#------------------------------------------------------------------------------
#$Date: 2022-02-23 01:59:21 +0200 (Wed, 23 Feb 2022) $
#$Revision: 273120 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/95/7709591.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_7709591
loop_
_publ_author_name
'Rungthanaphatsophon, Pokpong'
'Rath, Nigam'
'Neely, Jamie'
_publ_section_title
;
 Iron(II) Complexes Supported by Pyrazolyl-Substituted Cyclopentadienyl
 Ligands: Synthesis and Characterization
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00199C
_journal_year                    2022
_chemical_formula_moiety         'C38 H45 F3 Fe N4 O3 S'
_chemical_formula_sum            'C38 H45 F3 Fe N4 O3 S'
_chemical_formula_weight         750.69
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-02-15 deposited with the CCDC.	2022-02-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.866(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.996(2)
_cell_length_b                   15.5867(17)
_cell_length_c                   24.582(3)
_cell_measurement_reflns_used    9243
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      80.17
_cell_measurement_theta_min      3.33
_cell_volume                     7369.6(14)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'APEX3 v2018.7--RC8 (Bruker AXS, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.41
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0890
_diffrn_reflns_av_unetI/netI     0.0574
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            92997
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         80.942
_diffrn_reflns_theta_min         2.534
_diffrn_source                   'microfocus sealed tube'
_exptl_absorpt_coefficient_mu    4.289
_exptl_absorpt_correction_T_max  0.7543
_exptl_absorpt_correction_T_min  0.5368
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2016/2 (Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             3152
_exptl_crystal_size_max          0.186
_exptl_crystal_size_mid          0.148
_exptl_crystal_size_min          0.099
_refine_diff_density_max         1.536
_refine_diff_density_min         -0.943
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1003
_refine_ls_number_reflns         15975
_refine_ls_number_restraints     152
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0625
_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)+(0.0201P)²+22.7612P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1439
_refine_ls_wR_factor_ref         0.1514
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13332
_reflns_number_total             15975
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00199c2.cif
_cod_data_source_block           j13119
_cod_original_cell_volume        7369.5(14)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7709591
_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   0.503
_shelx_estimated_absorpt_t_max   0.676
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.75930(2) 0.90565(3) 0.37792(2) 0.01872(11) Uani 1 1 d . . . . .
S1 S 0.61283(4) 0.93986(6) 0.40404(4) 0.02915(18) Uani 1 1 d . . . . .
F1 F 0.5865(2) 1.0082(4) 0.3030(2) 0.0509(8) Uani 0.652(9) 1 d D U P A 1
F2 F 0.5163(2) 0.9084(3) 0.3140(2) 0.0499(9) Uani 0.652(9) 1 d D U P A 1
F1' F 0.5913(4) 1.0402(6) 0.3186(4) 0.0499(10) Uani 0.348(9) 1 d D U P A 2
F2' F 0.5277(5) 0.9266(6) 0.2966(4) 0.0513(9) Uani 0.348(9) 1 d D U P A 2
F3 F 0.50793(12) 1.03259(18) 0.34894(11) 0.0525(6) Uani 1 1 d D U . . .
O1 O 0.66039(12) 0.88522(16) 0.38264(11) 0.0303(5) Uani 1 1 d . . . . .
O2 O 0.56933(17) 0.8913(2) 0.42972(15) 0.0552(9) Uani 1 1 d . . . . .
O3 O 0.64500(14) 1.01542(19) 0.43287(12) 0.0432(7) Uani 1 1 d . . . . .
N1 N 0.81763(12) 0.81493(16) 0.43937(10) 0.0182(5) Uani 1 1 d . . . . .
N2 N 0.88240(12) 0.79567(16) 0.43324(10) 0.0177(5) Uani 1 1 d . . . . .
N3 N 0.76768(13) 0.80594(17) 0.31902(11) 0.0199(5) Uani 1 1 d . . . . .
N4 N 0.82500(12) 0.75569(16) 0.33948(10) 0.0174(5) Uani 1 1 d . . . . .
C1 C 0.86358(15) 0.95332(19) 0.36544(12) 0.0189(6) Uani 1 1 d . . . . .
C2 C 0.86438(16) 0.9848(2) 0.41957(13) 0.0224(6) Uani 1 1 d . . . . .
H2 H 0.897695 0.970032 0.453930 0.027 Uiso 1 1 calc R U . . .
C3 C 0.80836(18) 1.0413(2) 0.41471(15) 0.0273(7) Uani 1 1 d . . . . .
H3 H 0.796788 1.070040 0.444989 0.033 Uiso 1 1 calc R U . . .
C4 C 0.77225(18) 1.0478(2) 0.35680(15) 0.0283(7) Uani 1 1 d . . . . .
H4 H 0.732116 1.081791 0.341266 0.034 Uiso 1 1 calc R U . . .
C5 C 0.80646(16) 0.9947(2) 0.32591(14) 0.0232(6) Uani 1 1 d . . . . .
H5 H 0.793746 0.987777 0.285999 0.028 Uiso 1 1 calc R U . . .
C6 C 0.90940(15) 0.88199(19) 0.35272(12) 0.0186(6) Uani 1 1 d . . . . .
C7 C 0.90553(15) 0.8791(2) 0.28943(12) 0.0205(6) Uani 1 1 d . . . . .
C8 C 0.91215(17) 0.9568(2) 0.26227(13) 0.0258(7) Uani 1 1 d . . . . .
H8 H 0.916015 1.009015 0.282858 0.031 Uiso 1 1 calc R U . . .
C9 C 0.91316(18) 0.9589(2) 0.20638(14) 0.0309(7) Uani 1 1 d . . . . .
H9 H 0.917497 1.012257 0.188948 0.037 Uiso 1 1 calc R U . . .
C10 C 0.90787(19) 0.8835(3) 0.17555(14) 0.0319(8) Uani 1 1 d . . . . .
H10 H 0.907185 0.885085 0.136768 0.038 Uiso 1 1 calc R U . . .
C11 C 0.90360(18) 0.8058(2) 0.20181(14) 0.0305(7) Uani 1 1 d . . . . .
H11 H 0.901130 0.753885 0.181147 0.037 Uiso 1 1 calc R U . . .
C12 C 0.90292(16) 0.8034(2) 0.25814(13) 0.0240(6) Uani 1 1 d . . . . .
H12 H 0.900644 0.749642 0.275729 0.029 Uiso 1 1 calc R U . . .
C13 C 0.98807(15) 0.8980(2) 0.38175(12) 0.0199(6) Uani 1 1 d . . . . .
C14 C 1.01270(16) 0.9769(2) 0.40663(13) 0.0224(6) Uani 1 1 d . . . . .
H14 H 0.980856 1.020720 0.409492 0.027 Uiso 1 1 calc R U . . .
C15 C 1.08432(17) 0.9909(2) 0.42725(13) 0.0260(7) Uani 1 1 d . . . . .
H15 H 1.100771 1.044762 0.443576 0.031 Uiso 1 1 calc R U . . .
C16 C 1.13125(17) 0.9277(2) 0.42421(14) 0.0281(7) Uani 1 1 d . . . . .
H16 H 1.179698 0.937481 0.439271 0.034 Uiso 1 1 calc R U . . .
C17 C 1.10740(16) 0.8496(2) 0.39897(14) 0.0267(7) Uani 1 1 d . . . . .
H17 H 1.139499 0.805782 0.396574 0.032 Uiso 1 1 calc R U . . .
C18 C 1.03643(16) 0.8359(2) 0.37728(13) 0.0234(6) Uani 1 1 d . . . . .
H18 H 1.020529 0.783102 0.359007 0.028 Uiso 1 1 calc R U . . .
C19 C 0.88929(15) 0.79284(19) 0.37502(12) 0.0178(6) Uani 1 1 d . . . . .
H19 H 0.927648 0.751687 0.374988 0.021 Uiso 1 1 calc R U . . .
C20 C 0.81926(16) 0.79221(19) 0.49157(13) 0.0197(6) Uani 1 1 d . . . . .
C21 C 0.88500(16) 0.7586(2) 0.51971(13) 0.0238(6) Uani 1 1 d . . . . .
H21 H 0.899491 0.738211 0.557549 0.029 Uiso 1 1 calc R U . . .
C22 C 0.92392(16) 0.7610(2) 0.48165(12) 0.0200(6) Uani 1 1 d . . . . .
C23 C 0.75582(16) 0.8008(2) 0.51264(13) 0.0216(6) Uani 1 1 d . . . . .
H23 H 0.714254 0.799806 0.478970 0.026 Uiso 1 1 calc R U . . .
C24 C 0.75423(18) 0.8850(2) 0.54382(15) 0.0297(7) Uani 1 1 d . . . . .
H24A H 0.793345 0.886655 0.578042 0.045 Uiso 1 1 calc R U . . .
