#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/95/2019554.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2019554
loop_
_publ_author_name
'Powell, Robyn E.'
'Schwalbe, Carl H.'
'Tizzard, Graham J.'
'van Koningsbruggen, Petra J.'
_publ_section_title
;
 FeIII in a low-spin state in caesium bis[3-ethoxysalicylaldehyde
 4-methylthiosemicarbazonato(2--)-κ³O²,N¹,S]ferrate(III)
 methanol monosolvate
;
_journal_coeditor_code           SF3227
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              595
_journal_page_last               598
_journal_paper_doi               10.1107/S2053229614008158
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'Cs [Fe (C11 H13 N3 O2 S1)2], C H4 O'
_chemical_formula_moiety         'Cs +, C22 H26 Fe N6 O4 S2 -, C H4 O'
_chemical_formula_sum            'C23 H30 Cs Fe N6 O5 S2'
_chemical_formula_weight         723.40
_chemical_name_systematic
'Caesium bis{[2-(3-ethoxy-2-oxidobenzylidene)hydrazin-1-ylidene](methylamino)methanethiolato-κ²O²,N¹,S}ferrate(III) methanol monosolvate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_cell_angle_alpha                100.629(5)
_cell_angle_beta                 91.549(5)
_cell_angle_gamma                113.674(5)
_cell_formula_units_Z            2
_cell_length_a                   8.486(3)
_cell_length_b                   9.078(3)
_cell_length_c                   19.875(7)
_cell_measurement_reflns_used    2733
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.5
_cell_volume                     1369.5(8)
_computing_cell_refinement       'CrystalClear-SM Expert (Rigaku, 2013)'
_computing_data_collection       'CrystalClear-SM Expert (Rigaku, 2013)'
_computing_data_reduction        'CrystalClear-SM Expert (Rigaku, 2013)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 2012)'
_computing_publication_material  'OLEX2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution
;
SUPERFLIP (Palatinus & Chapuis, 2007; Palatinus & van der Lee,
2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'four-circle κ diffractometer'
_diffrn_measurement_device_type  'Rigaku AFC12 four-circle κ diffractometer'
_diffrn_measurement_method       'profile data from ω scans'
_diffrn_radiation_monochromator  'Confocal mirrors, VHF Varimax'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0819
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15188
_diffrn_reflns_theta_full        25.0692
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         2.503
_exptl_absorpt_coefficient_mu    2.059
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear-SM Expert; Rigaku, 2013)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.754
_exptl_crystal_description       plate
_exptl_crystal_F_000             726
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.844
_refine_diff_density_min         -0.617
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.915
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         4844
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.916
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0522
_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)+(0.0635P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1135
_refine_ls_wR_factor_ref         0.1216
_reflns_number_gt                3414
_reflns_number_total             4844
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sf3227sup1.cf
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2019554.cif.'
_cod_original_formula_sum        'C23 H30 Cs1 Fe1 N6 O5 S2'
_cod_database_code               2019554
_cod_database_fobs_code          2019554
#BEGIN Tags that were not found in dictionaries:
_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   0.922
_shelx_estimated_absorpt_t_max   0.980
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs Cs1 0.57891(5) 0.28483(5) 0.26270(2) 0.03559(16) Uani d 1 . .
Fe Fe1 0.08110(11) 0.30324(9) 0.31166(5) 0.0266(2) Uani d 1 . .
S S11 0.3264(2) 0.44993(18) 0.38549(9) 0.0319(4) Uani d 1 . .
O O11 -0.1195(5) 0.1797(4) 0.2469(2) 0.0282(10) Uani d 1 . .
O O12 -0.3529(7) 0.0646(6) 0.1372(3) 0.0448(13) Uani d 1 . .
N N11 0.1004(6) 0.1112(6) 0.3326(3) 0.0268(12) Uani d 1 . .
N N12 0.2322(6) 0.1243(6) 0.3803(3) 0.0272(12) Uani d 1 . .
N N13 0.4747(7) 0.3043(6) 0.4520(3) 0.0317(13) Uani d 1 . .
H H13 0.556(6) 0.403(4) 0.466(3) 0.038 Uiso d 1 . .
C C11 -0.1382(8) -0.0921(7) 0.2500(3) 0.0281(14) Uani d 1 . .
C C12 -0.1862(8) 0.0187(7) 0.2223(3) 0.0293(15) Uani d 1 . .
C C13 -0.3131(8) -0.0478(7) 0.1652(4) 0.0372(17) Uani d 1 . .
C C14 -0.3949(8) -0.2141(8) 0.1380(4) 0.0393(17) Uani d 1 . .
H H14 -0.4804 -0.2547 0.0994 0.047 Uiso calc 1 . .
C C15 -0.3516(9) -0.3233(8) 0.1675(4) 0.0402(18) Uani d 1 . .
