#------------------------------------------------------------------------------
#$Date: 2023-05-05 05:21:52 +0300 (Fri, 05 May 2023) $
#$Revision: 283312 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/23/7712356.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_7712356
loop_
_publ_author_name
'Rettig, Irving D.'
'Halvorsen, Kristine M.'
'McCormick, Theresa M.'
_publ_section_title
;
 Synthesis, photophysical characterization, and aerobic redox reactivity
 of electron-rich tellurorhodamine photocatalysts.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3990
_journal_page_last               4001
_journal_paper_doi               10.1039/d2dt03534k
_journal_volume                  52
_journal_year                    2023
_chemical_formula_moiety
'2(C30 H21 F3 Fe N5 O3 S), 2(C F3 O3 S), C4 H10 O'
_chemical_formula_sum            'C66 H52 F12 Fe2 N10 O13 S4'
_chemical_formula_weight         1661.11
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-11-15 deposited with the CCDC.	2023-02-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.60(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.191(3)
_cell_length_b                   12.900(3)
_cell_length_c                   19.623(4)
_cell_measurement_reflns_used    51213
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.87
_cell_measurement_theta_min      2.10
_cell_volume                     3551.9(14)
_computing_cell_refinement
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.131.0 (STOE, 2017)
;
_computing_data_reduction
;
X-Area Integrate 1.71.0.0 (STOE, 2016)
X-Area LANA 1.71.4.0 (STOE, 2017)
;
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  SHELXL2018
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0779
_diffrn_reflns_av_unetI/netI     0.1069
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            85385
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.830
_diffrn_reflns_theta_min         2.290
_diffrn_source                   'Genix Mo'
_exptl_absorpt_coefficient_mu    0.627
_exptl_absorpt_correction_T_max  0.7918
_exptl_absorpt_correction_T_min  0.2744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_description       block
_exptl_crystal_F_000             1692
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.868
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         13495
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      0.869
_refine_ls_R_factor_all          0.1238
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0461P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.1054
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6043
_reflns_number_total             13495
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt03534k3.cif
_cod_data_source_block           '[LFe(OTf)(MeCN)](OTf)x0_5Et2O'
_cod_depositor_comments
'Adding full bibliography for 7712355--7712356.cif.'
_cod_original_cell_volume        3551.9(13)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7712356
_shelx_shelxl_version_number     2018/3
_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   0.834
_shelx_estimated_absorpt_t_max   0.874
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.34041(2) 0.25929(2) 0.56112(2) 0.03231(8) Uani 1 1 d . . . . .
F1 F 0.28741(9) 0.36331(9) 0.37106(6) 0.0539(3) Uani 1 1 d . . . . .
S1 S 0.46239(4) 0.31087(4) 0.42043(2) 0.03498(12) Uani 1 1 d . . . . .
O1 O 0.42580(9) 0.25117(9) 0.47397(6) 0.0362(3) Uani 1 1 d . . . . .
N1 N 0.36190(11) 0.09070(11) 0.59785(7) 0.0302(3) Uani 1 1 d . . . . .
C1 C 0.16942(14) 0.20061(16) 0.44716(10) 0.0382(5) Uani 1 1 d . . . . .
H1 H 0.143276 0.266947 0.453962 0.046 Uiso 1 1 calc R U . . .
O2 O 0.53397(10) 0.25673(10) 0.38955(7) 0.0429(3) Uani 1 1 d . . . . .
F2 F 0.38508(9) 0.36555(10) 0.29688(6) 0.0560(3) Uani 1 1 d . . . . .
N2 N 0.24207(11) 0.16827(11) 0.49239(8) 0.0318(4) Uani 1 1 d . . . . .
C2 C 0.12905(14) 0.14295(16) 0.39012(11) 0.0411(5) Uani 1 1 d . . . . .
H2 H 0.074361 0.167548 0.360687 0.049 Uiso 1 1 calc R U . . .
O3 O 0.48066(10) 0.41716(10) 0.43696(7) 0.0454(4) Uani 1 1 d . . . . .
F3 F 0.33379(9) 0.22055(10) 0.33084(7) 0.0578(3) Uani 1 1 d . . . . .
N3 N 0.25643(11) 0.25091(11) 0.64347(8) 0.0331(4) Uani 1 1 d . . . . .