H24B H 0.710445 0.889220 0.554294 0.045 Uiso 1 1 calc R U . . .
H24C H 0.757872 0.933133 0.519169 0.045 Uiso 1 1 calc R U . . .
C25 C 0.74986(19) 0.7246(2) 0.55002(15) 0.0326(8) Uani 1 1 d . . . . .
H25A H 0.752375 0.671057 0.529754 0.049 Uiso 1 1 calc R U . . .
H25B H 0.705331 0.727340 0.559414 0.049 Uiso 1 1 calc R U . . .
H25C H 0.788039 0.726421 0.584878 0.049 Uiso 1 1 calc R U . . .
C26 C 0.99850(16) 0.7353(2) 0.49007(13) 0.0235(6) Uani 1 1 d . . . . .
H26 H 1.006998 0.727516 0.452133 0.028 Uiso 1 1 calc R U . . .
C27 C 1.04612(18) 0.8071(2) 0.52160(15) 0.0314(8) Uani 1 1 d . . . . .
H27A H 1.033409 0.861385 0.501259 0.047 Uiso 1 1 calc R U . . .
H27B H 1.094569 0.793203 0.523762 0.047 Uiso 1 1 calc R U . . .
H27C H 1.040762 0.812638 0.559900 0.047 Uiso 1 1 calc R U . . .
C28 C 1.01469(19) 0.6508(2) 0.52270(17) 0.0345(8) Uani 1 1 d . . . . .
H28A H 1.008918 0.658328 0.560738 0.052 Uiso 1 1 calc R U . . .
H28B H 1.062695 0.633721 0.525534 0.052 Uiso 1 1 calc R U . . .
H28C H 0.982813 0.606120 0.502729 0.052 Uiso 1 1 calc R U . . .
C29 C 0.72006(15) 0.7553(2) 0.28600(12) 0.0205(6) Uani 1 1 d . . . . .
C30 C 0.74578(16) 0.6712(2) 0.28688(13) 0.0237(6) Uani 1 1 d . . . . .
H30 H 0.721908 0.622998 0.267115 0.028 Uiso 1 1 calc R U . . .
C31 C 0.81290(15) 0.6727(2) 0.32232(13) 0.0207(6) Uani 1 1 d . . . . .
C32 C 0.65089(16) 0.7890(2) 0.25254(14) 0.0280(7) Uani 1 1 d . . . . .
H32 H 0.646605 0.849806 0.264087 0.034 Uiso 1 1 calc R U . . .
C33 C 0.5922(2) 0.7373(3) 0.2649(2) 0.0560(13) Uani 1 1 d . . . . .
H33A H 0.593252 0.678520 0.250963 0.084 Uiso 1 1 calc R U . . .
H33B H 0.547482 0.763888 0.245859 0.084 Uiso 1 1 calc R U . . .
H33C H 0.597926 0.736131 0.305766 0.084 Uiso 1 1 calc R U . . .
C34 C 0.6472(3) 0.7878(3) 0.18985(17) 0.0557(13) Uani 1 1 d . . . . .
H34A H 0.684690 0.823161 0.183232 0.083 Uiso 1 1 calc R U . . .
H34B H 0.602199 0.810694 0.168023 0.083 Uiso 1 1 calc R U . . .
H34C H 0.652227 0.728675 0.177953 0.083 Uiso 1 1 calc R U . . .
C35 C 0.86294(17) 0.6006(2) 0.34207(15) 0.0262(7) Uani 1 1 d . . . . .
H35 H 0.911254 0.622434 0.346894 0.031 Uiso 1 1 calc R U . . .
C36 C 0.8492(2) 0.5276(3) 0.29938(19) 0.0527(12) Uani 1 1 d . . . . .
H36A H 0.803345 0.502757 0.296550 0.079 Uiso 1 1 calc R U . . .
H36B H 0.884960 0.483334 0.311771 0.079 Uiso 1 1 calc R U . . .
H36C H 0.850454 0.549581 0.262325 0.079 Uiso 1 1 calc R U . . .
C37 C 0.8569(3) 0.5676(3) 0.39861(18) 0.0483(11) Uani 1 1 d . . . . .
H37A H 0.864096 0.615055 0.425730 0.072 Uiso 1 1 calc R U . . .
H37B H 0.892245 0.523340 0.412720 0.072 Uiso 1 1 calc R U . . .
H37C H 0.810586 0.543000 0.393884 0.072 Uiso 1 1 calc R U . . .
C38 C 0.5545(2) 0.9786(3) 0.33918(18) 0.0491(6) Uani 1 1 d D U . . .
Fe1A Fe 0.24647(2) 0.61417(3) 0.36497(2) 0.02007(12) Uani 1 1 d . . . . .
N1A N 0.26120(14) 0.72899(18) 0.32235(12) 0.0270(6) Uani 1 1 d . . . . .
N2A N 0.31904(13) 0.77354(16) 0.35070(11) 0.0201(5) Uani 1 1 d . . . . .
N3A N 0.30255(13) 0.68529(17) 0.43980(11) 0.0209(5) Uani 1 1 d . . . . .
N4A N 0.36849(13) 0.70976(16) 0.43953(10) 0.0198(5) Uani 1 1 d . . . . .
C1A C 0.35222(15) 0.57205(19) 0.35490(12) 0.0194(6) Uani 1 1 d . . . . .
C2A C 0.29792(16) 0.5429(2) 0.30759(14) 0.0240(6) Uani 1 1 d . . . . .
H2A H 0.289880 0.562035 0.269644 0.029 Uiso 1 1 calc R U . . .
C3A C 0.25837(19) 0.4810(2) 0.32698(17) 0.0330(8) Uani 1 1 d . . . . .
H3A H 0.218633 0.451867 0.304520 0.040 Uiso 1 1 calc R U . . .
C4A C 0.28805(19) 0.4700(2) 0.38525(17) 0.0322(8) Uani 1 1 d . . . . .
H4A H 0.271877 0.431859 0.409017 0.039 Uiso 1 1 calc R U . . .
C5A C 0.34569(18) 0.5249(2) 0.40250(14) 0.0257(7) Uani 1 1 d . . . . .
H5A H 0.375360 0.529572 0.439853 0.031 Uiso 1 1 calc R U . . .
C6A C 0.40199(15) 0.64580(19) 0.35489(12) 0.0179(6) Uani 1 1 d . . . . .
C7A C 0.47827(15) 0.6245(2) 0.38762(12) 0.0197(6) Uani 1 1 d . . . . .
C8A C 0.49966(17) 0.5428(2) 0.40878(13) 0.0239(6) Uani 1 1 d . . . . .
H8A H 0.466299 0.498364 0.405631 0.029 Uiso 1 1 calc R U . . .
C9A C 0.56979(19) 0.5261(2) 0.43450(14) 0.0304(8) Uani 1 1 d . . . . .
H9A H 0.583704 0.470568 0.449161 0.037 Uiso 1 1 calc R U . . .
C10A C 0.61892(19) 0.5894(2) 0.43882(15) 0.0349(8) Uani 1 1 d . . . . .
H10A H 0.666497 0.577779 0.456720 0.042 Uiso 1 1 calc R U . . .
C11A C 0.59854(18) 0.6703(2) 0.41684(16) 0.0344(8) Uani 1 1 d . . . . .
H11A H 0.632349 0.713993 0.419216 0.041 Uiso 1 1 calc R U . . .
C12A C 0.52902(17) 0.6874(2) 0.39145(14) 0.0260(7) Uani 1 1 d . . . . .
H12A H 0.515652 0.742931 0.376396 0.031 Uiso 1 1 calc R U . . .
C13A C 0.40490(15) 0.6625(2) 0.29343(13) 0.0218(6) Uani 1 1 d . . . . .
C14A C 0.42125(17) 0.5916(2) 0.26453(14) 0.0290(7) Uani 1 1 d . . . . .
H14A H 0.429606 0.537785 0.283252 0.035 Uiso 1 1 calc R U . . .
C15A C 0.42554(19) 0.5978(3) 0.20981(15) 0.0372(9) Uani 1 1 d . . . . .
H15A H 0.436335 0.548633 0.191004 0.045 Uiso 1 1 calc R U . . .
C16A C 0.41403(19) 0.6763(3) 0.18223(14) 0.0409(10) Uani 1 1 d . . . . .
H16A H 0.416167 0.680868 0.144206 0.049 Uiso 1 1 calc R U . . .
C17A C 0.39952(19) 0.7474(3) 0.21008(16) 0.0386(9) Uani 1 1 d . . . . .
H17A H 0.392166 0.801221 0.191291 0.046 Uiso 1 1 calc R U . . .
C18A C 0.39550(17) 0.7411(2) 0.26549(14) 0.0290(7) Uani 1 1 d . . . . .
H18A H 0.386265 0.790958 0.284474 0.035 Uiso 1 1 calc R U . . .