H H15 -0.4101 -0.4386 0.1500 0.048 Uiso calc 1 . .
C C16 -0.2252(8) -0.2630(7) 0.2213(4) 0.0349(16) Uani d 1 . .
H H16 -0.1942 -0.3376 0.2403 0.042 Uiso calc 1 . .
C C17 0.0002(8) -0.0410(7) 0.3039(3) 0.0290(15) Uani d 1 . .
H H17 0.0204 -0.1248 0.3200 0.035 Uiso calc 1 . .
C C18 0.3411(8) 0.2772(7) 0.4062(3) 0.0302(15) Uani d 1 . .
C C19 0.5001(9) 0.1727(8) 0.4766(4) 0.0415(18) Uani d 1 . .
H H19A 0.5236 0.1023 0.4382 0.062 Uiso calc 1 . .
H H19B 0.3954 0.1068 0.4954 0.062 Uiso calc 1 . .
H H19C 0.5984 0.2206 0.5127 0.062 Uiso calc 1 . .
C C110 -0.3870(19) 0.0423(14) 0.0647(6) 0.047(5) Uani d 0.552(17) A 1
H H11A -0.5119 -0.0267 0.0506 0.056 Uiso calc 0.552(17) A 1
H H11B -0.3219 -0.0177 0.0413 0.056 Uiso calc 0.552(17) A 1
C C111 -0.338(2) 0.2021(19) 0.0411(10) 0.043(4) Uani d 0.552(17) A 1
H H11C -0.3722 0.1788 -0.0086 0.065 Uiso calc 0.552(17) A 1
H H11D -0.2126 0.2665 0.0508 0.065 Uiso calc 0.552(17) A 1
H H11E -0.3977 0.2648 0.0657 0.065 Uiso calc 0.552(17) A 1
C C112 -0.2503(16) 0.1287(14) 0.0901(7) 0.023(4) Uani d 0.448(17) A 2
H H11F -0.2773 0.0453 0.0466 0.027 Uiso calc 0.448(17) A 2
H H11G -0.1270 0.1659 0.1072 0.027 Uiso calc 0.448(17) A 2
C C113 -0.286(2) 0.2708(18) 0.0784(10) 0.029(4) Uani d 0.448(17) A 2
H H11H -0.2307 0.3088 0.0385 0.043 Uiso calc 0.448(17) A 2
H H11I -0.2388 0.3606 0.1193 0.043 Uiso calc 0.448(17) A 2
H H11J -0.4110 0.2364 0.0699 0.043 Uiso calc 0.448(17) A 2
S S21 -0.0784(2) 0.32882(18) 0.39898(9) 0.0316(4) Uani d 1 . .
O O21 0.2202(5) 0.2897(5) 0.2382(2) 0.0290(10) Uani d 1 . .
O O22 0.3242(5) 0.1540(5) 0.1222(2) 0.0336(11) Uani d 1 . .
N N21 0.0586(6) 0.4957(5) 0.2920(3) 0.0265(12) Uani d 1 . .
N N22 0.0018(7) 0.5926(6) 0.3401(3) 0.0306(13) Uani d 1 . .
N N23 -0.1254(7) 0.6013(6) 0.4403(3) 0.0352(13) Uani d 1 . .
H H23 -0.128(9) 0.582(8) 0.4817(17) 0.042 Uiso d 1 . .
C C21 0.1506(8) 0.4674(7) 0.1771(3) 0.0306(15) Uani d 1 . .
C C22 0.2078(7) 0.3420(7) 0.1814(3) 0.0291(15) Uani d 1 . .
C C23 0.2581(8) 0.2713(7) 0.1211(3) 0.0299(15) Uani d 1 . .
C C24 0.2536(8) 0.3237(8) 0.0606(4) 0.0385(17) Uani d 1 . .
H H24 0.2869 0.2734 0.0205 0.046 Uiso calc 1 . .
C C25 0.2016(9) 0.4479(7) 0.0573(4) 0.0381(17) Uani d 1 . .
H H25 0.2020 0.4852 0.0157 0.046 Uiso calc 1 . .
C C26 0.1487(8) 0.5181(7) 0.1152(4) 0.0365(17) Uani d 1 . .
H H26 0.1106 0.6022 0.1126 0.044 Uiso calc 1 . .
C C27 0.0929(8) 0.5449(7) 0.2350(4) 0.0317(16) Uani d 1 . .
H H27 0.0786 0.6416 0.2310 0.038 Uiso calc 1 . .
C C28 -0.0599(8) 0.5248(7) 0.3910(4) 0.0313(15) Uani d 1 . .
C C29 -0.1007(10) 0.7715(7) 0.4438(4) 0.0411(18) Uani d 1 . .
H H29A -0.1756 0.7753 0.4064 0.062 Uiso calc 1 . .