C3 C 0.16953(14) 0.05080(15) 0.37748(10) 0.0397(5) Uani 1 1 d . . . . .
H3 H 0.144878 0.011992 0.337643 0.048 Uiso 1 1 calc R U . . .
N4 N 0.47149(11) 0.26722(11) 0.62785(7) 0.0317(4) Uani 1 1 d . . . . .
C4 C 0.24771(14) 0.01262(14) 0.42308(9) 0.0338(4) Uani 1 1 d . . . . .
N5 N 0.30883(12) 0.41476(12) 0.53735(9) 0.0413(4) Uani 1 1 d . . . . .
C5 C 0.29514(14) -0.08169(14) 0.41351(10) 0.0378(5) Uani 1 1 d . . . . .
H5 H 0.274664 -0.123338 0.374155 0.045 Uiso 1 1 calc R U . . .
C6 C 0.36951(14) -0.11245(14) 0.46037(10) 0.0384(5) Uani 1 1 d . . . . .
H6 H 0.402814 -0.173983 0.452131 0.046 Uiso 1 1 calc R U . . .
C7 C 0.39896(14) -0.05542(13) 0.52126(10) 0.0338(4) Uani 1 1 d . . . . .
H7 H 0.451437 -0.078414 0.553533 0.041 Uiso 1 1 calc R U . . .
C8 C 0.35146(13) 0.03280(13) 0.53328(9) 0.0313(4) Uani 1 1 d . . . . .
C9 C 0.27930(13) 0.07220(13) 0.48222(9) 0.0306(4) Uani 1 1 d . . . . .
C10 C 0.21134(15) 0.32847(14) 0.66880(10) 0.0396(5) Uani 1 1 d . . . . .
H10 H 0.228288 0.397265 0.658330 0.048 Uiso 1 1 calc R U . . .
C12 C 0.11338(15) 0.21743(15) 0.72451(10) 0.0433(5) Uani 1 1 d . . . . .
H12 H 0.064330 0.206862 0.751843 0.052 Uiso 1 1 calc R U . . .
C11 C 0.13995(15) 0.31462(15) 0.71023(10) 0.0445(5) Uani 1 1 d . . . . .
H11 H 0.110646 0.372839 0.728034 0.053 Uiso 1 1 calc R U . . .
C13 C 0.15886(14) 0.13120(14) 0.69860(9) 0.0358(5) Uani 1 1 d . . . . .
C14 C 0.13153(14) 0.02762(15) 0.70890(10) 0.0401(5) Uani 1 1 d . . . . .
H14 H 0.082292 0.013357 0.735451 0.048 Uiso 1 1 calc R U . . .
C19 C 0.52230(15) 0.35250(14) 0.64070(10) 0.0385(5) Uani 1 1 d . . . . .
H19 H 0.501498 0.413673 0.615977 0.046 Uiso 1 1 calc R U . . .
C18 C 0.23222(14) 0.15174(14) 0.65988(9) 0.0324(4) Uani 1 1 d . . . . .
C17 C 0.28033(13) 0.06732(13) 0.63406(9) 0.0315(4) Uani 1 1 d . . . . .
C16 C 0.25135(14) -0.03189(14) 0.64351(9) 0.0363(5) Uani 1 1 d . . . . .
H16 H 0.282456 -0.088015 0.624793 0.044 Uiso 1 1 calc R U . . .
C15 C 0.17605(14) -0.05175(15) 0.68061(10) 0.0405(5) Uani 1 1 d . . . . .
H15 H 0.155916 -0.121092 0.686071 0.049 Uiso 1 1 calc R U . . .
C20 C 0.60556(16) 0.35719(15) 0.68913(11) 0.0458(5) Uani 1 1 d . . . . .
H20 H 0.640201 0.420201 0.696688 0.055 Uiso 1 1 calc R U . . .
C21 C 0.63625(15) 0.26984(15) 0.72533(10) 0.0425(5) Uani 1 1 d . . . . .
H21 H 0.691438 0.272076 0.759297 0.051 Uiso 1 1 calc R U . . .
C22 C 0.58508(15) 0.17616(14) 0.71174(9) 0.0365(5) Uani 1 1 d . . . . .
