#------------------------------------------------------------------------------
#$Date: 2019-11-17 12:52:42 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229980 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/65/7046539.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7046539
loop_
_publ_author_name
'Moneo-Corcuera, Andrea'
'Nieto-Castro, David'
'Sáenz de Pipaón, Cristina'
'Gómez, Verónica'
'Maldonado-Illescas, Pilar'
'Galan-Mascaros, Jose Ramon'
_publ_section_title
;
 Tuning the spin crossover behavior of the polyanion
 [(H₂O)₆Fe₃(μ-L)₆]⁶⁻:
 the case of the cesium salt.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11895
_journal_page_last               11902
_journal_paper_doi               10.1039/c8dt01339j
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C24 H68 Cs6 Fe3 N18 O55 S12'
_chemical_formula_weight         2838.69
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-06-01 deposited with the CCDC.
2018-06-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 128.2290(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   34.4273(12)
_cell_length_b                   11.4107(4)
_cell_length_c                   26.1316(9)
_cell_measurement_reflns_used    9983
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.97
_cell_measurement_theta_min      2.37
_cell_volume                     8064.0(5)
_computing_cell_refinement       'Bruker APEX3 v2015.9-0'
_computing_data_collection       'Bruker APEX3 v2015.9-0'
_computing_data_reduction        'Bruker SAINT V8.35A'
_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)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT V2014/4 (Sheldrick 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'APEX DUO Kappa 4-axis goniometer'
_diffrn_measurement_method
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_measurement_specimen_support 'magnetic support with MicroMount'
_diffrn_radiation_monochromator  'Quazar MX Multilayer Optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            38646
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.010
_diffrn_reflns_theta_min         1.583
_diffrn_source                   'Microfocus source E025 IuS'
_diffrn_source_current           0.6
_diffrn_source_power             50
_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
_diffrn_source_type              'Bruker APEX DUO'
_exptl_absorpt_coefficient_mu    3.631
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS Version 2008/1 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.338
_exptl_crystal_description       needle
_exptl_crystal_F_000             5512
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         5.182
_refine_diff_density_min         -5.797
_refine_diff_density_rms         0.323
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     585
_refine_ls_number_reflns         9659
_refine_ls_number_restraints     921
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0684
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1164P)²+393.9954P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1989
_refine_ls_wR_factor_ref         0.2144
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7746
_reflns_number_total             9659
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt01339j2.cif
_cod_data_source_block           mo_v616_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7046539.cif.
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7046539
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.325
_shelx_estimated_absorpt_t_max   0.965
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'
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
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'
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
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_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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_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_4
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 .