H H29B 0.0206 0.8386 0.4391 0.062 Uiso calc 1 . .
H H29C -0.1303 0.8148 0.4882 0.062 Uiso calc 1 . .
C C210 0.2056(9) -0.0007(7) 0.1370(4) 0.0395(17) Uani d 1 . .
H H21A 0.1604 0.0214 0.1814 0.047 Uiso calc 1 . .
H H21B 0.2691 -0.0696 0.1418 0.047 Uiso calc 1 . .
C C211 0.0565(9) -0.0936(8) 0.0815(4) 0.047(2) Uani d 1 . .
H H21C -0.0028 -0.0235 0.0747 0.071 Uiso calc 1 . .
H H21D -0.0249 -0.1927 0.0951 0.071 Uiso calc 1 . .
H H21E 0.0997 -0.1252 0.0384 0.071 Uiso calc 1 . .
O O3 0.3902(7) -0.0555(6) 0.2962(3) 0.0464(13) Uani d 1 . .
H H3 0.337(10) -0.021(10) 0.326(3) 0.070 Uiso d 1 . .
C C31 0.4608(10) -0.1567(8) 0.3210(4) 0.0467(19) Uani d 1 . .
H H31A 0.4769 -0.2306 0.2819 0.070 Uiso calc 1 . .
H H31B 0.3813 -0.2219 0.3499 0.070 Uiso calc 1 . .
H H31C 0.5728 -0.0869 0.3483 0.070 Uiso calc 1 . .
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'
Cs Cs -0.3680 2.1192 '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'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O11 Cs1 O12 1_655 1_655 50.71(12) ?
O11 Cs1 C12 1_655 1_655 19.92(11) ?
O11 Cs1 C13 1_655 1_655 38.88(13) ?
O11 Cs1 C18 1_655 . 126.17(14) ?
O11 Cs1 O21 1_655 . 160.79(10) ?
O11 Cs1 O22 1_655 . 110.91(11) ?
O11 Cs1 N21 1_655 1_655 44.01(10) ?
O11 Cs1 N22 1_655 1_655 63.92(11) ?
O11 Cs1 C28 1_655 1_655 66.84(13) ?
O11 Cs1 C210 1_655 . 109.83(13) ?
O11 Cs1 H3 1_655 . 95.6(11) ?
O12 Cs1 C12 1_655 1_655 39.63(14) ?
O12 Cs1 C13 1_655 1_655 21.20(15) ?
O12 Cs1 C18 1_655 . 143.96(14) ?
O12 Cs1 O22 1_655 . 60.30(12) ?
O12 Cs1 N21 1_655 1_655 83.74(12) ?
O12 Cs1 N22 1_655 1_655 105.65(13) ?
O12 Cs1 C28 1_655 1_655 115.91(14) ?
O12 Cs1 C210 1_655 . 62.24(15) ?
O12 Cs1 H3 1_655 . 94.3(7) ?
C12 Cs1 C13 1_655 1_655 21.81(15) ?
C12 Cs1 N21 1_655 1_655 63.92(12) ?
C12 Cs1 H3 1_655 . 80.9(9) ?
C13 Cs1 H3 1_655 . 79.6(6) ?
C18 Cs1 C12 . 1_655 122.28(15) ?
C18 Cs1 C13 . 1_655 128.55(15) ?
C18 Cs1 N21 . 1_655 118.74(13) ?
C18 Cs1 N22 . 1_655 100.47(13) ?
C18 Cs1 C28 . 1_655 82.85(15) ?
C18 Cs1 C210 . . 95.74(16) ?
C18 Cs1 H3 . . 49.9(6) ?
O21 Cs1 O12 . 1_655 110.99(12) ?
O21 Cs1 C12 . 1_655 142.14(12) ?
O21 Cs1 C13 . 1_655 121.97(13) ?
O21 Cs1 C18 . . 63.41(14) ?
O21 Cs1 O22 . . 51.74(11) ?
O21 Cs1 N21 . 1_655 151.27(10) ?
O21 Cs1 N22 . 1_655 134.09(11) ?
O21 Cs1 C28 . 1_655 132.31(13) ?
O21 Cs1 C210 . . 50.96(13) ?
O21 Cs1 H3 . . 78.6(14) ?
O22 Cs1 C12 . 1_655 98.06(13) ?
O22 Cs1 C13 . 1_655 76.39(14) ?
O22 Cs1 C18 . . 110.36(13) ?
O22 Cs1 N21 . 1_655 129.96(11) ?
O22 Cs1 N22 . 1_655 141.63(12) ?
O22 Cs1 C28 . 1_655 162.18(13) ?
O22 Cs1 C210 . . 22.98(13) ?
O22 Cs1 H3 . . 92.3(16) ?
