 93.0(3) . 2_666 ?
Cs2 O21 Cs3 81.43(16) 5_677 2_666 ?
N1 C1 N3 109.8(6) . . ?
N2 C2 N3 109.8(6) . . ?
N3 C3 C4 111.8(6) . . ?
C3 C4 S1 112.5(5) . . ?
C3 C4 S2 108.3(5) . . ?
S1 C4 S2 114.4(4) . . ?
N4 C5 N6 109.2(6) . . ?
N5 C6 N6 110.5(6) . . ?
N6 C7 C8 112.8(7) . . ?
C7 C8 S3 111.9(5) . . ?
C7 C8 S4 108.1(6) . . ?
S3 C8 S4 112.9(4) . . ?
N7 C9 N9 109.9(6) . . ?
N8 C10 N9 110.0(6) . . ?
N9 C11 C12 112.0(6) . . ?
C11 C12 S5 113.4(5) . . ?
C11 C12 S6 109.3(5) . . ?
S5 C12 S6 113.1(4) . . ?
O4 Cs1 O6W 107.4(2) . . ?
O4 Cs1 O8 59.92(18) . . ?
O6W Cs1 O8 135.9(2) . . ?
O4 Cs1 O5W 103.2(2) . 2_666 ?
O6W Cs1 O5W 65.53(19) . 2_666 ?
O8 Cs1 O5W 153.8(2) . 2_666 ?
O4 Cs1 O3W 91.8(2) . . ?
O6W Cs1 O3W 70.3(2) . . ?
O8 Cs1 O3W 68.4(2) . . ?
O5W Cs1 O3W 135.7(2) 2_666 . ?
O4 Cs1 O17 126.5(2) . . ?
O6W Cs1 O17 122.8(2) . . ?
O8 Cs1 O17 91.32(18) . . ?
O5W Cs1 O17 83.49(19) 2_666 . ?
O3W Cs1 O17 120.1(2) . . ?
O4 Cs1 O3W 112.7(2) . 5_677 ?
O6W Cs1 O3W 120.0(2) . 5_677 ?
O8 Cs1 O3W 52.8(2) . 5_677 ?
O5W Cs1 O3W 137.9(2) 2_666 5_677 ?
O3W Cs1 O3W 65.7(3) . 5_677 ?
O17 Cs1 O3W 57.9(2) . 5_677 ?
O4 Cs1 O4W 154.2(2) . 2_666 ?
O6W Cs1 O4W 47.3(2) . 2_666 ?
O8 Cs1 O4W 138.63(19) . 2_666 ?
O5W Cs1 O4W 65.0(2) 2_666 2_666 ?
O3W Cs1 O4W 83.6(2) . 2_666 ?
O17 Cs1 O4W 76.6(2) . 2_666 ?
O3W Cs1 O4W 88.5(2) 5_677 2_666 ?
O4 Cs1 S5 108.93(14) . . ?
O6W Cs1 S5 139.79(19) . . ?
O8 Cs1 S5 78.75(13) . . ?
O5W Cs1 S5 89.66(14) 2_666 . ?
O3W Cs1 S5 124.62(17) . . ?
O17 Cs1 S5 17.74(13) . . ?
O3W Cs1 S5 58.90(16) 5_677 . ?
O4W Cs1 S5 94.31(15) 2_666 . ?
O4 Cs1 Cs3 142.19(16) . 2_666 ?
O6W Cs1 Cs3 80.41(18) . 2_666 ?
O8 Cs1 Cs3 137.27(13) . 2_666 ?
O5W Cs1 Cs3 45.25(16) 2_666 2_666 ?
O3W Cs1 Cs3 124.82(17) . 2_666 ?
O17 Cs1 Cs3 46.05(12) . 2_666 ?
O3W Cs1 Cs3 92.88(16) 5_677 2_666 ?
O4W Cs1 Cs3 43.76(15) 2_666 2_666 ?
S5 Cs1 Cs3 60.26(3) . 2_666 ?
O4 Cs1 Cs2 50.16(15) . . ?
O6W Cs1 Cs2 94.07(17) . . ?
O8 Cs1 Cs2 43.85(13) . . ?
O5W Cs1 Cs2 141.71(15) 2_666 . ?
O3W Cs1 Cs2 42.81(17) . . ?
O17 Cs1 Cs2 133.37(13) . . ?
O3W Cs1 Cs2 80.11(16) 5_677 . ?
O4W Cs1 Cs2 125.11(15) 2_666 . ?
S5 Cs1 Cs2 122.57(4) . . ?