C19A C 0.38037(15) 0.72844(19) 0.38432(12) 0.0187(6) Uani 1 1 d . . . . .
H19A H 0.420160 0.769613 0.391187 0.022 Uiso 1 1 calc R U . . .
C20A C 0.21745(18) 0.7876(3) 0.29245(17) 0.0366(9) Uani 1 1 d D . . . .
C21A C 0.24652(18) 0.8696(2) 0.30292(16) 0.0337(8) Uani 1 1 d . . . . .
H21A H 0.225845 0.921998 0.286952 0.040 Uiso 1 1 calc R U . . .
C22A C 0.31088(16) 0.8597(2) 0.34085(14) 0.0228(6) Uani 1 1 d . . . . .
C23A C 0.1420(4) 0.7735(6) 0.2608(5) 0.035(2) Uani 0.417(12) 1 d D U P B 1
H23A H 0.118364 0.739335 0.284541 0.042 Uiso 0.417(12) 1 calc R U P B 1
C24A C 0.1498(5) 0.7206(6) 0.2122(5) 0.041(2) Uani 0.417(12) 1 d D U P B 1
H24D H 0.176266 0.752955 0.190866 0.061 Uiso 0.417(12) 1 calc R U P B 1
H24E H 0.103721 0.706806 0.187385 0.061 Uiso 0.417(12) 1 calc R U P B 1
H24F H 0.174536 0.667418 0.226465 0.061 Uiso 0.417(12) 1 calc R U P B 1
C25A C 0.1008(5) 0.8546(6) 0.2397(5) 0.032(2) Uani 0.417(12) 1 d D U P B 1
H25D H 0.125147 0.888655 0.217637 0.048 Uiso 0.417(12) 1 calc R U P B 1
H25E H 0.095999 0.888268 0.272132 0.048 Uiso 0.417(12) 1 calc R U P B 1
H25F H 0.054550 0.838982 0.215905 0.048 Uiso 0.417(12) 1 calc R U P B 1
C23B C 0.1559(3) 0.7529(6) 0.2453(3) 0.0371(16) Uani 0.583(12) 1 d D U P B 2
H23B H 0.141496 0.695963 0.257154 0.045 Uiso 0.583(12) 1 calc R U P B 2
C24B C 0.1721(4) 0.7431(5) 0.1884(3) 0.0367(17) Uani 0.583(12) 1 d D U P B 2
H24G H 0.186730 0.798552 0.176799 0.055 Uiso 0.583(12) 1 calc R U P B 2
H24H H 0.130382 0.723318 0.159934 0.055 Uiso 0.583(12) 1 calc R U P B 2
H24I H 0.209495 0.701085 0.191940 0.055 Uiso 0.583(12) 1 calc R U P B 2
C25B C 0.0958(4) 0.8160(7) 0.2380(3) 0.0424(17) Uani 0.583(12) 1 d D U P B 2
H25G H 0.110071 0.872394 0.227499 0.064 Uiso 0.583(12) 1 calc R U P B 2
H25H H 0.082930 0.820740 0.273565 0.064 Uiso 0.583(12) 1 calc R U P B 2
H25I H 0.055782 0.795447 0.208115 0.064 Uiso 0.583(12) 1 calc R U P B 2
C26A C 0.36300(17) 0.9258(2) 0.36964(15) 0.0268(7) Uani 1 1 d . . . . .
H26A H 0.410620 0.905089 0.370577 0.032 Uiso 1 1 calc R U . . .
C27A C 0.3497(2) 1.0110(2) 0.33762(17) 0.0346(8) Uani 1 1 d . . . . .
H27D H 0.354306 1.002761 0.299274 0.052 Uiso 1 1 calc R U . . .
H27E H 0.383677 1.053635 0.357473 0.052 Uiso 1 1 calc R U . . .
H27F H 0.302658 1.031082 0.335566 0.052 Uiso 1 1 calc R U . . .
C28A C 0.3591(3) 0.9390(3) 0.43011(17) 0.0458(10) Uani 1 1 d . . . . .
H28D H 0.313357 0.961937 0.429621 0.069 Uiso 1 1 calc R U . . .
H28E H 0.395304 0.979524 0.449480 0.069 Uiso 1 1 calc R U . . .
H28F H 0.366304 0.883947 0.450147 0.069 Uiso 1 1 calc R U . . .
C29A C 0.30043(17) 0.6909(2) 0.49326(13) 0.0251(7) Uani 1 1 d . . . . .
C30A C 0.36461(18) 0.7194(2) 0.52760(13) 0.0280(7) Uani 1 1 d . . . . .
H30A H 0.376501 0.728399 0.567319 0.034 Uiso 1 1 calc R U . . .
C31A C 0.40687(17) 0.7316(2) 0.49285(13) 0.0233(6) Uani 1 1 d . . . . .
C32A C 0.23618(18) 0.6672(2) 0.51044(15) 0.0312(8) Uani 1 1 d . . . . .
H32A H 0.194793 0.686024 0.479706 0.037 Uiso 1 1 calc R U . . .
C33A C 0.2338(2) 0.7122(3) 0.56457(16) 0.0484(12) Uani 1 1 d . . . . .
H33D H 0.273785 0.694223 0.595436 0.073 Uiso 1 1 calc R U . . .
H33E H 0.190704 0.696965 0.573881 0.073 Uiso 1 1 calc R U . . .
H33F H 0.235527 0.774392 0.559394 0.073 Uiso 1 1 calc R U . . .
C34A C 0.2321(2) 0.5700(3) 0.51644(19) 0.0457(10) Uani 1 1 d . . . . .
H34D H 0.237078 0.542226 0.481985 0.069 Uiso 1 1 calc R U . . .
H34E H 0.187039 0.554528 0.522281 0.069 Uiso 1 1 calc R U . . .
H34F H 0.269507 0.550708 0.548908 0.069 Uiso 1 1 calc R U . . .
C35A C 0.48149(18) 0.7602(2) 0.50830(14) 0.0286(7) Uani 1 1 d . . . . .
H35A H 0.493972 0.777636 0.473174 0.034 Uiso 1 1 calc R U . . .
C36A C 0.52861(18) 0.6853(2) 0.53642(15) 0.0325(8) Uani 1 1 d . . . . .
H36D H 0.518815 0.670497 0.572232 0.049 Uiso 1 1 calc R U . . .
H36E H 0.577440 0.702307 0.543707 0.049 Uiso 1 1 calc R U . . .
H36F H 0.519544 0.635364 0.511225 0.049 Uiso 1 1 calc R U . . .
C37A C 0.4933(2) 0.8368(3) 0.54950(18) 0.0453(10) Uani 1 1 d . . . . .
H37D H 0.462301 0.883987 0.532327 0.068 Uiso 1 1 calc R U . . .
H37E H 0.541716 0.855817 0.557614 0.068 Uiso 1 1 calc R U . . .
H37F H 0.483308 0.819222 0.584766 0.068 Uiso 1 1 calc R U . . .
F1A F 0.12634(14) 0.44295(17) 0.39336(13) 0.0574(6) Uani 1 1 d . U . . .
F3A F 0.01654(14) 0.44803(17) 0.35518(13) 0.0583(6) Uani 1 1 d . U . . .
O1A O 0.14704(12) 0.62420(16) 0.37148(11) 0.0330(5) Uani 1 1 d D U . . .
O2A O 0.02283(14) 0.63509(18) 0.33106(13) 0.0444(5) Uani 1 1 d D U . . .
S1A S 0.08292(5) 0.58393(7) 0.33708(5) 0.0323(3) Uani 0.889(2) 1 d D U P C 1
C38A C 0.0729(3) 0.4946(4) 0.3818(3) 0.0563(6) Uani 0.889(2) 1 d D U P C 1
O3A O 0.08998(16) 0.5434(2) 0.28689(13) 0.0405(6) Uani 0.889(2) 1 d D U P C 1
F2A F 0.06322(18) 0.5231(2) 0.43017(14) 0.0632(7) Uani 0.889(2) 1 d D U P C 1
S1B S 0.0799(3) 0.5885(5) 0.3678(4) 0.0347(8) Uani 0.111(2) 1 d D U P C 2
O3B O 0.0508(11) 0.6024(15) 0.4134(8) 0.0340(15) Uani 0.111(2) 1 d D U P C 2
C38B C 0.0716(17) 0.4802(11) 0.3395(10) 0.0352(10) Uani 0.111(2) 1 d D U P C 2
F2B F 0.0893(10) 0.4757(13) 0.2914(8) 0.0364(16) Uani 0.111(2) 1 d D U P C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 '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
O1 Fe1 N3 100.37(10) . . ?
O1 Fe1 N1 101.81(10) . . ?
N3 Fe1 N1 82.65(10) . . ?
O1 Fe1 C5 133.60(11) . . ?
N3 Fe1 C5 86.67(11) . . ?
N1 Fe1 C5 124.59(10) . . ?