C23 C 0.61580(15) 0.08172(15) 0.74491(10) 0.0390(5) Uani 1 1 d . . . . .
H23 H 0.670626 0.080439 0.779231 0.047 Uiso 1 1 calc R U . . .
C24 C 0.56647(14) -0.00660(15) 0.72735(10) 0.0391(5) Uani 1 1 d . . . . .
H24 H 0.588563 -0.070163 0.748396 0.047 Uiso 1 1 calc R U . . .
C25 C 0.48318(14) -0.00586(14) 0.67855(9) 0.0352(4) Uani 1 1 d . . . . .
H25 H 0.448669 -0.068433 0.668297 0.042 Uiso 1 1 calc R U . . .
C26 C 0.45107(13) 0.08386(13) 0.64555(9) 0.0307(4) Uani 1 1 d . . . . .
C27 C 0.50216(13) 0.17737(13) 0.66188(9) 0.0312(4) Uani 1 1 d . . . . .
C28 C 0.29849(14) 0.49936(16) 0.52421(11) 0.0432(5) Uani 1 1 d . . . . .
C29 C 0.28436(18) 0.60888(16) 0.50613(14) 0.0679(8) Uani 1 1 d . . . . .
H29A H 0.319446 0.625866 0.468202 0.102 Uiso 1 1 calc R U . . .
H29B H 0.307876 0.651848 0.546265 0.102 Uiso 1 1 calc R U . . .
H29C H 0.216310 0.622282 0.491796 0.102 Uiso 1 1 calc R U . . .
C30 C 0.36215(15) 0.31483(16) 0.35171(10) 0.0429(5) Uani 1 1 d . . . . .
F4 F 0.0101(6) 0.0988(5) 0.9577(2) 0.075(2) Uani 0.531(11) 1 d D U P A 1
F5 F 0.0875(4) 0.0684(4) 0.8752(3) 0.0583(13) Uani 0.531(11) 1 d D U P A 1
F6 F -0.0108(6) -0.0459(3) 0.9032(2) 0.0754(18) Uani 0.531(11) 1 d D U P A 1
C31 C 0.0013(7) 0.0555(6) 0.8965(4) 0.050(3) Uani 0.531(11) 1 d D U P A 1
O4 O -0.1761(4) 0.0896(4) 0.8649(4) 0.067(2) Uani 0.531(11) 1 d D . P A 1
O5 O -0.0631(12) 0.2195(8) 0.8374(6) 0.046(2) Uani 0.531(11) 1 d D . P A 1
O6 O -0.0803(5) 0.0583(6) 0.7729(4) 0.0347(12) Uani 0.531(11) 1 d D . P A 1
S2 S -0.0916(3) 0.1143(3) 0.8346(3) 0.0382(8) Uani 0.531(11) 1 d D . P A 1
F4' F -0.0323(5) 0.1281(6) 0.9581(3) 0.0761(17) Uani 0.469(11) 1 d D U P A 2
F5' F 0.0523(6) 0.0531(7) 0.8923(4) 0.092(3) Uani 0.469(11) 1 d D U P A 2
F6' F -0.0743(8) -0.0188(6) 0.9163(4) 0.113(3) Uani 0.469(11) 1 d D U P A 2
C31' C -0.0375(8) 0.0724(8) 0.9019(5) 0.060(3) Uani 0.469(11) 1 d D U P A 2
O4' O -0.1974(4) 0.1470(10) 0.8497(3) 0.101(3) Uani 0.469(11) 1 d D . P A 2
O5' O -0.0570(13) 0.2286(9) 0.8202(7) 0.042(2) Uani 0.469(11) 1 d D . P A 2
O6' O -0.1093(9) 0.0629(8) 0.7740(5) 0.093(3) Uani 0.469(11) 1 d D . P A 2
S2' S -0.1077(4) 0.1330(5) 0.8295(3) 0.0570(13) Uani 0.469(11) 1 d D . P A 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'
F F 0.0171 0.0103 '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'
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
N5 Fe1 N4 103.37(6) . . ?
N5 Fe1 N2 106.72(6) . . ?
N4 Fe1 N2 148.03(6) . . ?
N5 Fe1 N3 95.25(6) . . ?
N4 Fe1 N3 94.14(6) . . ?
N2 Fe1 N3 93.65(6) . . ?
