#------------------------------------------------------------------------------
#$Date: 2025-03-04 07:09:04 +0200 (Tue, 04 Mar 2025) $
#$Revision: 297960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/82/7718222.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_7718222
loop_
_publ_author_name
'Feil, Christoph M.'
'Goerigk, Florian'
'Stöckl, Yannick'
'Nieger, Martin'
'Gudat, Dietrich'
_publ_section_title
;
 Diverse reactivity of a cationic N-heterocyclic phosphenium complex
 towards anionic substrates - substitution vs. reduction.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1806
_journal_page_last               1814
_journal_paper_doi               10.1039/d4dt03352c
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C30 H36 Fe N2 O4 P, C F3 O3 S'
_chemical_formula_sum            'C31 H36 F3 Fe N2 O7 P S'
_chemical_formula_weight         724.50
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/4
_audit_update_record
;
2024-10-30 deposited with the CCDC.	2025-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.392(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6034(4)
_cell_length_b                   14.1577(5)
_cell_length_c                   24.0619(8)
_cell_measurement_reflns_used    6413
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      28.293
_cell_measurement_theta_min      1.674
_cell_volume                     3573.5(2)
_computing_cell_refinement       'Bruker ApexII Software Suite, 2008'
_computing_data_collection       'Bruker ApexII Software Suite, 2008'
_computing_data_reduction        'Bruker ApexII Software Suite, 2008'
_computing_molecular_graphics    'SHELXS plus XP (Sheldrick, 1991)'
_computing_publication_material  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-2016/4 (Sheldrick, 2016)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Kappa ApexII Duo'
_diffrn_measurement_method       'Omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            35481
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.293
_diffrn_reflns_theta_min         1.674
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.586
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7003
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BLESSING 1995'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_description       prism
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.216
_exptl_crystal_size_mid          0.137
_exptl_crystal_size_min          0.105
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         8839
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0393P)²+1.1031P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0909
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6413
_reflns_number_total             8839
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03352c3.cif
_cod_data_source_block           gud518
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7718222
_shelx_shelxl_version_number     2016/4
_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   0.884
_shelx_estimated_absorpt_t_max   0.941
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 0.73399(3) 0.73589(2) 0.52167(2) 0.01647(8) Uani 1 1 d . . . . .
C1 C 0.8536(2) 0.72107(13) 0.47498(8) 0.0216(4) Uani 1 1 d . . . . .
O1 O 0.92928(15) 0.71369(11) 0.44656(6) 0.0329(4) Uani 1 1 d . . . . .
C2 C 0.7098(2) 0.60835(15) 0.51810(8) 0.0251(5) Uani 1 1 d . . . . .
O2 O 0.69253(17) 0.52976(11) 0.51221(6) 0.0405(4) Uani 1 1 d . . . . .
C3 C 0.74861(19) 0.86222(14) 0.50922(8) 0.0212(4) Uani 1 1 d . . . . .
O3 O 0.75678(15) 0.93953(10) 0.49832(6) 0.0314(4) Uani 1 1 d . . . . .
C4 C 0.5646(2) 0.74820(15) 0.49575(9) 0.0282(5) Uani 1 1 d . . . . .
O4 O 0.45987(16) 0.75574(12) 0.47858(7) 0.0465(4) Uani 1 1 d . . . . .
P1 P 0.79508(4) 0.74292(3) 0.60742(2) 0.01313(10) Uani 1 1 d . . . . .
N1 N 0.83759(14) 0.83055(10) 0.65186(6) 0.0130(3) Uani 1 1 d . . . . .
N2 N 0.81325(14) 0.66591(10) 0.65959(6) 0.0131(3) Uani 1 1 d . . . . .
C5 C 0.86490(17) 0.80079(13) 0.70733(7) 0.0156(4) Uani 1 1 d . . . . .
H5 H 0.890115 0.841768 0.738216 0.019 Uiso 1 1 calc R U . . .
C6 C 0.85129(17) 0.70710(13) 0.71187(7) 0.0158(4) Uani 1 1 d . . . . .
H6 H 0.865718 0.673232 0.746294 0.019 Uiso 1 1 calc R U . . .
C7 C 0.84478(18) 0.92876(12) 0.63541(7) 0.0151(4) Uani 1 1 d . . . . .
C8 C 0.96311(18) 0.96392(13) 0.62584(8) 0.0186(4) Uani 1 1 d . . . . .
C9 C 0.9673(2) 1.05881(13) 0.61058(9) 0.0267(5) Uani 1 1 d . . . . .