O1 Fe1 C4 109.47(11) . . ?
N3 Fe1 C4 120.38(12) . . ?
N1 Fe1 C4 135.48(11) . . ?
C5 Fe1 C4 36.18(12) . . ?
O1 Fe1 C1 169.28(11) . . ?
N3 Fe1 C1 84.50(10) . . ?
N1 Fe1 C1 88.23(10) . . ?
C5 Fe1 C1 36.55(10) . . ?
C4 Fe1 C1 60.03(11) . . ?
O1 Fe1 C3 114.78(11) . . ?
N3 Fe1 C3 141.88(11) . . ?
N1 Fe1 C3 103.05(11) . . ?
C5 Fe1 C3 58.77(12) . . ?
C4 Fe1 C3 34.86(12) . . ?
C1 Fe1 C3 58.43(11) . . ?
O1 Fe1 C2 143.40(11) . . ?
N3 Fe1 C2 115.74(10) . . ?
N1 Fe1 C2 78.29(10) . . ?
C5 Fe1 C2 58.39(11) . . ?
C4 Fe1 C2 57.68(11) . . ?
C1 Fe1 C2 34.78(10) . . ?
C3 Fe1 C2 33.93(11) . . ?
O2 S1 O3 117.6(2) . . ?
O2 S1 O1 112.49(17) . . ?
O3 S1 O1 113.86(16) . . ?
O2 S1 C38 104.1(2) . . ?
O3 S1 C38 104.85(18) . . ?
O1 S1 C38 101.67(16) . . ?
S1 O1 Fe1 131.29(15) . . ?
C20 N1 N2 105.9(2) . . ?
C20 N1 Fe1 135.9(2) . . ?
N2 N1 Fe1 114.19(18) . . ?
C22 N2 N1 110.9(2) . . ?
C22 N2 C19 129.7(3) . . ?
N1 N2 C19 116.9(2) . . ?
C29 N3 N4 105.8(2) . . ?
C29 N3 Fe1 131.5(2) . . ?
N4 N3 Fe1 112.12(17) . . ?
C31 N4 N3 111.8(2) . . ?
C31 N4 C19 127.9(2) . . ?
N3 N4 C19 120.3(2) . . ?
C2 C1 C5 106.5(3) . . ?
C2 C1 C6 126.3(3) . . ?
C5 C1 C6 126.9(3) . . ?
C2 C1 Fe1 76.43(18) . . ?
C5 C1 Fe1 69.79(17) . . ?
C6 C1 Fe1 114.01(19) . . ?
C3 C2 C1 109.5(3) . . ?
C3 C2 Fe1 72.68(18) . . ?
C1 C2 Fe1 68.80(17) . . ?
C3 C2 H2 125.2 . . ?
C1 C2 H2 125.2 . . ?
Fe1 C2 H2 124.8 . . ?
C2 C3 C4 107.9(3) . . ?
C2 C3 Fe1 73.39(18) . . ?
C4 C3 Fe1 68.92(19) . . ?
C2 C3 H3 126.1 . . ?
C4 C3 H3 126.1 . . ?
Fe1 C3 H3 123.3 . . ?
C3 C4 C5 108.0(3) . . ?
C3 C4 Fe1 76.23(19) . . ?
C5 C4 Fe1 70.14(18) . . ?
C3 C4 H4 126.0 . . ?
C5 C4 H4 126.0 . . ?
Fe1 C4 H4 119.4 . . ?
C4 C5 C1 108.1(3) . . ?
C4 C5 Fe1 73.68(19) . . ?
C1 C5 Fe1 73.66(17) . . ?
C4 C5 H5 125.9 . . ?
C1 C5 H5 125.9 . . ?
Fe1 C5 H5 118.6 . . ?
C1 C6 C7 111.2(2) . . ?
C1 C6 C13 112.1(2) . . ?
C7 C6 C13 103.5(2) . . ?
C1 C6 C19 110.1(2) . . ?
C7 C6 C19 112.2(2) . . ?
C13 C6 C19 107.5(2) . . ?
C12 C7 C8 117.3(3) . . ?
C12 C7 C6 124.3(3) . . ?
C8 C7 C6 118.1(3) . . ?
C9 C8 C7 121.5(3) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C8 C9 C10 120.3(3) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C11 C10 C9 119.4(3) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C10 C11 C12 120.5(3) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C11 C12 C7 121.0(3) . . ?
C11 C12 H12 119.5 . . ?
C7 C12 H12 119.5 . . ?
C18 C13 C14 118.4(3) . . ?
C18 C13 C6 119.2(3) . . ?
C14 C13 C6 122.0(3) . . ?
C15 C14 C13 119.9(3) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C16 C15 C14 120.9(3) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C15 C16 C17 119.7(3) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C18 C17 C16 119.7(3) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C17 C18 C13 121.4(3) . . ?
C17 C18 H18 119.3 . . ?
C13 C18 H18 119.3 . . ?
N4 C19 N2 106.9(2) . . ?
N4 C19 C6 113.9(2) . . ?
N2 C19 C6 114.1(2) . . ?
N4 C19 H19 107.2 . . ?
N2 C19 H19 107.2 . . ?
C6 C19 H19 107.2 . . ?
N1 C20 C21 110.4(3) . . ?
N1 C20 C23 120.8(3) . . ?
C21 C20 C23 128.8(3) . . ?
C22 C21 C20 106.4(3) . . ?
C22 C21 H21 126.8 . . ?
C20 C21 H21 126.8 . . ?
N2 C22 C21 106.4(3) . . ?
N2 C22 C26 124.8(3) . . ?
C21 C22 C26 128.7(3) . . ?
C20 C23 C24 112.7(3) . . ?
C20 C23 C25 110.5(3) . . ?
C24 C23 C25 110.6(3) . . ?
C20 C23 H23 107.6 . . ?
C24 C23 H23 107.6 . . ?
C25 C23 H23 107.6 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 C28 111.2(3) . . ?
C22 C26 C27 109.3(3) . . ?
C28 C26 C27 110.5(3) . . ?
C22 C26 H26 108.6 . . ?
C28 C26 H26 108.6 . . ?
C27 C26 H26 108.6 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N3 C29 C30 110.3(3) . . ?
N3 C29 C32 121.8(3) . . ?
C30 C29 C32 127.9(3) . . ?
C31 C30 C29 106.4(3) . . ?
C31 C30 H30 126.8 . . ?
C29 C30 H30 126.8 . . ?
N4 C31 C30 105.6(3) . . ?
N4 C31 C35 124.5(3) . . ?
C30 C31 C35 129.7(3) . . ?
C29 C32 C33 110.6(3) . . ?
C29 C32 C34 109.5(3) . . ?
C33 C32 C34 111.6(4) . . ?
C29 C32 H32 108.3 . . ?
C33 C32 H32 108.3 . . ?
C34 C32 H32 108.3 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C35 C37 109.8(3) . . ?
C31 C35 C36 111.1(3) . . ?
C37 C35 C36 109.4(3) . . ?
C31 C35 H35 108.8 . . ?
C37 C35 H35 108.8 . . ?
C36 C35 H35 108.8 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
F1 C38 F3 113.4(4) . . ?
F2' C38 F3 112.4(5) . . ?
F1 C38 F2 106.6(4) . . ?
F3 C38 F2 104.8(3) . . ?
F2' C38 F1' 106.1(6) . . ?
F3 C38 F1' 95.5(5) . . ?
F1 C38 S1 113.5(3) . . ?
F2' C38 S1 121.4(5) . . ?
F3 C38 S1 111.7(3) . . ?
F2 C38 S1 106.0(3) . . ?
F1' C38 S1 106.0(4) . . ?
O1A Fe1A N1A 104.01(11) . . ?
O1A Fe1A N3A 100.50(10) . . ?
N1A Fe1A N3A 83.08(10) . . ?
O1A Fe1A C2A 135.02(11) . . ?
N1A Fe1A C2A 87.59(12) . . ?
N3A Fe1A C2A 124.19(11) . . ?
O1A Fe1A C1A 167.60(11) . . ?
N1A Fe1A C1A 86.10(11) . . ?
N3A Fe1A C1A 87.69(10) . . ?
C2A Fe1A C1A 36.69(11) . . ?
O1A Fe1A C3A 108.04(11) . . ?
N1A Fe1A C3A 120.70(13) . . ?
N3A Fe1A C3A 135.33(12) . . ?
C2A Fe1A C3A 35.95(12) . . ?
C1A Fe1A C3A 59.98(11) . . ?
O1A Fe1A C5A 137.41(11) . . ?
N1A Fe1A C5A 117.78(11) . . ?
N3A Fe1A C5A 77.83(11) . . ?
C2A Fe1A C5A 58.81(12) . . ?
C1A Fe1A C5A 35.16(10) . . ?
C3A Fe1A C5A 57.86(13) . . ?
O1A Fe1A C4A 110.15(11) . . ?