N5 Fe1 O1 89.82(5) . . ?
N4 Fe1 O1 87.06(5) . . ?
N2 Fe1 O1 82.51(5) . . ?
N3 Fe1 O1 174.36(5) . . ?
N5 Fe1 N1 172.47(6) . . ?
N4 Fe1 N1 77.75(6) . . ?
N2 Fe1 N1 73.85(6) . . ?
N3 Fe1 N1 77.23(5) . . ?
O1 Fe1 N1 97.68(5) . . ?
O3 S1 O2 116.58(8) . . ?
O3 S1 O1 114.61(8) . . ?
O2 S1 O1 113.36(8) . . ?
O3 S1 C30 103.82(9) . . ?
O2 S1 C30 103.05(9) . . ?
O1 S1 C30 103.11(9) . . ?
S1 O1 Fe1 144.67(8) . . ?
C8 N1 C26 119.45(14) . . ?
C8 N1 C17 109.15(14) . . ?
C26 N1 C17 110.22(13) . . ?
C8 N1 Fe1 102.75(10) . . ?
C26 N1 Fe1 108.68(10) . . ?
C17 N1 Fe1 105.51(10) . . ?
N2 C1 C2 123.77(19) . . ?
N2 C1 H1 118.1 . . ?
C2 C1 H1 118.1 . . ?
C1 N2 C9 117.71(17) . . ?
C1 N2 Fe1 128.23(13) . . ?
C9 N2 Fe1 110.97(12) . . ?
C3 C2 C1 118.63(19) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C10 N3 C18 117.61(16) . . ?
C10 N3 Fe1 126.71(13) . . ?
C18 N3 Fe1 114.13(11) . . ?
C2 C3 C4 120.34(19) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C19 N4 C27 119.06(17) . . ?
C19 N4 Fe1 124.39(13) . . ?
C27 N4 Fe1 116.48(12) . . ?
C3 C4 C9 117.19(17) . . ?
C3 C4 C5 124.19(18) . . ?
C9 C4 C5 118.62(17) . . ?
C28 N5 Fe1 175.09(16) . . ?
C6 C5 C4 120.02(18) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C7 121.66(18) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
C8 C7 C6 119.37(18) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C7 C8 C9 120.14(17) . . ?
C7 C8 N1 126.14(17) . . ?
C9 C8 N1 113.55(15) . . ?
N2 C9 C4 122.02(16) . . ?
N2 C9 C8 118.32(16) . . ?
C4 C9 C8 119.66(16) . . ?
N3 C10 C11 123.58(18) . . ?
N3 C10 H10 118.2 . . ?
C11 C10 H10 118.2 . . ?
C11 C12 C13 119.85(19) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C12 C11 C10 119.14(17) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
C18 C13 C14 119.83(17) . . ?
C18 C13 C12 117.42(17) . . ?
C14 C13 C12 122.74(18) . . ?
C15 C14 C13 119.84(19) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
N4 C19 C20 123.14(18) . . ?
N4 C19 H19 118.4 . . ?
C20 C19 H19 118.4 . . ?
N3 C18 C13 122.28(16) . . ?
N3 C18 C17 118.70(17) . . ?
C13 C18 C17 118.96(17) . . ?
C16 C17 C18 120.02(17) . . ?
C16 C17 N1 122.03(15) . . ?
C18 C17 N1 117.95(16) . . ?
C17 C16 C15 120.64(17) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C14 C15 C16 120.59(18) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C21 C20 C19 119.1(2) . . ?
C21 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
C20 C21 C22 119.4(2) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
C27 C22 C21 118.15(17) . . ?
C27 C22 C23 119.60(18) . . ?
C21 C22 C23 122.2(2) . . ?
C24 C23 C22 119.60(19) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C23 C24 C25 121.17(18) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 H24 119.4 . . ?
C26 C25 C24 120.93(18) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C25 C26 C27 119.25(18) . . ?
C25 C26 N1 123.31(17) . . ?
C27 C26 N1 117.25(15) . . ?
N4 C27 C22 121.04(17) . . ?
N4 C27 C26 119.52(17) . . ?
C22 C27 C26 119.42(16) . . ?
N5 C28 C29 179.2(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
F3 C30 F1 107.47(17) . . ?