Cs3 Cs1 Cs2 167.52(3) 2_666 . ?
O4 Cs1 Cs2 154.28(14) . 5_677 ?
O6W Cs1 Cs2 92.73(18) . 5_677 ?
O8 Cs1 Cs2 94.48(13) . 5_677 ?
O5W Cs1 Cs2 99.66(17) 2_666 5_677 ?
O3W Cs1 Cs2 79.76(17) . 5_677 ?
O17 Cs1 Cs2 44.90(14) . 5_677 ?
O3W Cs1 Cs2 41.72(16) 5_677 5_677 ?
O4W Cs1 Cs2 49.48(15) 2_666 5_677 ?
S5 Cs1 Cs2 59.27(3) . 5_677 ?
Cs3 Cs1 Cs2 55.577(15) 2_666 5_677 ?
Cs2 Cs1 Cs2 114.00(2) . 5_677 ?
O12 Cs1' O5W 50.9(3) 2_656 2_666 ?
O12 Cs1' O1 83.5(5) 2_656 2_656 ?
O5W Cs1' O1 98.1(5) 2_666 2_656 ?
O12 Cs1' O4 116.8(6) 2_656 . ?
O5W Cs1' O4 92.3(5) 2_666 . ?
O1 Cs1' O4 48.7(3) 2_656 . ?
O12 Cs1' O2W 100.9(5) 2_656 3_455 ?
O5W Cs1' O2W 129.4(5) 2_666 3_455 ?
O1 Cs1' O2W 122.0(5) 2_656 3_455 ?
O4 Cs1' O2W 136.7(6) . 3_455 ?
O12 Cs1' O14 84.9(4) 2_656 3_445 ?
O5W Cs1' O14 134.5(6) 2_666 3_445 ?
O1 Cs1' O14 62.2(3) 2_656 3_445 ?
O4 Cs1' O14 100.5(5) . 3_445 ?
O2W Cs1' O14 60.7(3) 3_455 3_445 ?
O12 Cs1' O6W' 102.0(5) 2_656 . ?
O5W Cs1' O6W' 53.3(3) 2_666 . ?
O1 Cs1' O6W' 91.2(5) 2_656 . ?
O4 Cs1' O6W' 51.9(3) . . ?
O2W Cs1' O6W' 141.4(6) 3_455 . ?
O14 Cs1' O6W' 151.9(6) 3_445 . ?
O12 Cs1' O15 114.6(5) 2_656 3_445 ?
O5W Cs1' O15 144.0(7) 2_666 3_445 ?
O1 Cs1' O15 46.0(3) 2_656 3_445 ?
O4 Cs1' O15 63.5(3) . 3_445 ?
O2W Cs1' O15 82.4(4) 3_455 3_445 ?
O14 Cs1' O15 40.2(2) 3_445 3_445 ?
O6W' Cs1' O15 114.7(5) . 3_445 ?
O12 Cs1' S4 106.7(5) 2_656 3_445 ?
O5W Cs1' S4 153.3(6) 2_666 3_445 ?
O1 Cs1' S4 61.2(3) 2_656 3_445 ?
O4 Cs1' S4 85.9(4) . 3_445 ?
O2W Cs1' S4 62.3(3) 3_455 3_445 ?
O14 Cs1' S4 22.42(14) 3_445 3_445 ?
O6W' Cs1' S4 136.6(5) . 3_445 ?
O15 Cs1' S4 22.47(15) 3_445 3_445 ?
O12 Cs1' Cs2 154.3(5) 2_656 . ?
O5W Cs1' Cs2 139.9(5) 2_666 . ?
O1 Cs1' Cs2 72.4(3) 2_656 . ?
O4 Cs1' Cs2 51.7(3) . . ?
O2W Cs1' Cs2 85.1(4) 3_455 . ?
O14 Cs1' Cs2 76.3(3) 3_445 . ?
O6W' Cs1' Cs2 87.5(4) . . ?
O15 Cs1' Cs2 40.8(2) 3_445 . ?
S4 Cs1' Cs2 53.9(2) 3_445 . ?
O15 Cs2 O9 85.19(17) 3_445 5_667 ?
O15 Cs2 O21 95.47(16) 3_445 5_677 ?
O9 Cs2 O21 71.27(17) 5_667 5_677 ?
O15 Cs2 O5 139.43(16) 3_445 5_667 ?
O9 Cs2 O5 55.00(16) 5_667 5_667 ?
O21 Cs2 O5 66.77(16) 5_677 5_667 ?