N1A Fe1A C4A 143.17(12) . . ?
N3A Fe1A C4A 103.41(12) . . ?
C2A Fe1A C4A 58.47(12) . . ?
C1A Fe1A C4A 58.45(11) . . ?
C3A Fe1A C4A 34.56(14) . . ?
C5A Fe1A C4A 34.07(12) . . ?
C20A N1A N2A 105.6(3) . . ?
C20A N1A Fe1A 133.3(2) . . ?
N2A N1A Fe1A 112.77(18) . . ?
N1A N2A C22A 111.5(2) . . ?
N1A N2A C19A 120.5(2) . . ?
C22A N2A C19A 128.0(3) . . ?
C29A N3A N4A 106.0(2) . . ?
C29A N3A Fe1A 136.1(2) . . ?
N4A N3A Fe1A 114.23(18) . . ?
C31A N4A N3A 110.6(3) . . ?
C31A N4A C19A 130.2(3) . . ?
N3A N4A C19A 117.2(2) . . ?
C5A C1A C2A 106.6(3) . . ?
C5A C1A C6A 126.9(3) . . ?
C2A C1A C6A 126.2(3) . . ?
C5A C1A Fe1A 76.32(18) . . ?
C2A C1A Fe1A 70.18(17) . . ?
C6A C1A Fe1A 114.0(2) . . ?
C3A C2A C1A 108.3(3) . . ?
C3A C2A Fe1A 74.43(19) . . ?
C1A C2A Fe1A 73.13(17) . . ?
C3A C2A H2A 125.9 . . ?
C1A C2A H2A 125.9 . . ?
Fe1A C2A H2A 118.5 . . ?
C4A C3A C2A 108.0(3) . . ?
C4A C3A Fe1A 76.1(2) . . ?
C2A C3A Fe1A 69.61(19) . . ?
C4A C3A H3A 126.0 . . ?
C2A C3A H3A 126.0 . . ?
Fe1A C3A H3A 120.1 . . ?
C3A C4A C5A 108.5(3) . . ?
C3A C4A Fe1A 69.4(2) . . ?
C5A C4A Fe1A 72.65(19) . . ?
C3A C4A H4A 125.8 . . ?
C5A C4A H4A 125.8 . . ?
Fe1A C4A H4A 123.8 . . ?
C4A C5A C1A 108.6(3) . . ?
C4A C5A Fe1A 73.3(2) . . ?
C1A C5A Fe1A 68.51(18) . . ?
C4A C5A H5A 125.7 . . ?
C1A C5A H5A 125.7 . . ?
Fe1A C5A H5A 124.1 . . ?
C1A C6A C13A 109.1(2) . . ?
C1A C6A C7A 112.8(2) . . ?
C13A C6A C7A 104.3(2) . . ?
C1A C6A C19A 110.6(2) . . ?
C13A C6A C19A 113.2(2) . . ?
C7A C6A C19A 106.7(2) . . ?
C12A C7A C8A 118.2(3) . . ?
C12A C7A C6A 118.5(3) . . ?
C8A C7A C6A 123.0(3) . . ?
C9A C8A C7A 120.4(3) . . ?
C9A C8A H8A 119.8 . . ?
C7A C8A H8A 119.8 . . ?
C10A C9A C8A 120.6(3) . . ?
C10A C9A H9A 119.7 . . ?
C8A C9A H9A 119.7 . . ?
C9A C10A C11A 119.6(3) . . ?
C9A C10A H10A 120.2 . . ?
C11A C10A H10A 120.2 . . ?
C12A C11A C10A 120.1(3) . . ?
C12A C11A H11A 119.9 . . ?
C10A C11A H11A 119.9 . . ?
C11A C12A C7A 121.1(3) . . ?
C11A C12A H12A 119.5 . . ?
C7A C12A H12A 119.5 . . ?
C18A C13A C14A 117.6(3) . . ?
C18A C13A C6A 126.4(3) . . ?
C14A C13A C6A 116.0(3) . . ?
C15A C14A C13A 121.8(4) . . ?
C15A C14A H14A 119.1 . . ?
C13A C14A H14A 119.1 . . ?
C14A C15A C16A 119.6(4) . . ?
C14A C15A H15A 120.2 . . ?
C16A C15A H15A 120.2 . . ?
C17A C16A C15A 119.8(3) . . ?
C17A C16A H16A 120.1 . . ?
C15A C16A H16A 120.1 . . ?
C16A C17A C18A 120.6(4) . . ?
C16A C17A H17A 119.7 . . ?
C18A C17A H17A 119.7 . . ?
C17A C18A C13A 120.6(4) . . ?
C17A C18A H18A 119.7 . . ?
C13A C18A H18A 119.7 . . ?
N2A C19A N4A 107.2(2) . . ?
N2A C19A C6A 115.0(2) . . ?
N4A C19A C6A 113.0(2) . . ?
N2A C19A H19A 107.1 . . ?
N4A C19A H19A 107.1 . . ?
C6A C19A H19A 107.1 . . ?
N1A C20A C21A 110.3(3) . . ?
N1A C20A C23A 126.5(5) . . ?
C21A C20A C23A 122.2(4) . . ?
N1A C20A C23B 116.2(4) . . ?
C21A C20A C23B 131.8(4) . . ?
C22A C21A C20A 106.6(3) . . ?
C22A C21A H21A 126.7 . . ?
C20A C21A H21A 126.7 . . ?
N2A C22A C21A 106.0(3) . . ?
N2A C22A C26A 124.0(3) . . ?
C21A C22A C26A 130.0(3) . . ?
C24A C23A C20A 100.6(7) . . ?
C24A C23A C25A 110.6(9) . . ?
C20A C23A C25A 115.3(7) . . ?
C24A C23A H23A 110.0 . . ?
C20A C23A H23A 110.0 . . ?
C25A C23A H23A 110.0 . . ?
C23A C24A H24D 109.5 . . ?
C23A C24A H24E 109.5 . . ?
H24D C24A H24E 109.5 . . ?
C23A C24A H24F 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C23A C25A H25D 109.5 . . ?
C23A C25A H25E 109.5 . . ?
H25D C25A H25E 109.5 . . ?
C23A C25A H25F 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C25B C23B C24B 108.3(6) . . ?
C25B C23B C20A 107.7(6) . . ?
C24B C23B C20A 113.4(5) . . ?
C25B C23B H23B 109.1 . . ?
C24B C23B H23B 109.1 . . ?
C20A C23B H23B 109.1 . . ?
C23B C24B H24G 109.5 . . ?
C23B C24B H24H 109.5 . . ?
H24G C24B H24H 109.5 . . ?
C23B C24B H24I 109.5 . . ?
H24G C24B H24I 109.5 . . ?
H24H C24B H24I 109.5 . . ?
C23B C25B H25G 109.5 . . ?
C23B C25B H25H 109.5 . . ?
H25G C25B H25H 109.5 . . ?
C23B C25B H25I 109.5 . . ?
H25G C25B H25I 109.5 . . ?
H25H C25B H25I 109.5 . . ?
C22A C26A C28A 109.8(3) . . ?
C22A C26A C27A 110.7(3) . . ?
C28A C26A C27A 109.8(3) . . ?
C22A C26A H26A 108.8 . . ?
C28A C26A H26A 108.8 . . ?
C27A C26A H26A 108.8 . . ?
C26A C27A H27D 109.5 . . ?
C26A C27A H27E 109.5 . . ?
H27D C27A H27E 109.5 . . ?
C26A C27A H27F 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C26A C28A H28D 109.5 . . ?
C26A C28A H28E 109.5 . . ?
H28D C28A H28E 109.5 . . ?
C26A C28A H28F 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
N3A C29A C30A 110.2(3) . . ?
N3A C29A C32A 121.4(3) . . ?
C30A C29A C32A 128.4(3) . . ?
C31A C30A C29A 106.7(3) . . ?
C31A C30A H30A 126.6 . . ?
C29A C30A H30A 126.6 . . ?
N4A C31A C30A 106.4(3) . . ?
N4A C31A C35A 125.0(3) . . ?
C30A C31A C35A 128.5(3) . . ?
C29A C32A C33A 111.5(3) . . ?
C29A C32A C34A 110.1(3) . . ?
C33A C32A C34A 111.0(3) . . ?
C29A C32A H32A 108.0 . . ?
C33A C32A H32A 108.0 . . ?
C34A C32A H32A 108.0 . . ?
C32A C33A H33D 109.5 . . ?
C32A C33A H33E 109.5 . . ?
H33D C33A H33E 109.5 . . ?
C32A C33A H33F 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
C32A C34A H34D 109.5 . . ?
C32A C34A H34E 109.5 . . ?
H34D C34A H34E 109.5 . . ?
C32A C34A H34F 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C31A C35A C36A 109.4(3) . . ?
C31A C35A C37A 111.0(3) . . ?