F3 C30 F2 107.37(16) . . ?
F1 C30 F2 107.36(16) . . ?
F3 C30 S1 111.90(14) . . ?
F1 C30 S1 111.78(14) . . ?
F2 C30 S1 110.74(15) . . ?
F4 C31 F6 109.0(6) . . ?
F4 C31 F5 105.1(6) . . ?
F6 C31 F5 106.6(6) . . ?
F4 C31 S2 113.2(6) . . ?
F6 C31 S2 112.7(5) . . ?
F5 C31 S2 109.8(5) . . ?
O5 S2 O6 116.5(6) . . ?
O5 S2 O4 116.4(6) . . ?
O6 S2 O4 115.9(4) . . ?
O5 S2 C31 101.5(7) . . ?
O6 S2 C31 101.1(5) . . ?
O4 S2 C31 101.3(4) . . ?
F4' C31' F6' 106.3(8) . . ?
F4' C31' F5' 106.6(8) . . ?
F6' C31' F5' 106.0(9) . . ?
F4' C31' S2' 112.6(7) . . ?
F6' C31' S2' 111.4(6) . . ?
F5' C31' S2' 113.5(8) . . ?
O4' S2' O6' 112.9(6) . . ?
O4' S2' O5' 114.5(8) . . ?
O6' S2' O5' 113.4(7) . . ?
O4' S2' C31' 104.7(5) . . ?
O6' S2' C31' 106.0(6) . . ?
O5' S2' C31' 104.1(8) . . ?
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 N5 2.0925(16) . ?
Fe1 N4 2.1111(17) . ?
Fe1 N2 2.1406(17) . ?
Fe1 N3 2.1492(16) . ?
Fe1 O1 2.2413(13) . ?
Fe1 N1 2.2971(14) . ?
F1 C30 1.334(2) . ?
S1 O3 1.4239(14) . ?
S1 O2 1.4391(14) . ?
S1 O1 1.4593(12) . ?
S1 C30 1.808(2) . ?
N1 C8 1.459(2) . ?
N1 C26 1.460(2) . ?
N1 C17 1.477(2) . ?
C1 N2 1.323(2) . ?
C1 C2 1.394(3) . ?
C1 H1 0.9500 . ?
F2 C30 1.340(2) . ?
N2 C9 1.374(2) . ?
C2 C3 1.359(3) . ?
C2 H2 0.9500 . ?
F3 C30 1.327(2) . ?
N3 C10 1.324(2) . ?
N3 C18 1.375(2) . ?
C3 C4 1.406(3) . ?
C3 H3 0.9500 . ?
N4 C19 1.319(2) . ?
N4 C27 1.375(2) . ?
C4 C9 1.408(3) . ?
C4 C5 1.416(2) . ?
N5 C28 1.126(2) . ?
C5 C6 1.351(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.412(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.361(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.416(2) . ?
C10 C11 1.402(3) . ?
C10 H10 0.9500 . ?
C12 C11 1.351(3) . ?
C12 C13 1.418(3) . ?
C12 H12 0.9500 . ?
C11 H11 0.9500 . ?
C13 C18 1.403(2) . ?
C13 C14 1.414(3) . ?
C14 C15 1.364(3) . ?
C14 H14 0.9500 . ?
C19 C20 1.403(3) . ?
C19 H19 0.9500 . ?
C18 C17 1.418(2) . ?
C17 C16 1.365(2) . ?
C16 C15 1.404(3) . ?
C16 H16 0.9500 . ?
C15 H15 0.9500 . ?
C20 C21 1.368(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.414(3) . ?
C21 H21 0.9500 . ?
C22 C27 1.413(3) . ?
C22 C23 1.419(2) . ?
C23 C24 1.354(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.406(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.370(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.419(2) . ?
C28 C29 1.463(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
F4 C31 1.313(8) . ?
F5 C31 1.361(9) . ?
F6 C31 1.328(8) . ?
C31 S2 1.819(8) . ?
O4 S2 1.451(5) . ?
O5 S2 1.415(8) . ?
O6 S2 1.439(7) . ?
F4' C31' 1.309(9) . ?
F5' C31' 1.339(9) . ?
F6' C31' 1.335(9) . ?
C31' S2' 1.789(10) . ?