O15 Cs2 O5 78.06(16) 3_445 . ?
O9 Cs2 O5 69.66(16) 5_667 . ?
O21 Cs2 O5 140.79(17) 5_677 . ?
O5 Cs2 O5 93.09(16) 5_667 . ?
O15 Cs2 O9 128.05(15) 3_445 . ?
O9 Cs2 O9 92.67(15) 5_667 . ?
O21 Cs2 O9 132.77(16) 5_677 . ?
O5 Cs2 O9 67.76(15) 5_667 . ?
O5 Cs2 O9 53.19(16) . . ?
O15 Cs2 O3W 80.40(19) 3_445 . ?
O9 Cs2 O3W 163.6(2) 5_667 . ?
O21 Cs2 O3W 102.16(19) 5_677 . ?
O5 Cs2 O3W 137.32(19) 5_667 . ?
O5 Cs2 O3W 114.48(19) . . ?
O9 Cs2 O3W 102.41(19) . . ?
O15 Cs2 O8 107.55(16) 3_445 . ?
O9 Cs2 O8 130.63(17) 5_667 . ?
O21 Cs2 O8 148.46(17) 5_677 . ?
O5 Cs2 O8 104.91(16) 5_667 . ?
O5 Cs2 O8 67.05(16) . . ?
O9 Cs2 O8 41.62(16) . . ?
O3W Cs2 O8 62.26(19) . . ?
O15 Cs2 O17 106.40(16) 3_445 5_677 ?
O9 Cs2 O17 124.32(16) 5_667 5_677 ?
O21 Cs2 O17 53.76(17) 5_677 5_677 ?
O5 Cs2 O17 92.22(17) 5_667 5_677 ?
O5 Cs2 O17 165.15(16) . 5_677 ?
O9 Cs2 O17 116.88(16) . 5_677 ?
O3W Cs2 O17 53.84(18) . 5_677 ?
O8 Cs2 O17 98.17(16) . 5_677 ?
O15 Cs2 O13 40.32(15) 3_445 3_445 ?
O9 Cs2 O13 103.61(16) 5_667 3_445 ?
O21 Cs2 O13 68.50(15) 5_677 3_445 ?
O5 Cs2 O13 134.71(15) 5_667 3_445 ?
O5 Cs2 O13 118.00(15) . 3_445 ?
O9 Cs2 O13 157.34(14) . 3_445 ?
O3W Cs2 O13 60.11(18) . 3_445 ?
O8 Cs2 O13 116.91(15) . 3_445 ?
O17 Cs2 O13 66.35(15) 5_677 3_445 ?
O15 Cs2 O4 62.67(15) 3_445 . ?
O9 Cs2 O4 104.60(16) 5_667 . ?
O21 Cs2 O4 158.14(16) 5_677 . ?
O5 Cs2 O4 129.37(17) 5_667 . ?
O5 Cs2 O4 39.57(17) . . ?
O9 Cs2 O4 67.89(15) . . ?
O3W Cs2 O4 75.69(19) . . ?
O8 Cs2 O4 49.71(15) . . ?
O17 Cs2 O4 129.48(16) 5_677 . ?
O13 Cs2 O4 92.49(14) 3_445 . ?
O15 Cs2 S1 115.29(11) 3_445 . ?
O9 Cs2 S1 109.70(13) 5_667 . ?
O21 Cs2 S1 149.24(13) 5_677 . ?
O5 Cs2 S1 88.25(12) 5_667 . ?
O5 Cs2 S1 53.43(11) . . ?
O9 Cs2 S1 21.13(11) . . ?
O3W Cs2 S1 83.79(16) . . ?
O8 Cs2 S1 21.56(12) . . ?
O17 Cs2 S1 112.95(12) 5_677 . ?
O13 Cs2 S1 136.33(10) 3_445 . ?
O4 Cs2 S1 52.62(11) . . ?
O19 Cs3 O6 86.54(18) 1_545 2_656 ?
O19 Cs3 O4W 131.4(2) 1_545 . ?
O6 Cs3 O4W 103.2(2) 2_656 . ?
O19 Cs3 O5W 75.1(2) 1_545 . ?
O6 Cs3 O5W 150.5(2) 2_656 . ?
O4W Cs3 O5W 74.0(2) . . ?
O19 Cs3 O17 125.5(2) 1_545 2_646 ?
O6 Cs3 O17 124.50(18) 2_656 2_646 ?
O4W Cs3 O17 87.9(2) . 2_646 ?