C36A C35A C37A 109.1(3) . . ?
C31A C35A H35A 109.1 . . ?
C36A C35A H35A 109.1 . . ?
C37A C35A H35A 109.1 . . ?
C35A C36A H36D 109.5 . . ?
C35A C36A H36E 109.5 . . ?
H36D C36A H36E 109.5 . . ?
C35A C36A H36F 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
C35A C37A H37D 109.5 . . ?
C35A C37A H37E 109.5 . . ?
H37D C37A H37E 109.5 . . ?
C35A C37A H37F 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?
S1B O1A Fe1A 151.6(4) . . ?
S1A O1A Fe1A 129.54(16) . . ?
O2A S1A O3A 116.16(19) . . ?
O2A S1A O1A 113.68(17) . . ?
O3A S1A O1A 114.18(17) . . ?
O2A S1A C38A 105.3(2) . . ?
O3A S1A C38A 103.7(2) . . ?
O1A S1A C38A 101.7(2) . . ?
F1A C38A F2A 108.8(5) . . ?
F1A C38A F3A 107.4(4) . . ?
F2A C38A F3A 107.9(4) . . ?
F1A C38A S1A 112.6(4) . . ?
F2A C38A S1A 110.6(4) . . ?
F3A C38A S1A 109.5(4) . . ?
O3B S1B O1A 118.1(11) . . ?
O3B S1B O2A 89.6(11) . . ?
O1A S1B O2A 114.3(5) . . ?
O3B S1B C38B 115.6(12) . . ?
O1A S1B C38B 111.8(10) . . ?
O2A S1B C38B 104.8(12) . . ?
F2B C38B F3A 132(2) . . ?
F2B C38B F1A 116(2) . . ?
F3A C38B F1A 93.3(13) . . ?
F2B C38B S1B 111.8(15) . . ?
F3A C38B S1B 103.4(11) . . ?
F1A C38B S1B 92.9(12) . . ?
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 2.038(2) . ?
Fe1 N3 2.162(3) . ?
Fe1 N1 2.163(2) . ?
Fe1 C5 2.261(3) . ?
Fe1 C4 2.307(3) . ?
Fe1 C1 2.312(3) . ?
Fe1 C3 2.401(3) . ?
Fe1 C2 2.410(3) . ?
S1 O2 1.424(3) . ?
S1 O3 1.433(3) . ?
S1 O1 1.476(2) . ?
S1 C38 1.803(5) . ?
F1 C38 1.312(5) . ?
F2 C38 1.382(5) . ?
F1' C38 1.386(7) . ?
F2' C38 1.317(6) . ?
F3 C38 1.324(4) . ?
N1 C20 1.323(4) . ?
N1 N2 1.377(3) . ?
N2 C22 1.363(4) . ?
N2 C19 1.475(4) . ?
N3 C29 1.329(4) . ?
N3 N4 1.366(3) . ?
N4 C31 1.362(4) . ?
N4 C19 1.462(4) . ?
C1 C2 1.414(4) . ?
C1 C5 1.435(4) . ?
C1 C6 1.526(4) . ?
C2 C3 1.404(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.413(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.419(5) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.537(4) . ?
C6 C13 1.560(4) . ?
C6 C19 1.586(4) . ?
C7 C12 1.402(5) . ?
C7 C8 1.406(4) . ?
C8 C9 1.380(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.387(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.385(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.389(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.394(5) . ?
C13 C14 1.401(4) . ?
C14 C15 1.400(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.376(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.391(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.389(4) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 H19 1.0000 . ?
C20 C21 1.409(4) . ?
C20 C23 1.502(4) . ?
C21 C22 1.371(4) . ?
C21 H21 0.9500 . ?
C22 C26 1.503(4) . ?
C23 C24 1.524(5) . ?
C23 C25 1.526(4) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C28 1.530(5) . ?
C26 C27 1.535(5) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.405(5) . ?
C29 C32 1.498(4) . ?
C30 C31 1.386(4) . ?
C30 H30 0.9500 . ?
C31 C35 1.494(4) . ?
C32 C33 1.522(5) . ?
C32 C34 1.522(5) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C37 1.517(6) . ?
C35 C36 1.522(5) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
Fe1A O1A 2.044(2) . ?
Fe1A N1A 2.134(3) . ?
Fe1A N3A 2.178(3) . ?
Fe1A C2A 2.253(3) . ?
Fe1A C1A 2.291(3) . ?
Fe1A C3A 2.315(4) . ?
Fe1A C5A 2.393(3) . ?
Fe1A C4A 2.401(3) . ?
N1A C20A 1.337(4) . ?
N1A N2A 1.366(4) . ?
N2A C22A 1.366(4) . ?
N2A C19A 1.458(4) . ?
N3A C29A 1.329(4) . ?
N3A N4A 1.374(4) . ?
N4A C31A 1.369(4) . ?
N4A C19A 1.469(4) . ?
C1A C5A 1.418(4) . ?
C1A C2A 1.431(4) . ?
C1A C6A 1.521(4) . ?
C2A C3A 1.411(5) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.403(6) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.404(5) . ?
C4A H4A 0.9500 . ?
C5A H5A 0.9500 . ?
C6A C13A 1.550(4) . ?
C6A C7A 1.553(4) . ?
C6A C19A 1.594(4) . ?
C7A C12A 1.396(5) . ?
C7A C8A 1.398(4) . ?
C8A C9A 1.396(5) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.375(6) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.389(5) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.385(5) . ?
C11A H11A 0.9500 . ?
C12A H12A 0.9500 . ?
C13A C18A 1.391(5) . ?
C13A C14A 1.400(5) . ?
C14A C15A 1.374(5) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.387(6) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.375(6) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.389(5) . ?
C17A H17A 0.9500 . ?
C18A H18A 0.9500 . ?
C19A H19A 1.0000 . ?
C20A C21A 1.399(5) . ?
C20A C23A 1.512(7) . ?
C20A C23B 1.540(7) . ?
C21A C22A 1.376(4) . ?
C21A H21A 0.9500 . ?
C22A C26A 1.499(5) . ?
C23A C24A 1.494(12) . ?
C23A C25A 1.520(10) . ?
C23A H23A 1.0000 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C23B C25B 1.525(9) . ?
C23B C24B 1.528(9) . ?
C23B H23B 1.0000 . ?
C24B H24G 0.9800 . ?
C24B H24H 0.9800 . ?
C24B H24I 0.9800 . ?
C25B H25G 0.9800 . ?
C25B H25H 0.9800 . ?
C25B H25I 0.9800 . ?
C26A C28A 1.523(5) . ?
C26A C27A 1.528(5) . ?
C26A H26A 1.0000 . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C29A C30A 1.401(5) . ?
C29A C32A 1.504(5) . ?
C30A C31A 1.369(5) . ?
C30A H30A 0.9500 . ?
C31A C35A 1.503(5) . ?
C32A C33A 1.516(5) . ?
C32A C34A 1.527(6) . ?
C32A H32A 1.0000 . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 0.9800 . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?
C35A C36A 1.540(5) . ?
C35A C37A 1.541(5) . ?
C35A H35A 1.0000 . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?
C37A H37D 0.9800 . ?
C37A H37E 0.9800 . ?
C37A H37F 0.9800 . ?
F1A C38A 1.306(6) . ?
F1A C38B 1.58(3) . ?
F3A C38A 1.350(6) . ?
F3A C38B 1.36(2) . ?
O1A S1B 1.434(7) . ?
O1A S1A 1.470(3) . ?
O2A S1A 1.416(3) . ?
O2A S1B 1.442(7) . ?
S1A O3A 1.427(3) . ?
S1A C38A 1.819(5) . ?
C38A F2A 1.331(7) . ?
S1B O3B 1.415(8) . ?
S1B C38B 1.816(11) . ?
C38B F2B 1.325(12) . ?
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
C26 H26 O3B^b 1.00 2.43 3.163(16) 129.2 1_655 yes
C35 H35 O2A 1.00 2.38 3.325(4) 158.3 1_655 yes
C23A^a H23A^a S1A^a 1.00 2.92 3.855(11) 155.6 . 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
O2 S1 O1 Fe1 -146.1(2) . . . . ?
O3 S1 O1 Fe1 -9.1(3) . . . . ?
C38 S1 O1 Fe1 103.1(2) . . . . ?
C20 N1 N2 C22 0.1(3) . . . . ?
Fe1 N1 N2 C22 161.13(19) . . . . ?
C20 N1 N2 C19 164.1(2) . . . . ?
Fe1 N1 N2 C19 -34.8(3) . . . . ?
C29 N3 N4 C31 -3.4(3) . . . . ?
Fe1 N3 N4 C31 145.7(2) . . . . ?
C29 N3 N4 C19 176.3(3) . . . . ?
Fe1 N3 N4 C19 -34.5(3) . . . . ?
