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#$Date: 2025-03-04 07:09:04 +0200 (Tue, 04 Mar 2025) $
#$Revision: 297960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/82/7718221.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_7718221
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         'C29 H36 Br Fe N2 O3 P'
_chemical_formula_sum            'C29 H36 Br Fe N2 O3 P'
_chemical_formula_weight         627.33
_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                 97.918(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.4231(5)
_cell_length_b                   15.9589(7)
_cell_length_c                   18.5439(8)
_cell_measurement_reflns_used    4592
_cell_measurement_temperature    135(2)
_cell_measurement_theta_max      26.422
_cell_measurement_theta_min      1.690
_cell_volume                     3055.2(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      135(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_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     0.0468
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26328
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.422
_diffrn_reflns_theta_min         1.690
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.884
_exptl_absorpt_correction_T_max  0.9582
_exptl_absorpt_correction_T_min  0.7871
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'BLESSING 1995'
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_description       plate
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.164
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         6220
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0342
_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)+(0.0354P)²+0.9165P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0691
_refine_ls_wR_factor_ref         0.0766
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4592
_reflns_number_total             6220
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03352c3.cif
_cod_data_source_block           gud585
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7718221
_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   0.747
_shelx_estimated_absorpt_t_max   0.912
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 0.50339(4) 0.39201(2) 0.24353(2) 0.01915(10) Uani 1 1 d . . . . .
BR1 Br 0.42944(3) 0.29226(2) 0.14549(2) 0.03046(9) Uani 1 1 d . . . . .
C1 C 0.6265(3) 0.42069(15) 0.18717(13) 0.0245(6) Uani 1 1 d . . . . .
O1 O 0.7039(2) 0.43557(12) 0.15199(10) 0.0352(5) Uani 1 1 d . . . . .
C2 C 0.4035(3) 0.33100(16) 0.29614(13) 0.0278(6) Uani 1 1 d . . . . .
O2 O 0.3457(2) 0.29015(11) 0.33026(10) 0.0393(5) Uani 1 1 d . . . . .
C3 C 0.6240(3) 0.39188(16) 0.31996(14) 0.0292(6) Uani 1 1 d . . . . .
O3 O 0.6999(2) 0.39419(14) 0.37070(10) 0.0475(6) Uani 1 1 d . . . . .
P1 P 0.40118(7) 0.50180(4) 0.23735(3) 0.01739(14) Uani 1 1 d . . . . .
N1 N 0.4423(2) 0.60164(11) 0.22686(10) 0.0174(4) Uani 1 1 d . . . . .
N2 N 0.2689(2) 0.53290(11) 0.27116(10) 0.0179(4) Uani 1 1 d . . . . .
C4 C 0.3555(2) 0.65830(14) 0.25033(12) 0.0202(6) Uani 1 1 d . . . . .
H4 H 0.364929 0.717426 0.248208 0.024 Uiso 1 1 calc R U . . .
C5 C 0.2576(3) 0.62000(14) 0.27617(12) 0.0210(6) Uani 1 1 d . . . . .
H5 H 0.189399 0.648079 0.295366 0.025 Uiso 1 1 calc R U . . .
C6 C 0.5401(3) 0.62712(13) 0.18294(12) 0.0195(5) Uani 1 1 d . . . . .
C7 C 0.5000(3) 0.64056(14) 0.10850(13) 0.0232(6) Uani 1 1 d . . . . .
C8 C 0.5945(3) 0.66647(16) 0.06721(14) 0.0315(7) Uani 1 1 d . . . . .
H8 H 0.571871 0.675500 0.016411 0.038 Uiso 1 1 calc R U . . .
C9 C 0.7205(3) 0.67923(17) 0.09887(15) 0.0350(7) Uani 1 1 d . . . . .
H9 H 0.783321 0.697668 0.069832 0.042 Uiso 1 1 calc R U . . .
C10 C 0.7562(3) 0.66551(16) 0.17221(15) 0.0307(6) Uani 1 1 d . . . . .
H10 H 0.843339 0.675424 0.193128 0.037 Uiso 1 1 calc R U . . .
C11 C 0.6676(3) 0.63750(14) 0.21617(13) 0.0212(6) Uani 1 1 d . . . . .
C12 C 0.1729(2) 0.47524(14) 0.29008(13) 0.0200(5) Uani 1 1 d . . . . .
C13 C 0.1632(3) 0.46217(15) 0.36406(13) 0.0251(6) Uani 1 1 d . . . . .
C14 C 0.0700(3) 0.40574(16) 0.38047(15) 0.0312(7) Uani 1 1 d . . . . .
H14 H 0.060072 0.396135 0.429956 0.037 Uiso 1 1 calc R U . . .
C15 C -0.0080(3) 0.36358(16) 0.32682(16) 0.0327(7) Uani 1 1 d . . . . .