O5W Cs3 O17 85.0(2) . 2_646 ?
O19 Cs3 O19 86.10(18) 1_545 2_646 ?
O6 Cs3 O19 82.18(18) 2_656 2_646 ?
O4W Cs3 O19 142.0(2) . 2_646 ?
O5W Cs3 O19 118.56(19) . 2_646 ?
O17 Cs3 O19 60.04(18) 2_646 2_646 ?
O19 Cs3 O5 129.30(18) 1_545 2_656 ?
O6 Cs3 O5 45.17(17) 2_656 2_656 ?
O4W Cs3 O5 64.5(2) . 2_656 ?
O5W Cs3 O5 137.98(17) . 2_656 ?
O17 Cs3 O5 99.14(19) 2_646 2_656 ?
O19 Cs3 O5 98.83(17) 2_646 2_656 ?
O19 Cs3 O2 63.26(17) 1_545 . ?
O6 Cs3 O2 70.46(15) 2_656 . ?
O4W Cs3 O2 75.3(2) . . ?
O5W Cs3 O2 80.61(19) . . ?
O17 Cs3 O2 160.32(16) 2_646 . ?
O19 Cs3 O2 139.26(15) 2_646 . ?
O5 Cs3 O2 83.04(15) 2_656 . ?
O19 Cs3 O21 123.77(18) 1_545 2_646 ?
O6 Cs3 O21 70.41(16) 2_656 2_646 ?
O4W Cs3 O21 104.1(2) . 2_646 ?
O5W Cs3 O21 139.1(2) . 2_646 ?
O17 Cs3 O21 54.21(16) 2_646 2_646 ?
O19 Cs3 O21 41.64(16) 2_646 2_646 ?
O5 Cs3 O21 61.97(15) 2_656 2_646 ?
O2 Cs3 O21 139.52(14) . 2_646 ?
O19 Cs3 S2 107.98(13) 1_545 2_656 ?
O6 Cs3 S2 22.02(13) 2_656 2_656 ?
O4W Cs3 S2 85.06(18) . 2_656 ?
O5W Cs3 S2 152.57(15) . 2_656 ?
O17 Cs3 S2 112.19(14) 2_646 2_656 ?
O19 Cs3 S2 88.85(13) 2_646 2_656 ?
O5 Cs3 S2 23.25(11) 2_656 2_656 ?
O2 Cs3 S2 77.06(10) . 2_656 ?
O21 Cs3 S2 62.73(11) 2_646 2_656 ?
O19 Cs3 S6 105.88(14) 1_545 2_646 ?
O6 Cs3 S6 78.54(13) 2_656 2_646 ?
O4W Cs3 S6 122.74(18) . 2_646 ?
O5W Cs3 S6 128.33(16) . 2_646 ?
O17 Cs3 S6 51.56(13) 2_646 2_646 ?
O19 Cs3 S6 20.48(12) 2_646 2_646 ?
O5 Cs3 S6 82.19(12) 2_656 2_646 ?
O2 Cs3 S6 147.42(10) . 2_646 ?
O21 Cs3 S6 21.60(11) 2_646 2_646 ?
S2 Cs3 S6 77.94(4) 2_656 2_646 ?
O19 Cs3 Cs1 117.81(13) 1_545 2_646 ?
O6 Cs3 Cs1 154.92(12) 2_656 2_646 ?
O4W Cs3 Cs1 56.95(18) . 2_646 ?
O5W Cs3 Cs1 45.79(16) . 2_646 ?
O17 Cs3 Cs1 47.22(13) 2_646 2_646 ?
O19 Cs3 Cs1 104.11(12) 2_646 2_646 ?
O5 Cs3 Cs1 109.79(11) 2_656 2_646 ?
O2 Cs3 Cs1 113.54(9) . 2_646 ?
O21 Cs3 Cs1 97.91(11) 2_646 2_646 ?
S2 Cs3 Cs1 132.90(4) 2_656 2_646 ?
S6 Cs3 Cs1 98.78(3) 2_646 2_646 ?
Cs1 O3W Cs1 114.3(3) . 5_677 ?
Cs1 O3W Cs2 97.9(2) . . ?
Cs1 O3W Cs2 97.6(2) 5_677 . ?
Cs3 O4W Cs1 79.3(2) . 2_646 ?
Cs3 O5W Cs1 89.0(2) . 2_646 ?
Cs3' O5W Cs1' 128.6(5) . 2_646 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N1 N2 C2 -1.2(8) . . . . ?
Fe1 N1 N2 C2 176.3(5) . . . . ?