C5 C1 C2 C3 2.2(4) . . . . ?
C6 C1 C2 C3 -171.6(3) . . . . ?
Fe1 C1 C2 C3 -61.6(2) . . . . ?
C5 C1 C2 Fe1 63.8(2) . . . . ?
C6 C1 C2 Fe1 -110.0(3) . . . . ?
C1 C2 C3 C4 -1.4(4) . . . . ?
Fe1 C2 C3 C4 -60.6(2) . . . . ?
C1 C2 C3 Fe1 59.2(2) . . . . ?
C2 C3 C4 C5 0.1(4) . . . . ?
Fe1 C3 C4 C5 -63.4(2) . . . . ?
C2 C3 C4 Fe1 63.5(2) . . . . ?
C3 C4 C5 C1 1.3(4) . . . . ?
Fe1 C4 C5 C1 -66.2(2) . . . . ?
C3 C4 C5 Fe1 67.5(2) . . . . ?
C2 C1 C5 C4 -2.1(3) . . . . ?
C6 C1 C5 C4 171.6(3) . . . . ?
Fe1 C1 C5 C4 66.2(2) . . . . ?
C2 C1 C5 Fe1 -68.3(2) . . . . ?
C6 C1 C5 Fe1 105.4(3) . . . . ?
C2 C1 C6 C7 -167.3(3) . . . . ?
C5 C1 C6 C7 20.2(4) . . . . ?
Fe1 C1 C6 C7 102.2(2) . . . . ?
C2 C1 C6 C13 -52.0(4) . . . . ?
C5 C1 C6 C13 135.5(3) . . . . ?
Fe1 C1 C6 C13 -142.5(2) . . . . ?
C2 C1 C6 C19 67.8(4) . . . . ?
C5 C1 C6 C19 -104.8(3) . . . . ?
Fe1 C1 C6 C19 -22.8(3) . . . . ?
C1 C6 C7 C12 -139.7(3) . . . . ?
C13 C6 C7 C12 99.7(3) . . . . ?
C19 C6 C7 C12 -15.9(4) . . . . ?
C1 C6 C7 C8 47.1(4) . . . . ?
C13 C6 C7 C8 -73.5(3) . . . . ?
C19 C6 C7 C8 170.9(3) . . . . ?
C12 C7 C8 C9 2.6(5) . . . . ?
C6 C7 C8 C9 176.3(3) . . . . ?
C7 C8 C9 C10 -0.3(5) . . . . ?
C8 C9 C10 C11 -1.9(5) . . . . ?
C9 C10 C11 C12 1.5(5) . . . . ?
C10 C11 C12 C7 0.9(5) . . . . ?
C8 C7 C12 C11 -2.9(5) . . . . ?
C6 C7 C12 C11 -176.2(3) . . . . ?
C1 C6 C13 C18 175.9(3) . . . . ?
C7 C6 C13 C18 -64.2(3) . . . . ?
C19 C6 C13 C18 54.7(4) . . . . ?
C1 C6 C13 C14 -11.7(4) . . . . ?
C7 C6 C13 C14 108.2(3) . . . . ?
C19 C6 C13 C14 -132.9(3) . . . . ?
C18 C13 C14 C15 -1.3(4) . . . . ?
C6 C13 C14 C15 -173.8(3) . . . . ?
C13 C14 C15 C16 -0.9(5) . . . . ?
C14 C15 C16 C17 1.7(5) . . . . ?
C15 C16 C17 C18 -0.3(5) . . . . ?
C16 C17 C18 C13 -2.0(5) . . . . ?
C14 C13 C18 C17 2.8(5) . . . . ?
C6 C13 C18 C17 175.5(3) . . . . ?
C31 N4 C19 N2 -97.2(3) . . . . ?
N3 N4 C19 N2 83.1(3) . . . . ?
C31 N4 C19 C6 135.8(3) . . . . ?
N3 N4 C19 C6 -43.9(4) . . . . ?
C22 N2 C19 N4 123.4(3) . . . . ?
N1 N2 C19 N4 -37.2(3) . . . . ?
C22 N2 C19 C6 -109.7(3) . . . . ?
N1 N2 C19 C6 89.8(3) . . . . ?
C1 C6 C19 N4 76.0(3) . . . . ?
C7 C6 C19 N4 -48.4(3) . . . . ?
C13 C6 C19 N4 -161.6(2) . . . . ?
C1 C6 C19 N2 -47.2(3) . . . . ?
C7 C6 C19 N2 -171.6(2) . . . . ?
C13 C6 C19 N2 75.2(3) . . . . ?
N2 N1 C20 C21 0.3(3) . . . . ?
Fe1 N1 C20 C21 -154.5(2) . . . . ?
N2 N1 C20 C23 -177.5(3) . . . . ?
Fe1 N1 C20 C23 27.7(4) . . . . ?
N1 C20 C21 C22 -0.6(4) . . . . ?
C23 C20 C21 C22 177.0(3) . . . . ?
N1 N2 C22 C21 -0.4(3) . . . . ?
C19 N2 C22 C21 -161.9(3) . . . . ?
N1 N2 C22 C26 -177.9(3) . . . . ?
C19 N2 C22 C26 20.6(5) . . . . ?
C20 C21 C22 N2 0.6(3) . . . . ?
C20 C21 C22 C26 178.0(3) . . . . ?
N1 C20 C23 C24 -94.5(3) . . . . ?
C21 C20 C23 C24 88.2(4) . . . . ?
N1 C20 C23 C25 141.2(3) . . . . ?
C21 C20 C23 C25 -36.1(4) . . . . ?
N2 C22 C26 C28 -139.7(3) . . . . ?
C21 C22 C26 C28 43.3(5) . . . . ?
N2 C22 C26 C27 98.0(4) . . . . ?
C21 C22 C26 C27 -78.9(4) . . . . ?
N4 N3 C29 C30 2.3(3) . . . . ?
Fe1 N3 C29 C30 -138.4(2) . . . . ?
N4 N3 C29 C32 -175.9(3) . . . . ?
Fe1 N3 C29 C32 43.5(4) . . . . ?
N3 C29 C30 C31 -0.4(4) . . . . ?
C32 C29 C30 C31 177.6(3) . . . . ?
N3 N4 C31 C30 3.1(3) . . . . ?
C19 N4 C31 C30 -176.6(3) . . . . ?
N3 N4 C31 C35 -173.9(3) . . . . ?
C19 N4 C31 C35 6.4(5) . . . . ?
C29 C30 C31 N4 -1.6(3) . . . . ?
C29 C30 C31 C35 175.2(3) . . . . ?
N3 C29 C32 C33 -126.3(4) . . . . ?
C30 C29 C32 C33 55.9(5) . . . . ?
N3 C29 C32 C34 110.3(4) . . . . ?
C30 C29 C32 C34 -67.5(5) . . . . ?
N4 C31 C35 C37 82.5(4) . . . . ?
C30 C31 C35 C37 -93.8(4) . . . . ?
N4 C31 C35 C36 -156.3(4) . . . . ?
C30 C31 C35 C36 27.4(5) . . . . ?
O2 S1 C38 F1 -165.1(4) . . . . ?
O3 S1 C38 F1 70.8(4) . . . . ?
O1 S1 C38 F1 -48.0(4) . . . . ?
O2 S1 C38 F2' -71.2(6) . . . . ?
O3 S1 C38 F2' 164.7(6) . . . . ?
O1 S1 C38 F2' 45.9(6) . . . . ?
O2 S1 C38 F3 65.2(3) . . . . ?
O3 S1 C38 F3 -58.9(3) . . . . ?
O1 S1 C38 F3 -177.8(3) . . . . ?
O2 S1 C38 F2 -48.4(3) . . . . ?
O3 S1 C38 F2 -172.5(3) . . . . ?
O1 S1 C38 F2 68.7(3) . . . . ?
O2 S1 C38 F1' 168.0(5) . . . . ?
O3 S1 C38 F1' 43.9(5) . . . . ?
O1 S1 C38 F1' -74.9(5) . . . . ?
C20A N1A N2A C22A 2.6(4) . . . . ?
Fe1A N1A N2A C22A -150.1(2) . . . . ?
C20A N1A N2A C19A -175.0(3) . . . . ?
Fe1A N1A N2A C19A 32.3(3) . . . . ?
C29A N3A N4A C31A -0.8(3) . . . . ?
Fe1A N3A N4A C31A -162.9(2) . . . . ?
C29A N3A N4A C19A -166.3(3) . . . . ?
Fe1A N3A N4A C19A 31.6(3) . . . . ?
C5A C1A C2A C3A 1.6(4) . . . . ?
C6A C1A C2A C3A -172.5(3) . . . . ?
Fe1A C1A C2A C3A -66.7(2) . . . . ?
C5A C1A C2A Fe1A 68.3(2) . . . . ?
C6A C1A C2A Fe1A -105.8(3) . . . . ?