H15 H -0.070031 0.324567 0.339442 0.039 Uiso 1 1 calc R U . . .
C16 C 0.0034(3) 0.37764(15) 0.25457(15) 0.0301(6) Uani 1 1 d . . . . .
H16 H -0.051795 0.348350 0.217959 0.036 Uiso 1 1 calc R U . . .
C17 C 0.0935(3) 0.43360(14) 0.23429(13) 0.0223(6) Uani 1 1 d . . . . .
C18 C 0.3613(3) 0.62598(15) 0.07363(13) 0.0266(6) Uani 1 1 d . . . . .
H18 H 0.305982 0.623485 0.113565 0.032 Uiso 1 1 calc R U . . .
C19 C 0.3101(3) 0.69656(17) 0.02249(15) 0.0386(7) Uani 1 1 d . . . . .
H19A H 0.220663 0.684298 0.001428 0.058 Uiso 1 1 calc R U . . .
H19B H 0.312690 0.749327 0.049672 0.058 Uiso 1 1 calc R U . . .
H19C H 0.364133 0.701518 -0.016590 0.058 Uiso 1 1 calc R U . . .
C20 C 0.3488(3) 0.54158(17) 0.03372(14) 0.0346(7) Uani 1 1 d . . . . .
H20A H 0.258766 0.533288 0.011599 0.052 Uiso 1 1 calc R U . . .
H20B H 0.405295 0.541231 -0.004375 0.052 Uiso 1 1 calc R U . . .
H20C H 0.374359 0.496296 0.068433 0.052 Uiso 1 1 calc R U . . .
C21 C 0.7070(3) 0.61973(15) 0.29680(13) 0.0244(6) Uani 1 1 d . . . . .
H21 H 0.646384 0.576360 0.311467 0.029 Uiso 1 1 calc R U . . .
C22 C 0.8442(3) 0.58478(17) 0.31360(16) 0.0364(7) Uani 1 1 d . . . . .
H22A H 0.864630 0.574490 0.366029 0.055 Uiso 1 1 calc R U . . .
H22B H 0.850141 0.532103 0.287113 0.055 Uiso 1 1 calc R U . . .
H22C H 0.905873 0.625318 0.298462 0.055 Uiso 1 1 calc R U . . .
C23 C 0.6925(3) 0.69787(16) 0.34226(14) 0.0356(7) Uani 1 1 d . . . . .
H23A H 0.718351 0.684973 0.393882 0.053 Uiso 1 1 calc R U . . .
H23B H 0.747782 0.742579 0.327448 0.053 Uiso 1 1 calc R U . . .
H23C H 0.601927 0.716302 0.334671 0.053 Uiso 1 1 calc R U . . .
C24 C 0.2483(3) 0.50868(17) 0.42380(13) 0.0321(7) Uani 1 1 d . . . . .
H24 H 0.317442 0.538256 0.401249 0.038 Uiso 1 1 calc R U . . .
C25 C 0.1689(4) 0.57482(19) 0.45779(15) 0.0474(9) Uani 1 1 d . . . . .
H25A H 0.224839 0.604517 0.496339 0.071 Uiso 1 1 calc R U . . .
H25B H 0.132939 0.614849 0.420295 0.071 Uiso 1 1 calc R U . . .
H25C H 0.098165 0.547472 0.478518 0.071 Uiso 1 1 calc R U . . .
C26 C 0.3144(4) 0.4493(2) 0.48233(16) 0.0500(9) Uani 1 1 d . . . . .
H26A H 0.368329 0.481843 0.519810 0.075 Uiso 1 1 calc R U . . .
H26B H 0.248415 0.418676 0.504547 0.075 Uiso 1 1 calc R U . . .
H26C H 0.368833 0.409480 0.460105 0.075 Uiso 1 1 calc R U . . .
C27 C 0.1014(3) 0.45117(16) 0.15401(13) 0.0275(6) Uani 1 1 d . . . . .
H27 H 0.194518 0.461045 0.149102 0.033 Uiso 1 1 calc R U . . .
C28 C 0.0269(3) 0.53124(17) 0.12970(15) 0.0374(7) Uani 1 1 d . . . . .
H28A H 0.058145 0.577361 0.162377 0.056 Uiso 1 1 calc R U . . .
H28B H 0.040714 0.545188 0.079868 0.056 Uiso 1 1 calc R U . . .
H28C H -0.065682 0.522462 0.131267 0.056 Uiso 1 1 calc R U . . .
C29 C 0.0539(3) 0.37866(18) 0.10365(16) 0.0436(8) Uani 1 1 d . . . . .
H29A H 0.061528 0.393946 0.053225 0.065 Uiso 1 1 calc R U . . .