C1 N1 N2 Fe2 172.7(5) . . . . ?
Fe1 N1 N2 Fe2 -9.8(8) . . . . ?
C5 N4 N5 C6 0.1(8) . . . . ?
Fe2 N4 N5 C6 178.2(5) . . . . ?
C5 N4 N5 Fe1 179.7(5) . . . . ?
Fe2 N4 N5 Fe1 -2.2(8) . . . . ?
C9 N7 N8 C10 -0.5(8) . . . . ?
Fe2 N7 N8 C10 -174.8(5) . . . . ?
C9 N7 N8 Fe1 -170.8(5) . . . 7_667 ?
Fe2 N7 N8 Fe1 14.9(8) . . . 7_667 ?
O6 S2 O4 Cs1 -111.3(7) . . . . ?
O5 S2 O4 Cs1 117.3(7) . . . . ?
C4 S2 O4 Cs1 0.8(8) . . . . ?
Cs3 S2 O4 Cs1 -165.5(3) 2_656 . . . ?
Cs2 S2 O4 Cs1 93.6(7) . . . . ?
O6 S2 O4 Cs2 155.1(3) . . . . ?
O5 S2 O4 Cs2 23.7(4) . . . . ?
C4 S2 O4 Cs2 -92.8(3) . . . . ?
Cs3 S2 O4 Cs2 100.9(4) 2_656 . . . ?
O6 S2 O5 Cs2 89.9(6) . . . 5_667 ?
O4 S2 O5 Cs2 -140.4(5) . . . 5_667 ?
C4 S2 O5 Cs2 -23.9(7) . . . 5_667 ?
Cs3 S2 O5 Cs2 83.4(5) 2_656 . . 5_667 ?
Cs2 S2 O5 Cs2 -110.9(6) . . . 5_667 ?
O6 S2 O5 Cs2 -159.2(3) . . . . ?
O4 S2 O5 Cs2 -29.6(5) . . . . ?
C4 S2 O5 Cs2 87.0(4) . . . . ?
Cs3 S2 O5 Cs2 -165.7(3) 2_656 . . . ?
O6 S2 O5 Cs3 6.5(4) . . . 2_656 ?
O4 S2 O5 Cs3 136.1(3) . . . 2_656 ?
C4 S2 O5 Cs3 -107.3(3) . . . 2_656 ?
Cs2 S2 O5 Cs3 165.7(3) . . . 2_656 ?
O4 S2 O6 Cs3 -138.1(4) . . . 2_656 ?
O5 S2 O6 Cs3 -7.5(5) . . . 2_656 ?
C4 S2 O6 Cs3 107.9(3) . . . 2_656 ?
Cs2 S2 O6 Cs3 -50.7(8) . . . 2_656 ?
O7 S1 O8 Cs1 97.0(6) . . . . ?
O9 S1 O8 Cs1 -133.6(5) . . . . ?
C4 S1 O8 Cs1 -16.9(7) . . . . ?
Cs2 S1 O8 Cs1 -111.3(6) . . . . ?
O7 S1 O8 Cs2 -151.7(3) . . . . ?
O9 S1 O8 Cs2 -22.4(4) . . . . ?
C4 S1 O8 Cs2 94.3(3) . . . . ?
O7 S1 O9 Cs2 -104.7(6) . . . 5_667 ?
O8 S1 O9 Cs2 126.2(6) . . . 5_667 ?
C4 S1 O9 Cs2 9.5(7) . . . 5_667 ?
Cs2 S1 O9 Cs2 102.9(6) . . . 5_667 ?
O7 S1 O9 Cs2 152.4(3) . . . . ?
O8 S1 O9 Cs2 23.3(4) . . . . ?
C4 S1 O9 Cs2 -93.4(3) . . . . ?
O11 S3 O12 Cs1' -179.4(6) . . . 2_656 ?
O10 S3 O12 Cs1' 50.9(7) . . . 2_656 ?
C8 S3 O12 Cs1' -64.6(6) . . . 2_656 ?
O14 S4 O13 Cs2 -139.8(3) . . . 3 ?
O15 S4 O13 Cs2 -9.0(3) . . . 3 ?
C8 S4 O13 Cs2 102.8(3) . . . 3 ?
Cs1' S4 O13 Cs2 -75.4(3) 3 . . 3 ?
O15 S4 O14 Cs1' -53.3(5) . . . 3 ?
O13 S4 O14 Cs1' 77.1(5) . . . 3 ?
C8 S4 O14 Cs1' -165.8(4) . . . 3 ?