N21 Cs1 C13 1_655 1_655 80.59(13) ?
N21 Cs1 H3 1_655 . 126.2(16) ?
N22 Cs1 C12 1_655 1_655 83.55(12) ?
N22 Cs1 C13 1_655 1_655 102.00(13) ?
N22 Cs1 N21 1_655 1_655 22.07(11) ?
N22 Cs1 C210 1_655 . 163.06(15) ?
N22 Cs1 H3 1_655 . 125.5(16) ?
C28 Cs1 C12 1_655 1_655 83.85(14) ?
C28 Cs1 C13 1_655 1_655 105.22(15) ?
C28 Cs1 N21 1_655 1_655 35.96(13) ?
C28 Cs1 N22 1_655 1_655 20.68(13) ?
C28 Cs1 C210 1_655 . 173.95(15) ?
C28 Cs1 H3 1_655 . 105.4(16) ?
C210 Cs1 C12 . 1_655 92.00(15) ?
C210 Cs1 C13 . 1_655 71.05(16) ?
C210 Cs1 N21 . 1_655 144.62(14) ?
C210 Cs1 H3 . . 69.5(15) ?
O3 Cs1 O11 . 1_655 83.41(12) ?
O3 Cs1 O12 . 1_655 79.58(14) ?
O3 Cs1 C12 . 1_655 67.03(13) ?
O3 Cs1 C13 . 1_655 64.40(14) ?
O3 Cs1 C18 . . 64.93(14) ?
O3 Cs1 O21 . . 87.47(13) ?
O3 Cs1 O22 . . 88.26(13) ?
O3 Cs1 N21 . 1_655 120.17(13) ?
O3 Cs1 N22 . 1_655 126.29(13) ?
O3 Cs1 C28 . 1_655 108.60(15) ?
O3 Cs1 C210 . . 65.61(15) ?
O3 Cs1 H3 . . 15.2(6) ?
S11 Fe1 Cs1 . 1_455 141.53(5) ?
O11 Fe1 Cs1 . 1_455 40.12(12) ?
O11 Fe1 S11 . . 177.83(14) y
O11 Fe1 N11 . . 94.37(19) y
O11 Fe1 S21 . . 92.56(14) y
O11 Fe1 O21 . . 88.49(18) y
O11 Fe1 N21 . . 85.55(18) y
N11 Fe1 Cs1 . 1_455 119.22(14) ?
N11 Fe1 S11 . . 85.55(15) y
N11 Fe1 S21 . . 94.17(16) y
N11 Fe1 N21 . . 178.9(2) y
S21 Fe1 Cs1 . 1_455 61.59(5) ?
S21 Fe1 S11 . . 89.61(7) y
O21 Fe1 Cs1 . 1_455 118.58(13) ?
O21 Fe1 S11 . . 89.34(13) y
O21 Fe1 N11 . . 87.4(2) y
O21 Fe1 S21 . . 178.01(13) y
O21 Fe1 N21 . . 93.7(2) y
N21 Fe1 Cs1 . 1_455 60.11(14) ?
N21 Fe1 S11 . . 94.57(15) y
N21 Fe1 S21 . . 84.71(16) y
Fe1 S11 Cs1 . . 90.32(6) ?
C18 S11 Cs1 . . 68.4(2) ?
C18 S11 Fe1 . . 94.6(2) ?
Fe1 O11 Cs1 . 1_455 116.35(16) ?
C12 O11 Cs1 . 1_455 107.8(3) ?
C12 O11 Fe1 . . 126.1(4) ?
C13 O12 Cs1 . 1_455 104.8(4) ?
C13 O12 C110 . . 120.8(6) ?
C110 O12 Cs1 . 1_455 133.0(6) ?
C112 O12 Cs1 . 1_455 122.2(6) ?
C112 O12 C13 . . 114.7(7) ?
N12 N11 Fe1 . . 121.8(3) ?
C17 N11 Fe1 . . 125.4(4) ?
C17 N11 N12 . . 112.7(5) ?
N11 N12 Cs1 . . 92.7(3) ?
C18 N12 Cs1 . . 68.4(3) ?
C18 N12 N11 . . 113.3(5) ?
C18 N13 H13 . . 120(5) ?
C18 N13 C19 . . 123.2(5) ?
C19 N13 H13 . . 116(5) ?
C12 C11 C16 . . 119.0(6) ?
C12 C11 C17 . . 123.6(5) ?
C16 C11 C17 . . 117.4(6) ?
O11 C12 Cs1 . 1_455 52.3(3) ?
O11 C12 C11 . . 124.2(6) ?
O11 C12 C13 . . 118.4(6) ?
C11 C12 Cs1 . 1_455 141.1(4) ?
C13 C12 Cs1 . 1_455 80.1(4) ?
C13 C12 C11 . . 117.4(5) ?