H29B H 0.106686 0.328850 0.117361 0.065 Uiso 1 1 calc R U . . .
H29C H -0.036873 0.366628 0.108007 0.065 Uiso 1 1 calc R U . . .
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'
P P 0.1023 0.0942 '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'
Br Br -0.2901 2.4595 '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 C2 88.02(12) . . ?
C3 FE1 C1 88.90(12) . . ?
C2 FE1 C1 161.66(11) . . ?
C3 FE1 P1 110.78(9) . . ?
C2 FE1 P1 99.06(9) . . ?
C1 FE1 P1 98.94(8) . . ?
C3 FE1 BR1 135.31(9) . . ?
C2 FE1 BR1 84.55(8) . . ?
C1 FE1 BR1 84.97(8) . . ?
P1 FE1 BR1 113.91(2) . . ?
O1 C1 FE1 177.6(2) . . ?
O2 C2 FE1 176.6(3) . . ?
O3 C3 FE1 177.4(3) . . ?
N2 P1 N1 89.91(10) . . ?
N2 P1 FE1 133.26(7) . . ?
N1 P1 FE1 133.20(8) . . ?
C4 N1 C6 122.14(18) . . ?
C4 N1 P1 113.35(16) . . ?
C6 N1 P1 123.07(15) . . ?
C5 N2 C12 123.5(2) . . ?
C5 N2 P1 113.71(16) . . ?
C12 N2 P1 122.72(15) . . ?
C5 C4 N1 112.2(2) . . ?
C5 C4 H4 123.9 . . ?
N1 C4 H4 123.9 . . ?
C4 C5 N2 110.8(2) . . ?
C4 C5 H5 124.6 . . ?
N2 C5 H5 124.6 . . ?
C11 C6 C7 123.6(2) . . ?
C11 C6 N1 119.1(2) . . ?
C7 C6 N1 117.3(2) . . ?
C8 C7 C6 116.7(2) . . ?
C8 C7 C18 121.1(2) . . ?
C6 C7 C18 122.2(2) . . ?
C9 C8 C7 121.0(3) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C8 C9 C10 120.6(3) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C9 C10 C11 121.3(3) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
C10 C11 C6 116.7(2) . . ?
C10 C11 C21 121.7(2) . . ?
C6 C11 C21 121.6(2) . . ?
C17 C12 C13 122.4(2) . . ?
C17 C12 N2 118.9(2) . . ?
C13 C12 N2 118.6(2) . . ?
C14 C13 C12 117.2(2) . . ?
C14 C13 C24 120.9(2) . . ?
C12 C13 C24 121.9(2) . . ?
C15 C14 C13 121.5(2) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C14 C15 C16 120.2(3) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C17 121.4(3) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C16 C17 C12 117.3(2) . . ?
C16 C17 C27 120.8(2) . . ?
C12 C17 C27 121.8(2) . . ?
C7 C18 C19 112.6(2) . . ?
C7 C18 C20 110.7(2) . . ?
C19 C18 C20 110.5(2) . . ?
C7 C18 H18 107.6 . . ?
C19 C18 H18 107.6 . . ?
C20 C18 H18 107.6 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C11 C21 C23 110.9(2) . . ?
C11 C21 C22 112.8(2) . . ?
C23 C21 C22 110.4(2) . . ?
C11 C21 H21 107.5 . . ?
C23 C21 H21 107.5 . . ?
C22 C21 H21 107.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C13 C24 C25 110.1(2) . . ?
C13 C24 C26 112.1(2) . . ?
C25 C24 C26 110.5(2) . . ?
C13 C24 H24 108.0 . . ?
C25 C24 H24 108.0 . . ?
C26 C24 H24 108.0 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C29 C27 C17 113.6(2) . . ?
C29 C27 C28 110.1(2) . . ?
C17 C27 C28 110.3(2) . . ?
C29 C27 H27 107.5 . . ?
C17 C27 H27 107.5 . . ?
C28 C27 H27 107.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
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 1.760(3) . ?
FE1 C2 1.807(3) . ?
FE1 C1 1.822(3) . ?
FE1 P1 2.0456(7) . ?
FE1 BR1 2.4591(4) . ?
C1 O1 1.130(3) . ?
C2 O2 1.137(3) . ?
C3 O3 1.144(3) . ?
P1 N2 1.667(2) . ?
P1 N1 1.6682(19) . ?
N1 C4 1.390(3) . ?
N1 C6 1.448(3) . ?
N2 C5 1.399(3) . ?
N2 C12 1.438(3) . ?
C4 C5 1.334(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C11 1.396(4) . ?
C6 C7 1.403(3) . ?
C7 C8 1.392(4) . ?
C7 C18 1.518(4) . ?
C8 C9 1.377(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.377(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.388(4) . ?
C10 H10 0.9500 . ?