H9 H 1.045551 1.085671 0.603508 0.032 Uiso 1 1 calc R U . . .
C10 C 0.8587(2) 1.11425(14) 0.60562(9) 0.0312(5) Uani 1 1 d . . . . .
H10 H 0.863420 1.178805 0.595354 0.037 Uiso 1 1 calc R U . . .
C11 C 0.7436(2) 1.07714(14) 0.61537(9) 0.0277(5) Uani 1 1 d . . . . .
H11 H 0.670395 1.116598 0.611871 0.033 Uiso 1 1 calc R U . . .
C12 C 0.73307(18) 0.98230(13) 0.63034(8) 0.0187(4) Uani 1 1 d . . . . .
C13 C 0.78891(17) 0.56545(12) 0.65254(7) 0.0139(4) Uani 1 1 d . . . . .
C14 C 0.66596(18) 0.53261(13) 0.65586(8) 0.0181(4) Uani 1 1 d . . . . .
C15 C 0.6448(2) 0.43611(13) 0.64823(9) 0.0242(4) Uani 1 1 d . . . . .
H15 H 0.562200 0.411034 0.649695 0.029 Uiso 1 1 calc R U . . .
C16 C 0.7423(2) 0.37638(14) 0.63855(9) 0.0276(5) Uani 1 1 d . . . . .
H16 H 0.725918 0.310748 0.633414 0.033 Uiso 1 1 calc R U . . .
C17 C 0.8631(2) 0.41087(13) 0.63626(9) 0.0255(5) Uani 1 1 d . . . . .
H17 H 0.928939 0.368437 0.629862 0.031 Uiso 1 1 calc R U . . .
C18 C 0.89040(18) 0.50673(13) 0.64314(8) 0.0177(4) Uani 1 1 d . . . . .
C19 C 1.08176(18) 0.90277(13) 0.63129(8) 0.0212(4) Uani 1 1 d . . . . .
H19 H 1.065058 0.845035 0.653022 0.025 Uiso 1 1 calc R U . . .
C20 C 1.19846(19) 0.95239(15) 0.66333(9) 0.0306(5) Uani 1 1 d . . . . .
H20A H 1.272490 0.910354 0.665780 0.046 Uiso 1 1 calc R U . . .
H20B H 1.215673 1.010350 0.643467 0.046 Uiso 1 1 calc R U . . .
H20C H 1.181963 0.968260 0.701250 0.046 Uiso 1 1 calc R U . . .
C21 C 1.1086(2) 0.87057(16) 0.57320(9) 0.0341(5) Uani 1 1 d . . . . .
H21A H 1.185391 0.831209 0.577535 0.051 Uiso 1 1 calc R U . . .
H21B H 1.035925 0.833923 0.554691 0.051 Uiso 1 1 calc R U . . .
H21C H 1.121435 0.926014 0.550305 0.051 Uiso 1 1 calc R U . . .
C22 C 0.60593(18) 0.94158(14) 0.64009(8) 0.0222(4) Uani 1 1 d . . . . .
H22 H 0.615254 0.871335 0.642216 0.027 Uiso 1 1 calc R U . . .
C23 C 0.5706(2) 0.97543(17) 0.69600(9) 0.0332(5) Uani 1 1 d . . . . .
H23A H 0.488244 0.948319 0.701447 0.050 Uiso 1 1 calc R U . . .
H23B H 0.636205 0.955211 0.726655 0.050 Uiso 1 1 calc R U . . .
H23C H 0.564625 1.044508 0.695801 0.050 Uiso 1 1 calc R U . . .
C24 C 0.4997(2) 0.96411(18) 0.59181(9) 0.0352(5) Uani 1 1 d . . . . .
H24A H 0.419412 0.936602 0.599761 0.053 Uiso 1 1 calc R U . . .
H24B H 0.490253 1.032745 0.587900 0.053 Uiso 1 1 calc R U . . .
H24C H 0.521327 0.937415 0.556826 0.053 Uiso 1 1 calc R U . . .
C25 C 0.55840(19) 0.59619(14) 0.66830(8) 0.0230(4) Uani 1 1 d . . . . .
H25 H 0.591403 0.662407 0.671852 0.028 Uiso 1 1 calc R U . . .
C26 C 0.5150(2) 0.56880(18) 0.72390(10) 0.0400(6) Uani 1 1 d . . . . .
H26A H 0.445616 0.610608 0.731184 0.060 Uiso 1 1 calc R U . . .
H26B H 0.484926 0.503271 0.721833 0.060 Uiso 1 1 calc R U . . .