Cs2 S4 O14 Cs1' -8.4(6) 3 . . 3 ?
O14 S4 O15 Cs2 142.8(3) . . . 3 ?
O13 S4 O15 Cs2 11.9(4) . . . 3 ?
C8 S4 O15 Cs2 -102.1(4) . . . 3 ?
Cs1' S4 O15 Cs2 90.4(4) 3 . . 3 ?
O14 S4 O15 Cs1' 52.4(5) . . . 3 ?
O13 S4 O15 Cs1' -78.4(4) . . . 3 ?
C8 S4 O15 Cs1' 167.5(4) . . . 3 ?
Cs2 S4 O15 Cs1' -90.4(4) 3 . . 3 ?
O16 S5 O17 Cs3 -44.5(6) . . . 2_666 ?
O18 S5 O17 Cs3 -173.0(4) . . . 2_666 ?
C12 S5 O17 Cs3 73.1(6) . . . 2_666 ?
Cs1 S5 O17 Cs3 -116.3(7) . . . 2_666 ?
O16 S5 O17 Cs1 71.8(5) . . . . ?
O18 S5 O17 Cs1 -56.7(5) . . . . ?
C12 S5 O17 Cs1 -170.6(3) . . . . ?
O16 S5 O17 Cs2 -162.4(4) . . . 5_677 ?
O18 S5 O17 Cs2 69.2(5) . . . 5_677 ?
C12 S5 O17 Cs2 -44.8(5) . . . 5_677 ?
Cs1 S5 O17 Cs2 125.8(6) . . . 5_677 ?
O21 S6 O19 Cs3 141.1(8) . . . 1_565 ?
O20 S6 O19 Cs3 10.1(10) . . . 1_565 ?
C12 S6 O19 Cs3 -104.0(9) . . . 1_565 ?
Cs3 S6 O19 Cs3 157.1(11) 2_666 . . 1_565 ?
O21 S6 O19 Cs3 -16.1(5) . . . 2_666 ?
O20 S6 O19 Cs3 -147.0(3) . . . 2_666 ?
C12 S6 O19 Cs3 98.9(4) . . . 2_666 ?
O19 S6 O21 Cs2 92.6(7) . . . 5_677 ?
O20 S6 O21 Cs2 -137.4(6) . . . 5_677 ?
C12 S6 O21 Cs2 -23.3(8) . . . 5_677 ?
Cs3 S6 O21 Cs2 79.2(6) 2_666 . . 5_677 ?
O19 S6 O21 Cs3 13.4(4) . . . 2_666 ?
O20 S6 O21 Cs3 143.4(3) . . . 2_666 ?
C12 S6 O21 Cs3 -102.5(3) . . . 2_666 ?
N2 N1 C1 N3 0.3(8) . . . . ?
Fe1 N1 C1 N3 -176.8(5) . . . . ?
C2 N3 C1 N1 0.7(8) . . . . ?
C3 N3 C1 N1 -176.6(7) . . . . ?
N1 N2 C2 N3 1.6(8) . . . . ?
Fe2 N2 C2 N3 -172.7(5) . . . . ?
C1 N3 C2 N2 -1.4(8) . . . . ?
C3 N3 C2 N2 176.0(6) . . . . ?
C2 N3 C3 C4 -82.2(9) . . . . ?
C1 N3 C3 C4 94.7(9) . . . . ?
N3 C3 C4 S1 95.8(7) . . . . ?
N3 C3 C4 S2 -136.7(6) . . . . ?
O7 S1 C4 C3 -52.8(6) . . . . ?
O9 S1 C4 C3 -173.2(6) . . . . ?
O8 S1 C4 C3 67.1(6) . . . . ?
Cs2 S1 C4 C3 128.7(5) . . . . ?
O7 S1 C4 S2 -177.0(4) . . . . ?
O9 S1 C4 S2 62.6(5) . . . . ?
O8 S1 C4 S2 -57.0(5) . . . . ?
Cs2 S1 C4 S2 4.6(5) . . . . ?
O6 S2 C4 C3 57.6(6) . . . . ?
O4 S2 C4 C3 -59.9(6) . . . . ?
O5 S2 C4 C3 179.1(5) . . . . ?
Cs3 S2 C4 C3 110.6(5) 2_656 . . . ?
Cs2 S2 C4 C3 -130.7(5) . . . . ?
O6 S2 C4 S1 -176.0(4) . . . . ?
O4 S2 C4 S1 66.4(6) . . . . ?