O12 C13 Cs1 . 1_455 54.0(3) ?
O12 C13 C12 . . 116.2(5) ?
C12 C13 Cs1 . 1_455 78.1(3) ?
C14 C13 Cs1 . 1_455 138.2(5) ?
C14 C13 O12 . . 121.3(7) ?
C14 C13 C12 . . 122.5(7) ?
C13 C14 H14 . . 120.1 ?
C13 C14 C15 . . 119.7(7) ?
C15 C14 H14 . . 120.1 ?
C14 C15 H15 . . 120.3 ?
C16 C15 C14 . . 119.4(6) ?
C16 C15 H15 . . 120.3 ?
C11 C16 H16 . . 119.0 ?
C15 C16 C11 . . 122.0(6) ?
C15 C16 H16 . . 119.0 ?
N11 C17 C11 . . 125.3(6) ?
N11 C17 H17 . . 117.3 ?
C11 C17 H17 . . 117.3 ?
S11 C18 Cs1 . . 84.4(2) ?
N12 C18 Cs1 . . 91.4(4) ?
N12 C18 S11 . . 124.8(5) ?
N12 C18 N13 . . 118.3(6) ?
N13 C18 Cs1 . . 94.4(4) ?
N13 C18 S11 . . 116.9(4) ?
N13 C19 H19A . . 109.5 ?
N13 C19 H19B . . 109.5 ?
N13 C19 H19C . . 109.5 ?
H19A C19 H19B . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
O12 C110 H11A . . 108.9 ?
O12 C110 H11B . . 108.9 ?
O12 C110 C111 . . 113.2(10) ?
H11A C110 H11B . . 107.8 ?
C111 C110 H11A . . 108.9 ?
C111 C110 H11B . . 108.9 ?
C110 C111 H11C . . 109.5 ?
C110 C111 H11D . . 109.5 ?
C110 C111 H11E . . 109.5 ?
H11C C111 H11D . . 109.5 ?
H11C C111 H11E . . 109.5 ?
H11D C111 H11E . . 109.5 ?
O12 C112 H11F . . 110.4 ?
O12 C112 H11G . . 110.4 ?
O12 C112 C113 . . 106.5(11) ?
H11F C112 H11G . . 108.6 ?
C113 C112 H11F . . 110.4 ?
C113 C112 H11G . . 110.4 ?
Cs1 C113 H11H 1_455 . 159.8 ?
Cs1 C113 H11I 1_455 . 50.8 ?
Cs1 C113 H11J 1_455 . 78.0 ?
C112 C113 Cs1 . 1_455 84.3(9) ?
C112 C113 H11H . . 109.5 ?
C112 C113 H11I . . 109.5 ?
C112 C113 H11J . . 109.5 ?
H11H C113 H11I . . 109.5 ?
H11H C113 H11J . . 109.5 ?
H11I C113 H11J . . 109.5 ?
Fe1 S21 Cs1 . 1_455 86.49(6) ?
C28 S21 Cs1 . 1_455 70.2(2) ?
C28 S21 Fe1 . . 94.3(2) ?
Fe1 O21 Cs1 . . 122.27(19) ?
C22 O21 Cs1 . . 110.5(3) ?
C22 O21 Fe1 . . 122.8(4) ?
C23 O22 Cs1 . . 105.1(3) ?
C23 O22 C210 . . 115.9(5) ?
C210 O22 Cs1 . . 97.5(4) ?
Fe1 N21 Cs1 . 1_455 92.97(16) ?
N22 N21 Cs1 . 1_455 75.4(3) ?
N22 N21 Fe1 . . 121.3(4) ?
C27 N21 Cs1 . 1_455 100.8(4) ?
C27 N21 Fe1 . . 123.8(4) ?
C27 N21 N22 . . 114.9(5) ?
N21 N22 Cs1 . 1_455 82.6(3) ?
C28 N22 Cs1 . 1_455 77.8(4) ?
C28 N22 N21 . . 113.1(5) ?
C28 N23 H23 . . 121(5) ?
C28 N23 C29 . . 120.9(6) ?
C29 N23 H23 . . 110(5) ?
C22 C21 C27 . . 122.1(6) ?
C26 C21 C22 . . 119.8(6) ?
C26 C21 C27 . . 118.1(6) ?
O21 C22 Cs1 . . 50.3(3) ?
O21 C22 C21 . . 124.3(6) ?
O21 C22 C23 . . 118.1(6) ?
C21 C22 Cs1 . . 140.5(4) ?
C23 C22 Cs1 . . 81.3(4) ?
C23 C22 C21 . . 117.5(6) ?
O22 C23 Cs1 . . 54.3(3) ?
O22 C23 C22 . . 120.9(6) ?
C22 C23 Cs1 . . 77.2(4) ?
C24 C23 Cs1 . . 140.9(4) ?