H26C H 0.586711 0.574940 0.754383 0.060 Uiso 1 1 calc R U . . .
C27 C 0.4456(2) 0.59391(17) 0.62081(10) 0.0380(6) Uani 1 1 d . . . . .
H27A H 0.378074 0.635635 0.630189 0.057 Uiso 1 1 calc R U . . .
H27B H 0.473587 0.615397 0.585856 0.057 Uiso 1 1 calc R U . . .
H27C H 0.412968 0.529228 0.615935 0.057 Uiso 1 1 calc R U . . .
C28 C 1.02395(18) 0.54413(13) 0.64034(8) 0.0211(4) Uani 1 1 d . . . . .
H28 H 1.029348 0.609670 0.655999 0.025 Uiso 1 1 calc R U . . .
C29 C 1.1263(2) 0.48443(15) 0.67535(9) 0.0291(5) Uani 1 1 d . . . . .
H29A H 1.210629 0.510674 0.672473 0.044 Uiso 1 1 calc R U . . .
H29B H 1.112350 0.484967 0.714721 0.044 Uiso 1 1 calc R U . . .
H29C H 1.121574 0.419363 0.661303 0.044 Uiso 1 1 calc R U . . .
C30 C 1.0498(2) 0.54922(17) 0.57943(9) 0.0352(5) Uani 1 1 d . . . . .
H30A H 1.136093 0.573418 0.578625 0.053 Uiso 1 1 calc R U . . .
H30B H 1.042119 0.485957 0.562742 0.053 Uiso 1 1 calc R U . . .
H30C H 0.987687 0.591530 0.557942 0.053 Uiso 1 1 calc R U . . .
S1 S 0.62351(5) 0.75921(3) 0.35361(2) 0.01781(11) Uani 1 1 d . . . . .
O5 O 0.49161(14) 0.77200(10) 0.32981(6) 0.0273(3) Uani 1 1 d . . . . .
O6 O 0.65497(13) 0.66642(9) 0.37572(6) 0.0236(3) Uani 1 1 d . . . . .
O7 O 0.67852(15) 0.83620(9) 0.38788(5) 0.0285(3) Uani 1 1 d . . . . .
C31 C 0.7075(2) 0.76590(15) 0.29250(9) 0.0268(5) Uani 1 1 d . . . . .
F1 F 0.67997(14) 0.84533(9) 0.26372(5) 0.0422(3) Uani 1 1 d . . . . .
F2 F 0.67649(14) 0.69395(10) 0.25774(5) 0.0428(4) Uani 1 1 d . . . . .
F3 F 0.83337(12) 0.76312(9) 0.30768(6) 0.0401(3) Uani 1 1 d . . . . .
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'
P P 0.1023 0.0942 '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
C3 FE1 C4 87.32(9) . . ?
C3 FE1 C1 85.89(8) . . ?
C4 FE1 C1 122.63(9) . . ?
C3 FE1 C2 167.91(9) . . ?
C4 FE1 C2 87.34(9) . . ?
C1 FE1 C2 87.88(9) . . ?
C3 FE1 P1 95.44(6) . . ?
C4 FE1 P1 119.04(7) . . ?
C1 FE1 P1 118.30(6) . . ?
C2 FE1 P1 96.64(6) . . ?
O1 C1 FE1 178.37(19) . . ?
O2 C2 FE1 175.51(18) . . ?
O3 C3 FE1 176.09(17) . . ?
O4 C4 FE1 178.6(2) . . ?
N2 P1 N1 90.76(7) . . ?
N2 P1 FE1 135.18(6) . . ?
N1 P1 FE1 133.98(6) . . ?
C5 N1 C7 122.75(14) . . ?
C5 N1 P1 113.07(11) . . ?
C7 N1 P1 124.18(12) . . ?
C6 N2 C13 122.66(14) . . ?
C6 N2 P1 113.35(12) . . ?
C13 N2 P1 123.97(12) . . ?
C6 C5 N1 111.63(16) . . ?
C6 C5 H5 124.2 . . ?
N1 C5 H5 124.2 . . ?
C5 C6 N2 111.19(16) . . ?
C5 C6 H6 124.4 . . ?
N2 C6 H6 124.4 . . ?
C12 C7 C8 124.18(16) . . ?
C12 C7 N1 117.80(16) . . ?
C8 C7 N1 118.02(16) . . ?
C9 C8 C7 116.73(18) . . ?
C9 C8 C19 120.95(17) . . ?
C7 C8 C19 122.33(16) . . ?