O5 S2 C4 S1 -54.6(6) . . . . ?
Cs3 S2 C4 S1 -123.0(4) 2_656 . . . ?
Cs2 S2 C4 S1 -4.4(4) . . . . ?
N5 N4 C5 N6 -0.4(8) . . . . ?
Fe2 N4 C5 N6 -178.5(5) . . . . ?
C6 N6 C5 N4 0.4(8) . . . . ?
C7 N6 C5 N4 177.3(7) . . . . ?
N4 N5 C6 N6 0.1(9) . . . . ?
Fe1 N5 C6 N6 -179.3(5) . . . . ?
C5 N6 C6 N5 -0.4(9) . . . . ?
C7 N6 C6 N5 -176.8(7) . . . . ?
C6 N6 C7 C8 68.0(10) . . . . ?
C5 N6 C7 C8 -108.0(8) . . . . ?
N6 C7 C8 S3 47.9(8) . . . . ?
N6 C7 C8 S4 172.9(5) . . . . ?
O11 S3 C8 C7 41.1(7) . . . . ?
O10 S3 C8 C7 162.4(6) . . . . ?
O12 S3 C8 C7 -78.9(6) . . . . ?
O11 S3 C8 S4 -81.2(5) . . . . ?
O10 S3 C8 S4 40.1(5) . . . . ?
O12 S3 C8 S4 158.8(4) . . . . ?
O14 S4 C8 C7 164.7(5) . . . . ?
O15 S4 C8 C7 45.0(6) . . . . ?
O13 S4 C8 C7 -73.5(6) . . . . ?
Cs1' S4 C8 C7 99.1(15) 3 . . . ?
Cs2 S4 C8 C7 -1.2(6) 3 . . . ?
O14 S4 C8 S3 -70.9(5) . . . . ?
O15 S4 C8 S3 169.4(4) . . . . ?
O13 S4 C8 S3 50.9(5) . . . . ?
Cs1' S4 C8 S3 -136.5(13) 3 . . . ?
Cs2 S4 C8 S3 123.2(4) 3 . . . ?
N8 N7 C9 N9 -0.2(8) . . . . ?
Fe2 N7 C9 N9 174.2(5) . . . . ?
C10 N9 C9 N7 0.7(8) . . . . ?
C11 N9 C9 N7 179.5(7) . . . . ?
N7 N8 C10 N9 0.9(9) . . . . ?
Fe1 N8 C10 N9 170.1(5) 7_667 . . . ?
C9 N9 C10 N8 -1.0(9) . . . . ?
C11 N9 C10 N8 -179.7(7) . . . . ?
C9 N9 C11 C12 117.1(8) . . . . ?
C10 N9 C11 C12 -64.4(10) . . . . ?
N9 C11 C12 S5 -57.9(8) . . . . ?
N9 C11 C12 S6 175.0(5) . . . . ?
O17 S5 C12 C11 -165.6(6) . . . . ?
O16 S5 C12 C11 -43.6(7) . . . . ?
O18 S5 C12 C11 74.6(6) . . . . ?
Cs1 S5 C12 C11 -177.6(3) . . . . ?
O17 S5 C12 S6 -40.5(5) . . . . ?
O16 S5 C12 S6 81.5(5) . . . . ?
O18 S5 C12 S6 -160.3(4) . . . . ?
Cs1 S5 C12 S6 -52.5(7) . . . . ?
O21 S6 C12 C11 -153.8(6) . . . . ?
O19 S6 C12 C11 85.8(6) . . . . ?
O20 S6 C12 C11 -33.3(6) . . . . ?
Cs3 S6 C12 C11 137.7(5) 2_666 . . . ?
O21 S6 C12 S5 78.9(5) . . . . ?
O19 S6 C12 S5 -41.5(5) . . . . ?
O20 S6 C12 S5 -160.6(4) . . . . ?
Cs3 S6 C12 S5 10.4(4) 2_666 . . . ?

_refine_diff_density_max         5.182
_refine_diff_density_min         -5.797
_refine_diff_density_rms         0.323


# start Validation Reply Form
_vrf_DIFMN02_mo_v616_0m          
;
PROBLEM: The minimum difference density is < -0.1*ZMAX*1.00
RESPONSE: The structure reported contains two independent Iron atoms and
 two independent Cesium cations which are disordered in two positions.