C24 C23 O22 . . 117.9(6) ?
C24 C23 C22 . . 121.1(6) ?
C23 C24 H24 . . 119.6 ?
C25 C24 C23 . . 120.9(7) ?
C25 C24 H24 . . 119.6 ?
C24 C25 H25 . . 120.2 ?
C24 C25 C26 . . 119.5(7) ?
C26 C25 H25 . . 120.2 ?
C21 C26 H26 . . 119.5 ?
C25 C26 C21 . . 121.1(7) ?
C25 C26 H26 . . 119.5 ?
N21 C27 C21 . . 126.2(6) ?
N21 C27 H27 . . 116.9 ?
C21 C27 H27 . . 116.9 ?
S21 C28 Cs1 . 1_455 82.2(2) ?
N22 C28 Cs1 . 1_455 81.5(4) ?
N22 C28 S21 . . 124.3(5) ?
N22 C28 N23 . . 119.8(6) ?
N23 C28 Cs1 . 1_455 104.0(4) ?
N23 C28 S21 . . 115.8(5) ?
N23 C29 H29A . . 109.5 ?
N23 C29 H29B . . 109.5 ?
N23 C29 H29C . . 109.5 ?
H29A C29 H29B . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?
Cs1 C210 H21A . . 72.6 ?
Cs1 C210 H21B . . 78.0 ?
O22 C210 Cs1 . . 59.6(3) ?
O22 C210 H21A . . 109.2 ?
O22 C210 H21B . . 109.2 ?
O22 C210 C211 . . 112.1(6) ?
H21A C210 H21B . . 107.9 ?
C211 C210 Cs1 . . 171.0(5) ?
C211 C210 H21A . . 109.2 ?
C211 C210 H21B . . 109.2 ?
C210 C211 H21C . . 109.5 ?
C210 C211 H21D . . 109.5 ?
C210 C211 H21E . . 109.5 ?
H21C C211 H21D . . 109.5 ?
H21C C211 H21E . . 109.5 ?
H21D C211 H21E . . 109.5 ?
Cs1 O3 H3 . . 93(6) ?
C31 O3 Cs1 . . 129.1(4) ?
C31 O3 H3 . . 111(6) ?
O3 C31 H31A . . 109.5 ?
O3 C31 H31B . . 109.5 ?
O3 C31 H31C . . 109.5 ?
H31A C31 H31B . . 109.5 ?
H31A C31 H31C . . 109.5 ?
H31B C31 H31C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cs1 O11 1_655 3.075(4) ?
Cs1 O12 1_655 3.117(5) ?
Cs1 C12 1_655 3.701(6) ?
Cs1 C13 1_655 3.725(6) ?
Cs1 C18 . 3.533(6) ?
Cs1 O21 . 3.089(4) ?
Cs1 O22 . 3.205(5) ?
Cs1 N21 1_655 3.712(5) ?
Cs1 N22 1_655 3.622(5) ?
Cs1 C28 1_655 3.578(6) ?
Cs1 C210 . 3.686(7) ?
Cs1 O3 . 3.065(5) ?
Cs1 H3 . 3.22(8) ?
Fe1 Cs1 1_455 4.2755(18) ?
Fe1 S11 . 2.2686(19) y
Fe1 O11 . 1.904(4) y
Fe1 N11 . 1.933(5) y
Fe1 S21 . 2.265(2) y
Fe1 O21 . 1.918(4) y
Fe1 N21 . 1.939(5) y
S11 C18 . 1.742(7) ?
O11 Cs1 1_455 3.075(4) ?
O11 C12 . 1.324(7) ?
O12 Cs1 1_455 3.117(5) ?
O12 C13 . 1.393(8) ?
O12 C110 . 1.423(13) ?
O12 C112 . 1.346(12) ?
N11 N12 . 1.398(7) ?
N11 C17 . 1.302(7) ?
N12 C18 . 1.314(7) ?
N13 H13 . 0.87(2) ?
N13 C18 . 1.347(8) ?
N13 C19 . 1.459(8) ?
C11 C12 . 1.414(9) ?
C11 C16 . 1.417(8) ?
C11 C17 . 1.433(9) ?
C12 Cs1 1_455 3.701(6) ?
C12 C13 . 1.405(9) ?
C13 Cs1 1_455 3.725(6) ?
C13 C14 . 1.374(9) ?
C14 H14 . 0.9500 ?
C14 C15 . 1.398(10) ?
C15 H15 . 0.9500 ?
C15 C16 . 1.358(10) ?
C16 H16 . 0.9500 ?
C17 H17 . 0.9500 ?
C19 H19A . 0.9800 ?
C19 H19B . 0.9800 ?
C19 H19C . 0.9800 ?
C110 H11A . 0.9900 ?
C110 H11B . 0.9900 ?