C1A C2A C3A C4A -1.2(4) . . . . ?
Fe1A C2A C3A C4A -67.0(3) . . . . ?
C1A C2A C3A Fe1A 65.8(2) . . . . ?
C2A C3A C4A C5A 0.3(4) . . . . ?
Fe1A C3A C4A C5A -62.5(2) . . . . ?
C2A C3A C4A Fe1A 62.7(2) . . . . ?
C3A C4A C5A C1A 0.8(4) . . . . ?
Fe1A C4A C5A C1A -59.7(2) . . . . ?
C3A C4A C5A Fe1A 60.4(2) . . . . ?
C2A C1A C5A C4A -1.4(4) . . . . ?
C6A C1A C5A C4A 172.6(3) . . . . ?
Fe1A C1A C5A C4A 62.7(2) . . . . ?
C2A C1A C5A Fe1A -64.1(2) . . . . ?
C6A C1A C5A Fe1A 109.9(3) . . . . ?
C5A C1A C6A C13A 165.6(3) . . . . ?
C2A C1A C6A C13A -21.5(4) . . . . ?
Fe1A C1A C6A C13A -103.8(2) . . . . ?
C5A C1A C6A C7A 50.1(4) . . . . ?
C2A C1A C6A C7A -137.0(3) . . . . ?
Fe1A C1A C6A C7A 140.7(2) . . . . ?
C5A C1A C6A C19A -69.3(4) . . . . ?
C2A C1A C6A C19A 103.6(3) . . . . ?
Fe1A C1A C6A C19A 21.3(3) . . . . ?
C1A C6A C7A C12A -179.1(3) . . . . ?
C13A C6A C7A C12A 62.6(3) . . . . ?
C19A C6A C7A C12A -57.4(3) . . . . ?
C1A C6A C7A C8A 7.2(4) . . . . ?
C13A C6A C7A C8A -111.1(3) . . . . ?
C19A C6A C7A C8A 128.9(3) . . . . ?
C12A C7A C8A C9A 1.9(5) . . . . ?
C6A C7A C8A C9A 175.6(3) . . . . ?
C7A C8A C9A C10A -0.8(5) . . . . ?
C8A C9A C10A C11A -0.7(5) . . . . ?
C9A C10A C11A C12A 0.9(6) . . . . ?
C10A C11A C12A C7A 0.3(6) . . . . ?
C8A C7A C12A C11A -1.7(5) . . . . ?
C6A C7A C12A C11A -175.7(3) . . . . ?
C1A C6A C13A C18A 128.3(3) . . . . ?
C7A C6A C13A C18A -110.9(3) . . . . ?
C19A C6A C13A C18A 4.7(4) . . . . ?
C1A C6A C13A C14A -54.3(3) . . . . ?
C7A C6A C13A C14A 66.5(3) . . . . ?
C19A C6A C13A C14A -177.9(3) . . . . ?
C18A C13A C14A C15A -2.3(5) . . . . ?
C6A C13A C14A C15A -180.0(3) . . . . ?
C13A C14A C15A C16A 0.5(5) . . . . ?
C14A C15A C16A C17A 1.0(6) . . . . ?
C15A C16A C17A C18A -0.7(6) . . . . ?
C16A C17A C18A C13A -1.1(5) . . . . ?
C14A C13A C18A C17A 2.6(5) . . . . ?
C6A C13A C18A C17A 180.0(3) . . . . ?
N1A N2A C19A N4A -82.5(3) . . . . ?
C22A N2A C19A N4A 100.3(3) . . . . ?
N1A N2A C19A C6A 44.1(4) . . . . ?
C22A N2A C19A C6A -133.1(3) . . . . ?
C31A N4A C19A N2A -122.9(3) . . . . ?
N3A N4A C19A N2A 39.3(3) . . . . ?
C31A N4A C19A C6A 109.3(3) . . . . ?
N3A N4A C19A C6A -88.5(3) . . . . ?
C1A C6A C19A N2A -74.0(3) . . . . ?
C13A C6A C19A N2A 48.7(3) . . . . ?
C7A C6A C19A N2A 162.9(2) . . . . ?
C1A C6A C19A N4A 49.5(3) . . . . ?
C13A C6A C19A N4A 172.3(2) . . . . ?
C7A C6A C19A N4A -73.6(3) . . . . ?
N2A N1A C20A C21A -1.7(4) . . . . ?
Fe1A N1A C20A C21A 142.9(3) . . . . ?
N2A N1A C20A C23A -170.1(7) . . . . ?
Fe1A N1A C20A C23A -25.6(9) . . . . ?
N2A N1A C20A C23B 165.2(4) . . . . ?
Fe1A N1A C20A C23B -50.3(6) . . . . ?
N1A C20A C21A C22A 0.1(5) . . . . ?
C23A C20A C21A C22A 169.2(6) . . . . ?
C23B C20A C21A C22A -164.0(5) . . . . ?
N1A N2A C22A C21A -2.6(4) . . . . ?
C19A N2A C22A C21A 174.8(3) . . . . ?
N1A N2A C22A C26A 174.9(3) . . . . ?
C19A N2A C22A C26A -7.7(5) . . . . ?
C20A C21A C22A N2A 1.4(4) . . . . ?
C20A C21A C22A C26A -175.8(4) . . . . ?
N1A C20A C23A C24A -72.1(9) . . . . ?
C21A C20A C23A C24A 120.7(7) . . . . ?
N1A C20A C23A C25A 168.9(7) . . . . ?
C21A C20A C23A C25A 1.7(12) . . . . ?
N1A C20A C23B C25B 151.0(6) . . . . ?
C21A C20A C23B C25B -45.6(9) . . . . ?
N1A C20A C23B C24B -89.2(7) . . . . ?
C21A C20A C23B C24B 74.2(9) . . . . ?
N2A C22A C26A C28A -75.5(4) . . . . ?
C21A C22A C26A C28A 101.3(4) . . . . ?
N2A C22A C26A C27A 163.1(3) . . . . ?
C21A C22A C26A C27A -20.1(5) . . . . ?
N4A N3A C29A C30A 0.3(3) . . . . ?
Fe1A N3A C29A C30A 156.4(2) . . . . ?
N4A N3A C29A C32A -178.7(3) . . . . ?
Fe1A N3A C29A C32A -22.6(5) . . . . ?
N3A C29A C30A C31A 0.3(4) . . . . ?
C32A C29A C30A C31A 179.2(3) . . . . ?
N3A N4A C31A C30A 1.0(3) . . . . ?
C19A N4A C31A C30A 164.0(3) . . . . ?
N3A N4A C31A C35A 179.0(3) . . . . ?
C19A N4A C31A C35A -17.9(5) . . . . ?
C29A C30A C31A N4A -0.8(4) . . . . ?
C29A C30A C31A C35A -178.7(3) . . . . ?
N3A C29A C32A C33A -155.8(3) . . . . ?
C30A C29A C32A C33A 25.3(5) . . . . ?
N3A C29A C32A C34A 80.5(4) . . . . ?
C30A C29A C32A C34A -98.3(4) . . . . ?
N4A C31A C35A C36A -102.3(4) . . . . ?
C30A C31A C35A C36A 75.3(4) . . . . ?
N4A C31A C35A C37A 137.3(3) . . . . ?
C30A C31A C35A C37A -45.1(5) . . . . ?
Fe1A O1A S1A O2A -147.4(2) . . . . ?
Fe1A O1A S1A O3A -11.0(3) . . . . ?
Fe1A O1A S1A C38A 100.0(3) . . . . ?
O2A S1A C38A F1A -177.3(4) . . . . ?
O3A S1A C38A F1A 60.3(5) . . . . ?
O1A S1A C38A F1A -58.5(4) . . . . ?
O2A S1A C38A F2A -55.4(4) . . . . ?
O3A S1A C38A F2A -177.8(4) . . . . ?
O1A S1A C38A F2A 63.4(4) . . . . ?
O2A S1A C38A F3A 63.4(4) . . . . ?
O3A S1A C38A F3A -59.1(4) . . . . ?
O1A S1A C38A F3A -177.9(3) . . . . ?
Fe1A O1A S1B O3B 131.8(13) . . . . ?
Fe1A O1A S1B O2A -124.9(6) . . . . ?
Fe1A O1A S1B C38B -6.1(15) . . . . ?
O3B S1B C38B F2B 169(2) . . . . ?
O1A S1B C38B F2B -52(3) . . . . ?
O2A S1B C38B F2B 73(2) . . . . ?
O3B S1B C38B F3A 23(2) . . . . ?
O1A S1B C38B F3A 161.7(13) . . . . ?
O2A S1B C38B F3A -74.0(17) . . . . ?
O3B S1B C38B F1A -71.3(17) . . . . ?
O1A S1B C38B F1A 67.7(11) . . . . ?
O2A S1B C38B F1A -168.1(8) . . . . ?