C10 C9 C8 120.67(19) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C11 C10 C9 120.99(18) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C11 C12 121.00(19) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C11 C12 C7 116.42(18) . . ?
C11 C12 C22 120.74(17) . . ?
C7 C12 C22 122.83(16) . . ?
C14 C13 C18 123.75(16) . . ?
C14 C13 N2 118.10(16) . . ?
C18 C13 N2 118.15(16) . . ?
C15 C14 C13 116.94(17) . . ?
C15 C14 C25 119.79(17) . . ?
C13 C14 C25 123.27(16) . . ?
C16 C15 C14 120.82(19) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C17 C16 C15 120.83(18) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C16 C17 C18 121.19(18) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C17 C18 C13 116.46(17) . . ?
C17 C18 C28 120.79(17) . . ?
C13 C18 C28 122.75(16) . . ?
C8 C19 C20 112.39(16) . . ?
C8 C19 C21 110.62(17) . . ?
C20 C19 C21 110.58(17) . . ?
C8 C19 H19 107.7 . . ?
C20 C19 H19 107.7 . . ?
C21 C19 H19 107.7 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C12 C22 C23 110.83(16) . . ?
C12 C22 C24 112.10(17) . . ?
C23 C22 C24 110.85(17) . . ?
C12 C22 H22 107.6 . . ?
C23 C22 H22 107.6 . . ?
C24 C22 H22 107.6 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C14 C25 C26 110.70(17) . . ?
C14 C25 C27 111.63(17) . . ?
C26 C25 C27 110.29(18) . . ?
C14 C25 H25 108.0 . . ?
C26 C25 H25 108.0 . . ?
C27 C25 H25 108.0 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C18 C28 C29 111.94(16) . . ?
C18 C28 C30 110.87(17) . . ?
C29 C28 C30 109.98(17) . . ?
C18 C28 H28 108.0 . . ?
C29 C28 H28 108.0 . . ?
C30 C28 H28 108.0 . . ?
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 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O6 S1 O7 115.31(8) . . ?
O6 S1 O5 114.85(8) . . ?
O7 S1 O5 114.89(9) . . ?
O6 S1 C31 103.35(9) . . ?
O7 S1 C31 102.56(9) . . ?
O5 S1 C31 103.41(9) . . ?
F1 C31 F2 107.76(17) . . ?
F1 C31 F3 107.62(17) . . ?
F2 C31 F3 107.22(17) . . ?
F1 C31 S1 111.50(14) . . ?
F2 C31 S1 111.19(14) . . ?
F3 C31 S1 111.34(14) . . ?
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 C3 1.824(2) . ?
FE1 C4 1.822(2) . ?
FE1 C1 1.825(2) . ?
FE1 C2 1.824(2) . ?
FE1 P1 2.0729(5) . ?
C1 O1 1.133(2) . ?
C2 O2 1.133(2) . ?
C3 O3 1.132(2) . ?
C4 O4 1.132(3) . ?
P1 N2 1.6526(15) . ?
P1 N1 1.6568(15) . ?
N1 C5 1.389(2) . ?
N1 C7 1.451(2) . ?
N2 C6 1.392(2) . ?
N2 C13 1.451(2) . ?
C5 C6 1.340(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.397(3) . ?
C7 C8 1.400(3) . ?
C8 C9 1.395(3) . ?
C8 C19 1.517(3) . ?
C9 C10 1.385(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.380(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.399(3) . ?
C11 H11 0.9500 . ?
C12 C22 1.516(3) . ?
C13 C14 1.397(3) . ?
C13 C18 1.404(2) . ?
C14 C15 1.392(3) . ?
C14 C25 1.517(3) . ?
C15 C16 1.382(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.380(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.393(3) . ?
C17 H17 0.9500 . ?
C18 C28 1.522(3) . ?
C19 C20 1.530(3) . ?
C19 C21 1.536(3) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.525(3) . ?
C22 C24 1.529(3) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.527(3) . ?
C25 C27 1.529(3) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.528(3) . ?
C28 C30 1.532(3) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
S1 O6 1.4382(13) . ?
S1 O7 1.4381(14) . ?
S1 O5 1.4433(15) . ?
S1 C31 1.829(2) . ?
C31 F1 1.330(2) . ?
C31 F2 1.329(2) . ?
C31 F3 1.332(2) . ?
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
N2 P1 N1 C5 -0.56(13) . . . . ?
FE1 P1 N1 C5 176.37(9) . . . . ?
N2 P1 N1 C7 -179.94(14) . . . . ?