 Additionally water molecules coordinated to the Cesium cations are also
 partially disordered in different positions. The observed residual
 densities could be explained by the presence of the disordered heavy
 Cesium cations and its corresponding high electron densities. Only
 empirical absorption correction was possible for this data. In spite
 of applying spherical harmonics for strong absorbers in the absorption
 correction only a weak improvement could be observed. It was
 considered that although some large residual densities were observed,
 the structure was of enough quality to be published.
;
_vrf_PLAT971_mo_v616_0m          
;
PROBLEM: Check Calcd Resid. Dens.  0.65A   From Cs1'            4.99 eA-3  
RESPONSE: The structure reported contains two independent Iron atoms and
 two independent Cesium cations which are disordered in two positions.
 Additionally water molecules coordinated to the Cesium cations are also
 partially disordered in different positions. The observed residual
 densities could be explained by the presence of the disordered heavy
 Cesium cations and its corresponding high electron densities. Only
 empirical absorption correction was possible for this data. In spite
 of applying spherical harmonics for strong absorbers in the absorption
 correction only a weak improvement could be observed. It was
 considered that although some large residual densities were observed,
 the structure was of enough quality to be published.
;
_vrf_PLAT972_mo_v616_0m          
;
PROBLEM: Check Calcd Resid. Dens.  0.43A   From Cs1            -5.62 eA-3  
RESPONSE: The structure reported contains two independent Iron atoms and
 two independent Cesium cations which are disordered in two positions.
 Additionally water molecules coordinated to the Cesium cations are also
 partially disordered in different positions. The observed residual
 densities could be explained by the presence of the disordered heavy
 Cesium cations and its corresponding high electron densities. Only
 empirical absorption correction was possible for this data. In spite
 of applying spherical harmonics for strong absorbers in the absorption
 correction only a weak improvement could be observed. It was
 considered that although some large residual densities were observed,
 the structure was of enough quality to be published.
;
_vrf_PLAT973_mo_v616_0m          
;
PROBLEM: Check Calcd Positive Resid. Density on       Cs2       3.47 eA-3  
RESPONSE: The structure reported contains two independent Iron atoms and
 two independent Cesium cations which are disordered in two positions.
 Additionally water molecules coordinated to the Cesium cations are also
 partially disordered in different positions. The observed residual
 densities could be explained by the presence of the disordered heavy
 Cesium cations and its corresponding high electron densities. Only
 empirical absorption correction was possible for this data. In spite
 of applying spherical harmonics for strong absorbers in the absorption
 correction only a weak improvement could be observed. It was
 considered that although some large residual densities were observed,
 the structure was of enough quality to be published.
;
_vrf_PLAT098_mo_v616_0m          
;
PROBLEM: Large Reported Min.  (Negative) Residual Density      -5.80 eA-3  
RESPONSE: The structure reported contains two independent Iron atoms and
 two independent Cesium cations which are disordered in two positions.
 Additionally water molecules coordinated to the Cesium cations are also
 partially disordered in different positions. The observed residual
 densities could be explained by the presence of the disordered heavy
 Cesium cations and its corresponding high electron densities. Only
 empirical absorption correction was possible for this data. In spite
 of applying spherical harmonics for strong absorbers in the absorption
 correction only a weak improvement could be observed. It was
 considered that although some large residual densities were observed,
 the structure was of enough quality to be published.
;
_vrf_PLAT420_mo_v616_0m          
;
PROBLEM: D-H Without Acceptor       O3       --H3O2           Please Check 
RESPONSE: The presence of Hydrogen atoms (H2O) without acceptor can be
explained by the disorder observed in the structure and its separation
in parts to avoid unrealistic contacts.
;
_vrf_PLAT780_mo_v616_0m          
;
PROBLEM: Coordinates do not Form a Properly Connected Set     Please Do ! 
RESPONSE: The observed disorder and the separation in parts to avoid
unrealistic contacts is the reason of the presence of some connections
in the crystal framework.
;
_vrf_PLAT975_mo_v616_0m          
;
PROBLEM: Check Calcd Resid. Dens.  0.92A   From O4W             1.55 eA-3  
RESPONSE: The structure reported contains two independent Iron atoms and
 two independent Cesium cations which are disordered in two positions.
 Additionally water molecules coordinated to the Cesium cations are also
 partially disordered in different positions. The observed residual
 densities could be explained by the presence of the disordered heavy
 Cesium cations and its corresponding high electron densities. Only
 empirical absorption correction was possible for this data. In spite
 of applying spherical harmonics for strong absorbers in the absorption
 correction only a weak improvement could be observed. It was
 considered that although some large residual densities were observed,
 the structure was of enough quality to be published.
;
# end Validation Reply Form