C110 C111 . 1.508(15) ?
C111 H11C . 0.9800 ?
C111 H11D . 0.9800 ?
C111 H11E . 0.9800 ?
C112 H11F . 0.9900 ?
C112 H11G . 0.9900 ?
C112 C113 . 1.492(15) ?
C113 Cs1 1_455 3.862(19) ?
C113 H11H . 0.9800 ?
C113 H11I . 0.9800 ?
C113 H11J . 0.9800 ?
S21 Cs1 1_455 3.767(2) ?
S21 C28 . 1.759(6) ?
O21 C22 . 1.320(8) ?
O22 C23 . 1.391(8) ?
O22 C210 . 1.451(7) ?
N21 Cs1 1_455 3.712(5) ?
N21 N22 . 1.406(7) ?
N21 C27 . 1.291(8) ?
N22 Cs1 1_455 3.622(5) ?
N22 C28 . 1.293(8) ?
N23 H23 . 0.87(2) ?
N23 C28 . 1.357(8) ?
N23 C29 . 1.462(8) ?
C21 C22 . 1.420(9) ?
C21 C26 . 1.392(9) ?
C21 C27 . 1.439(9) ?
C22 C23 . 1.412(9) ?
C23 C24 . 1.378(10) ?
C24 H24 . 0.9500 ?
C24 C25 . 1.377(10) ?
C25 H25 . 0.9500 ?
C25 C26 . 1.385(9) ?
C26 H26 . 0.9500 ?
C27 H27 . 0.9500 ?
C28 Cs1 1_455 3.578(6) ?
C29 H29A . 0.9800 ?
C29 H29B . 0.9800 ?
C29 H29C . 0.9800 ?
C210 H21A . 0.9900 ?
C210 H21B . 0.9900 ?
C210 C211 . 1.501(10) ?
C211 H21C . 0.9800 ?
C211 H21D . 0.9800 ?
C211 H21E . 0.9800 ?
O3 H3 . 0.85(2) ?
O3 C31 . 1.428(9) ?
C31 H31A . 0.9800 ?
C31 H31B . 0.9800 ?
C31 H31C . 0.9800 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N13 H13 S11 2_666 0.87(2) 2.97(6) 3.505(6) 122(5)
N23 H23 S21 2_566 0.87(2) 2.70(5) 3.416(6) 141(6)
O3 H3 N12 . 0.85(2) 2.04(4) 2.852(7) 160(8)
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
Cs1 S11 C18 N12 . . -87.8(5)
Cs1 S11 C18 N13 . . 92.1(5)
Cs1 O11 C12 C11 1_455 . -131.7(5)
Cs1 O11 C12 C13 1_455 . 48.2(6)
Cs1 O12 C13 C12 1_455 . -50.2(6)
Cs1 O12 C13 C14 1_455 . 129.6(6)
Cs1 O12 C110 C111 1_455 . 45.2(15)
Cs1 O12 C112 C113 1_455 . -39.0(12)
Cs1 N12 C18 S11 . . 84.1(5)
Cs1 N12 C18 N13 . . -95.8(5)
Cs1 C12 C13 O12 1_455 . 39.4(5)
Cs1 C12 C13 C14 1_455 . -140.3(7)
Cs1 C13 C14 C15 1_455 . -110.5(8)
Cs1 S21 C28 N22 1_455 . -74.2(5)
Cs1 S21 C28 N23 1_455 . 101.9(5)
Cs1 O21 C22 C21 . . -130.3(5)
Cs1 O21 C22 C23 . . 48.3(6)
Cs1 O22 C23 C22 . . -41.5(6)
Cs1 O22 C23 C24 . . 134.5(5)
Cs1 O22 C210 C211 . . 176.2(5)
Cs1 N21 N22 C28 1_455 . 73.3(5)
Cs1 N21 C27 C21 1_455 . -100.4(6)
Cs1 N22 C28 S21 1_455 . 74.5(5)
Cs1 N22 C28 N23 1_455 . -101.4(6)
Cs1 C22 C23 O22 . . 33.4(5)
Cs1 C22 C23 C24 . . -142.4(5)
Cs1 C23 C24 C25 . . -108.7(8)
Fe1 S11 C18 Cs1 . . 88.53(10)
Fe1 S11 C18 N12 . . 0.8(6)
Fe1 S11 C18 N13 . . -179.4(5)
Fe1 O11 C12 Cs1 . 1_455 144.3(5)
Fe1 O11 C12 C11 . . 12.6(9)
Fe1 O11 C12 C13 . . -167.5(4)
Fe1 N11 N12 Cs1 . . -70.0(4)
Fe1 N11 N12 C18 . . -2.4(7)
Fe1 N11 C17 C11 . . 2.3(9)
Fe1 S21 C28 Cs1 . 1_455 84.70(10)