O4' S2' 1.400(6) . ?
O5' S2' 1.452(9) . ?
O6' S2' 1.414(8) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C2 H2 O5^a 0.95 2.42 3.288(13) 151.3 4_565 yes
C2 H2 O5'^b 0.95 2.34 3.243(15) 159.4 4_565 yes
C7 H7 O2 0.95 2.55 3.196(2) 125.3 3_656 yes
C11 H11 O6^a 0.95 2.43 3.285(9) 149.6 2_556 yes
C11 H11 O6'^b 0.95 2.45 3.253(11) 141.9 2_556 yes
C19 H19 O3 0.95 2.45 3.337(2) 156.1 3_666 yes
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
O3 S1 O1 Fe1 29.48(17) . . . . ?
O2 S1 O1 Fe1 166.69(12) . . . . ?
C30 S1 O1 Fe1 -82.63(15) . . . . ?
C2 C1 N2 C9 -0.1(3) . . . . ?
C2 C1 N2 Fe1 158.06(14) . . . . ?
N2 C1 C2 C3 -4.0(3) . . . . ?
C1 C2 C3 C4 3.0(3) . . . . ?
C2 C3 C4 C9 1.8(3) . . . . ?
C2 C3 C4 C5 -179.05(18) . . . . ?
C3 C4 C5 C6 -179.67(18) . . . . ?
C9 C4 C5 C6 -0.5(3) . . . . ?
C4 C5 C6 C7 3.3(3) . . . . ?
C5 C6 C7 C8 0.0(3) . . . . ?
C6 C7 C8 C9 -6.0(3) . . . . ?
C6 C7 C8 N1 169.03(17) . . . . ?
C26 N1 C8 C7 25.7(3) . . . . ?
C17 N1 C8 C7 -102.3(2) . . . . ?
Fe1 N1 C8 C7 146.01(16) . . . . ?
C26 N1 C8 C9 -158.97(15) . . . . ?
C17 N1 C8 C9 72.99(18) . . . . ?
Fe1 N1 C8 C9 -38.66(16) . . . . ?
C1 N2 C9 C4 5.3(2) . . . . ?
Fe1 N2 C9 C4 -156.51(14) . . . . ?
C1 N2 C9 C8 -174.61(16) . . . . ?
Fe1 N2 C9 C8 23.61(19) . . . . ?
C3 C4 C9 N2 -6.1(3) . . . . ?
C5 C4 C9 N2 174.70(16) . . . . ?
C3 C4 C9 C8 173.81(17) . . . . ?
C5 C4 C9 C8 -5.4(3) . . . . ?
C7 C8 C9 N2 -171.35(16) . . . . ?
N1 C8 C9 N2 13.0(2) . . . . ?
C7 C8 C9 C4 8.8(3) . . . . ?
N1 C8 C9 C4 -166.88(15) . . . . ?
C18 N3 C10 C11 -1.0(3) . . . . ?
Fe1 N3 C10 C11 163.93(15) . . . . ?
C13 C12 C11 C10 1.1(3) . . . . ?
N3 C10 C11 C12 -1.4(3) . . . . ?
C11 C12 C13 C18 1.4(3) . . . . ?
C11 C12 C13 C14 -176.98(19) . . . . ?
C18 C13 C14 C15 -0.6(3) . . . . ?
C12 C13 C14 C15 177.77(19) . . . . ?
C27 N4 C19 C20 -1.8(3) . . . . ?
Fe1 N4 C19 C20 175.13(14) . . . . ?
C10 N3 C18 C13 3.7(3) . . . . ?
Fe1 N3 C18 C13 -163.10(14) . . . . ?
C10 N3 C18 C17 -179.25(17) . . . . ?
Fe1 N3 C18 C17 14.0(2) . . . . ?
C14 C13 C18 N3 174.55(17) . . . . ?
C12 C13 C18 N3 -3.9(3) . . . . ?
C14 C13 C18 C17 -2.5(3) . . . . ?
C12 C13 C18 C17 179.02(18) . . . . ?
N3 C18 C17 C16 -173.32(17) . . . . ?
C13 C18 C17 C16 3.9(3) . . . . ?
N3 C18 C17 N1 7.2(3) . . . . ?
C13 C18 C17 N1 -175.59(16) . . . . ?