C11 C21 1.522(3) . ?
C12 C17 1.400(3) . ?
C12 C13 1.405(3) . ?
C13 C14 1.389(4) . ?
C13 C24 1.514(4) . ?
C14 C15 1.371(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.379(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.385(4) . ?
C16 H16 0.9500 . ?
C17 C27 1.528(3) . ?
C18 C19 1.521(3) . ?
C18 C20 1.534(3) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C23 1.525(3) . ?
C21 C22 1.526(4) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.530(4) . ?
C24 C26 1.531(4) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C29 1.526(4) . ?
C27 C28 1.530(4) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
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 C4 0.93(17) . . . . ?
FE1 P1 N1 C4 -158.90(13) . . . . ?
N2 P1 N1 C6 -165.63(19) . . . . ?
FE1 P1 N1 C6 34.5(2) . . . . ?
N1 P1 N2 C5 -1.50(17) . . . . ?
FE1 P1 N2 C5 158.31(13) . . . . ?
N1 P1 N2 C12 175.77(19) . . . . ?
FE1 P1 N2 C12 -24.4(2) . . . . ?
C6 N1 C4 C5 166.6(2) . . . . ?
P1 N1 C4 C5 -0.1(3) . . . . ?
N1 C4 C5 N2 -1.0(3) . . . . ?
C12 N2 C5 C4 -175.5(2) . . . . ?
P1 N2 C5 C4 1.7(3) . . . . ?
C4 N1 C6 C11 101.4(3) . . . . ?
P1 N1 C6 C11 -93.2(2) . . . . ?
C4 N1 C6 C7 -78.2(3) . . . . ?
P1 N1 C6 C7 87.2(2) . . . . ?
C11 C6 C7 C8 -0.7(3) . . . . ?
N1 C6 C7 C8 178.9(2) . . . . ?
C11 C6 C7 C18 178.0(2) . . . . ?
N1 C6 C7 C18 -2.4(3) . . . . ?
C6 C7 C8 C9 -0.9(4) . . . . ?
C18 C7 C8 C9 -179.6(2) . . . . ?
C7 C8 C9 C10 0.9(4) . . . . ?
C8 C9 C10 C11 0.9(4) . . . . ?
C9 C10 C11 C6 -2.4(4) . . . . ?
C9 C10 C11 C21 178.2(2) . . . . ?
C7 C6 C11 C10 2.3(3) . . . . ?
N1 C6 C11 C10 -177.3(2) . . . . ?
C7 C6 C11 C21 -178.2(2) . . . . ?
N1 C6 C11 C21 2.2(3) . . . . ?
C5 N2 C12 C17 106.5(3) . . . . ?
P1 N2 C12 C17 -70.5(3) . . . . ?
C5 N2 C12 C13 -74.2(3) . . . . ?
P1 N2 C12 C13 108.8(2) . . . . ?
C17 C12 C13 C14 -0.3(4) . . . . ?
N2 C12 C13 C14 -179.7(2) . . . . ?
C17 C12 C13 C24 -179.0(2) . . . . ?
N2 C12 C13 C24 1.7(4) . . . . ?
C12 C13 C14 C15 1.0(4) . . . . ?
C24 C13 C14 C15 179.7(2) . . . . ?
C13 C14 C15 C16 -1.1(4) . . . . ?
C14 C15 C16 C17 0.5(4) . . . . ?
C15 C16 C17 C12 0.1(4) . . . . ?
C15 C16 C17 C27 -177.5(2) . . . . ?
C13 C12 C17 C16 -0.2(4) . . . . ?
N2 C12 C17 C16 179.1(2) . . . . ?
C13 C12 C17 C27 177.4(2) . . . . ?
N2 C12 C17 C27 -3.2(3) . . . . ?
C8 C7 C18 C19 -46.2(3) . . . . ?
C6 C7 C18 C19 135.1(2) . . . . ?
C8 C7 C18 C20 78.0(3) . . . . ?
C6 C7 C18 C20 -100.7(3) . . . . ?
C10 C11 C21 C23 89.9(3) . . . . ?
C6 C11 C21 C23 -89.5(3) . . . . ?
C10 C11 C21 C22 -34.5(3) . . . . ?
C6 C11 C21 C22 146.1(2) . . . . ?
C14 C13 C24 C25 -71.6(3) . . . . ?
C12 C13 C24 C25 107.0(3) . . . . ?
C14 C13 C24 C26 51.9(4) . . . . ?
C12 C13 C24 C26 -129.4(3) . . . . ?
C16 C17 C27 C29 -26.8(3) . . . . ?
C12 C17 C27 C29 155.7(3) . . . . ?
C16 C17 C27 C28 97.5(3) . . . . ?
C12 C17 C27 C28 -80.0(3) . . . . ?