Fe1 S21 C28 N22 . . 10.6(6)
Fe1 S21 C28 N23 . . -173.4(5)
Fe1 O21 C22 Cs1 . . 156.7(5)
Fe1 O21 C22 C21 . . 26.4(7)
Fe1 O21 C22 C23 . . -155.0(4)
Fe1 N21 N22 Cs1 . 1_455 -84.5(3)
Fe1 N21 N22 C28 . . -11.2(7)
Fe1 N21 C27 C21 . . 0.7(9)
O11 C12 C13 Cs1 . 1_455 -36.8(5)
O11 C12 C13 O12 . . 2.6(9)
O11 C12 C13 C14 . . -177.1(6)
O12 C13 C14 C15 . . -180.0(6)
O12 C112 C113 Cs1 . 1_455 25.6(8)
N11 N12 C18 Cs1 . . -83.3(4)
N11 N12 C18 S11 . . 0.8(8)
N11 N12 C18 N13 . . -179.1(5)
N12 N11 C17 C11 . . -175.7(5)
C11 C12 C13 Cs1 . 1_455 143.1(5)
C11 C12 C13 O12 . . -177.5(6)
C11 C12 C13 C14 . . 2.7(10)
C12 C11 C16 C15 . . 0.9(10)
C12 C11 C17 N11 . . -1.8(10)
C12 C13 C14 C15 . . -0.2(11)
C13 O12 C110 C111 . . -150.5(9)
C13 O12 C112 C113 . . -167.5(9)
C13 C14 C15 C16 . . -2.1(11)
C14 C15 C16 C11 . . 1.7(10)
C16 C11 C12 Cs1 . 1_455 106.4(7)
C16 C11 C12 O11 . . 176.8(6)
C16 C11 C12 C13 . . -3.0(9)
C16 C11 C17 N11 . . 175.3(6)
C17 N11 N12 Cs1 . . 108.1(5)
C17 N11 N12 C18 . . 175.6(5)
C17 C11 C12 Cs1 . 1_455 -76.6(8)
C17 C11 C12 O11 . . -6.2(10)
C17 C11 C12 C13 . . 174.0(6)
C17 C11 C16 C15 . . -176.3(6)
C19 N13 C18 Cs1 . . -96.8(6)
C19 N13 C18 S11 . . 177.3(5)
C19 N13 C18 N12 . . -2.8(9)
C110 O12 C13 Cs1 . 1_455 -168.2(9)
C110 O12 C13 C12 . . 141.6(9)
C110 O12 C13 C14 . . -38.6(11)
C110 O12 C112 C113 . . 82.2(12)
C112 O12 C13 Cs1 . 1_455 136.7(8)
C112 O12 C13 C12 . . 86.5(9)
C112 O12 C13 C14 . . -93.7(9)
C112 O12 C110 C111 . . -53.4(11)
O21 C22 C23 Cs1 . . -35.6(4)
O21 C22 C23 O22 . . -2.1(8)
O21 C22 C23 C24 . . -178.0(5)
O22 C23 C24 C25 . . -175.3(5)
N21 N22 C28 Cs1 . 1_455 -76.3(4)
N21 N22 C28 S21 . . -1.8(8)
N21 N22 C28 N23 . . -177.7(5)
N22 N21 C27 C21 . . -179.1(6)
C21 C22 C23 Cs1 . . 143.2(5)
C21 C22 C23 O22 . . 176.6(5)
C21 C22 C23 C24 . . 0.8(8)
C22 C21 C26 C25 . . 0.1(9)
C22 C21 C27 N21 . . -12.1(10)
C22 C23 C24 C25 . . 0.7(9)
C23 O22 C210 Cs1 . . -110.9(5)
C23 O22 C210 C211 . . 65.4(7)
C23 C24 C25 C26 . . -1.7(9)
C24 C25 C26 C21 . . 1.3(9)
C26 C21 C22 Cs1 . . 110.3(7)
C26 C21 C22 O21 . . 177.5(5)
C26 C21 C22 C23 . . -1.1(8)
C26 C21 C27 N21 . . 167.6(6)
C27 N21 N22 Cs1 . 1_455 95.3(5)
C27 N21 N22 C28 . . 168.6(5)
C27 C21 C22 Cs1 . . -70.0(8)
C27 C21 C22 O21 . . -2.8(9)
C27 C21 C22 C23 . . 178.6(5)
C27 C21 C26 C25 . . -179.6(6)
C29 N23 C28 Cs1 . 1_455 -98.9(6)
C29 N23 C28 S21 . . 173.1(5)
C29 N23 C28 N22 . . -10.7(10)
C210 O22 C23 Cs1 . . 106.3(5)
C210 O22 C23 C22 . . 64.9(7)
C210 O22 C23 C24 . . -119.2(6)