C8 N1 C17 C16 48.6(2) . . . . ?
C26 N1 C17 C16 -84.4(2) . . . . ?
Fe1 N1 C17 C16 158.43(15) . . . . ?
C8 N1 C17 C18 -131.93(17) . . . . ?
C26 N1 C17 C18 95.03(18) . . . . ?
Fe1 N1 C17 C18 -22.12(18) . . . . ?
C18 C17 C16 C15 -2.1(3) . . . . ?
N1 C17 C16 C15 177.36(16) . . . . ?
C13 C14 C15 C16 2.5(3) . . . . ?
C17 C16 C15 C14 -1.1(3) . . . . ?
N4 C19 C20 C21 -0.2(3) . . . . ?
C19 C20 C21 C22 1.9(3) . . . . ?
C20 C21 C22 C27 -1.5(3) . . . . ?
C20 C21 C22 C23 176.72(18) . . . . ?
C27 C22 C23 C24 1.4(3) . . . . ?
C21 C22 C23 C24 -176.76(18) . . . . ?
C22 C23 C24 C25 -2.4(3) . . . . ?
C23 C24 C25 C26 2.2(3) . . . . ?
C24 C25 C26 C27 -1.0(3) . . . . ?
C24 C25 C26 N1 -175.86(16) . . . . ?
C8 N1 C26 C25 -64.9(2) . . . . ?
C17 N1 C26 C25 62.6(2) . . . . ?
Fe1 N1 C26 C25 177.81(14) . . . . ?
C8 N1 C26 C27 120.09(17) . . . . ?
C17 N1 C26 C27 -112.36(16) . . . . ?
Fe1 N1 C26 C27 2.81(18) . . . . ?
C19 N4 C27 C22 2.1(2) . . . . ?
Fe1 N4 C27 C22 -175.02(13) . . . . ?
C19 N4 C27 C26 -176.38(16) . . . . ?
Fe1 N4 C27 C26 6.5(2) . . . . ?
C21 C22 C27 N4 -0.5(3) . . . . ?
C23 C22 C27 N4 -178.76(16) . . . . ?
C21 C22 C27 C26 177.99(16) . . . . ?
C23 C22 C27 C26 -0.3(3) . . . . ?
C25 C26 C27 N4 178.57(16) . . . . ?
N1 C26 C27 N4 -6.2(2) . . . . ?
C25 C26 C27 C22 0.0(3) . . . . ?
N1 C26 C27 C22 175.26(15) . . . . ?
O3 S1 C30 F3 -178.48(13) . . . . ?
O2 S1 C30 F3 59.52(15) . . . . ?
O1 S1 C30 F3 -58.64(15) . . . . ?
O3 S1 C30 F1 -57.88(16) . . . . ?
O2 S1 C30 F1 -179.88(13) . . . . ?
O1 S1 C30 F1 61.96(15) . . . . ?
O3 S1 C30 F2 61.77(15) . . . . ?
O2 S1 C30 F2 -60.23(15) . . . . ?
O1 S1 C30 F2 -178.39(13) . . . . ?
F4 C31 S2 O5 55.5(8) . . . . ?
F6 C31 S2 O5 179.7(7) . . . . ?
F5 C31 S2 O5 -61.6(7) . . . . ?
F4 C31 S2 O6 175.8(6) . . . . ?
F6 C31 S2 O6 -60.0(7) . . . . ?
F5 C31 S2 O6 58.7(6) . . . . ?
F4 C31 S2 O4 -64.7(6) . . . . ?
F6 C31 S2 O4 59.5(6) . . . . ?
F5 C31 S2 O4 178.2(5) . . . . ?
F4' C31' S2' O4' -58.5(8) . . . . ?
F6' C31' S2' O4' 60.8(8) . . . . ?
F5' C31' S2' O4' -179.7(8) . . . . ?
F4' C31' S2' O6' -178.1(7) . . . . ?
F6' C31' S2' O6' -58.9(8) . . . . ?
F5' C31' S2' O6' 60.7(9) . . . . ?
F4' C31' S2' O5' 62.0(9) . . . . ?
F6' C31' S2' O5' -178.7(8) . . . . ?
F5' C31' S2' O5' -59.1(10) . . . . ?