FE1 P1 N1 C7 -3.00(18) . . . . ?
N1 P1 N2 C6 0.49(13) . . . . ?
FE1 P1 N2 C6 -176.38(9) . . . . ?
N1 P1 N2 C13 178.85(14) . . . . ?
FE1 P1 N2 C13 1.98(18) . . . . ?
C7 N1 C5 C6 179.88(16) . . . . ?
P1 N1 C5 C6 0.5(2) . . . . ?
N1 C5 C6 N2 -0.1(2) . . . . ?
C13 N2 C6 C5 -178.68(16) . . . . ?
P1 N2 C6 C5 -0.3(2) . . . . ?
C5 N1 C7 C12 -94.0(2) . . . . ?
P1 N1 C7 C12 85.34(19) . . . . ?
C5 N1 C7 C8 85.8(2) . . . . ?
P1 N1 C7 C8 -94.89(19) . . . . ?
C12 C7 C8 C9 0.3(3) . . . . ?
N1 C7 C8 C9 -179.44(17) . . . . ?
C12 C7 C8 C19 -179.35(17) . . . . ?
N1 C7 C8 C19 0.9(3) . . . . ?
C7 C8 C9 C10 0.3(3) . . . . ?
C19 C8 C9 C10 179.94(19) . . . . ?
C8 C9 C10 C11 -0.3(3) . . . . ?
C9 C10 C11 C12 -0.3(3) . . . . ?
C10 C11 C12 C7 0.8(3) . . . . ?
C10 C11 C12 C22 -179.03(19) . . . . ?
C8 C7 C12 C11 -0.8(3) . . . . ?
N1 C7 C12 C11 178.92(16) . . . . ?
C8 C7 C12 C22 178.98(18) . . . . ?
N1 C7 C12 C22 -1.3(3) . . . . ?
C6 N2 C13 C14 88.7(2) . . . . ?
P1 N2 C13 C14 -89.49(19) . . . . ?
C6 N2 C13 C18 -90.9(2) . . . . ?
P1 N2 C13 C18 90.92(19) . . . . ?
C18 C13 C14 C15 -1.2(3) . . . . ?
N2 C13 C14 C15 179.20(16) . . . . ?
C18 C13 C14 C25 177.53(18) . . . . ?
N2 C13 C14 C25 -2.0(3) . . . . ?
C13 C14 C15 C16 0.8(3) . . . . ?
C25 C14 C15 C16 -178.03(19) . . . . ?
C14 C15 C16 C17 0.1(3) . . . . ?
C15 C16 C17 C18 -0.5(3) . . . . ?
C16 C17 C18 C13 0.1(3) . . . . ?
C16 C17 C18 C28 -179.79(18) . . . . ?
C14 C13 C18 C17 0.8(3) . . . . ?
N2 C13 C18 C17 -179.64(16) . . . . ?
C14 C13 C18 C28 -179.30(17) . . . . ?
N2 C13 C18 C28 0.3(3) . . . . ?
C9 C8 C19 C20 45.1(3) . . . . ?
C7 C8 C19 C20 -135.29(19) . . . . ?
C9 C8 C19 C21 -79.1(2) . . . . ?
C7 C8 C19 C21 100.6(2) . . . . ?
C11 C12 C22 C23 -74.3(2) . . . . ?
C7 C12 C22 C23 105.9(2) . . . . ?
C11 C12 C22 C24 50.1(2) . . . . ?
C7 C12 C22 C24 -129.67(19) . . . . ?
C15 C14 C25 C26 62.7(2) . . . . ?
C13 C14 C25 C26 -116.1(2) . . . . ?
C15 C14 C25 C27 -60.6(2) . . . . ?
C13 C14 C25 C27 120.7(2) . . . . ?
C17 C18 C28 C29 -46.7(2) . . . . ?
C13 C18 C28 C29 133.40(19) . . . . ?
C17 C18 C28 C30 76.5(2) . . . . ?
C13 C18 C28 C30 -103.4(2) . . . . ?
O6 S1 C31 F1 174.69(14) . . . . ?
O7 S1 C31 F1 -65.12(16) . . . . ?
O5 S1 C31 F1 54.64(16) . . . . ?
O6 S1 C31 F2 54.39(17) . . . . ?
O7 S1 C31 F2 174.59(14) . . . . ?
O5 S1 C31 F2 -65.65(16) . . . . ?
O6 S1 C31 F3 -65.10(15) . . . . ?
O7 S1 C31 F3 55.09(16) . . . . ?
O5 S1 C31 F3 174.85(14) . . . . ?
