#------------------------------------------------------------------------------
#$Date: 2022-01-19 01:07:20 +0200 (Wed, 19 Jan 2022) $
#$Revision: 272109 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/60/1566029.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_1566029
loop_
_publ_author_name
'van Beek, Cody'
'van Leest, Nicolaas P.'
'Lutz, Martin'
'de Vos, Sander D.'
'Klein Gebbink, Robertus J.M.'
'de Bruin, Bas'
'Broere, Daniel L. J.'
_publ_section_title
;
 Combining Metal‐Metal Cooperativity, Metal‐Ligand
 Cooperativity and Chemical Non‐Innocence in Diiron Carbonyl
 Complexes
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC05473B
_journal_year                    2022
_chemical_formula_moiety         'C29 H36 Fe2 N2 O7 P2'
_chemical_formula_sum            'C29 H36 Fe2 N2 O7 P2'
_chemical_formula_weight         698.24
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-09-20 deposited with the CCDC.	2022-01-12 downloaded from the CCDC.
;
_cell_angle_alpha                113.213(1)
_cell_angle_beta                 106.029(1)
_cell_angle_gamma                94.152(1)
_cell_formula_units_Z            2
_cell_length_a                   9.17932(18)
_cell_length_b                   13.9790(3)
_cell_length_c                   14.4063(3)
_cell_measurement_reflns_used    45989
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      35.13
_cell_measurement_theta_min      1.58
_cell_volume                     1598.14(6)
_computing_cell_refinement       Peakref
_computing_data_collection       Apex3
_computing_data_reduction        'Eval15, Sadabs'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa ApexII'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            56990
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.998
_diffrn_reflns_theta_min         1.620
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.054
_exptl_absorpt_correction_T_max  0.7469
_exptl_absorpt_correction_T_min  0.6540
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_description       block
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         14069
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0240
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0363P)²+0.2387P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0654
_refine_ls_wR_factor_ref         0.0680
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12232
_reflns_number_total             14069
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc05473b2.cif
_cod_data_source_block           l1083a
_cod_original_cell_volume        1598.15(6)
_cod_database_code               1566029
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.15160(2) 0.24152(2) 0.38363(2) 0.01527(3) Uani 1 1 d . . . . .
Fe2 Fe 0.61956(2) 0.33197(2) 0.86926(2) 0.01934(3) Uani 1 1 d . . . . .
P1 P 0.11903(2) 0.30677(2) 0.26332(2) 0.01774(4) Uani 1 1 d . . . . .
P2 P 0.44701(2) 0.18092(2) 0.74741(2) 0.01579(4) Uani 1 1 d . . . . .
O1 O 0.14163(9) 0.39937(6) 0.58830(6) 0.03309(15) Uani 1 1 d . . . . .
O2 O 0.17857(9) 0.02069(6) 0.34138(7) 0.03481(16) Uani 1 1 d . . . . .
O3 O -0.17775(8) 0.15949(6) 0.31705(7) 0.03530(16) Uani 1 1 d . . . . .
O4 O 0.50499(10) 0.42755(6) 0.72219(7) 0.03859(18) Uani 1 1 d . . . . .
O5 O 0.83833(9) 0.53573(6) 1.00764(6) 0.03638(17) Uani 1 1 d . . . . .
O6 O 0.87923(9) 0.22014(7) 0.86511(7) 0.03990(18) Uani 1 1 d . . . . .
O7 O 0.47462(10) 0.36526(7) 1.03511(6) 0.03921(18) Uani 1 1 d . . . . .
N1 N 0.38604(8) 0.29398(5) 0.41682(5) 0.01633(11) Uani 1 1 d . . . . .
N2 N 0.45654(8) 0.20306(5) 0.52227(5) 0.01683(11) Uani 1 1 d . . . . .
C1 C 0.30816(10) 0.39502(7) 0.31372(7) 0.02214(14) Uani 1 1 d . . . . .
H1A H 0.336266 0.396601 0.252680 0.027 Uiso 1 1 calc R U . . .
H1B H 0.302149 0.468138 0.359552 0.027 Uiso 1 1 calc R U . . .
C2 C 0.43051(9) 0.35856(6) 0.37696(6) 0.01869(13) Uani 1 1 d . . . . .
C3 C 0.58701(10) 0.39627(7) 0.39351(7) 0.02289(15) Uani 1 1 d . . . . .
H3 H 0.611836 0.442434 0.363769 0.027 Uiso 1 1 calc R U . . .
C4 C 0.70207(10) 0.36629(7) 0.45215(7) 0.02380(15) Uani 1 1 d . . . . .
H4 H 0.807563 0.389918 0.462725 0.029 Uiso 1 1 calc R U . . .
C5 C 0.66094(9) 0.29929(7) 0.49687(6) 0.01954(13) Uani 1 1 d . . . . .
C6 C 0.50238(9) 0.26526(6) 0.47943(6) 0.01623(12) Uani 1 1 d . . . . .
C7 C 0.77154(10) 0.26406(8) 0.55905(7) 0.02461(16) Uani 1 1 d . . . . .
H7 H 0.878650 0.284136 0.571169 0.030 Uiso 1 1 calc R U . . .
C8 C 0.72386(10) 0.20091(8) 0.60178(7) 0.02360(15) Uani 1 1 d . . . . .
H8 H 0.796691 0.176300 0.643591 0.028 Uiso 1 1 calc R U . . .
C9 C 0.56342(9) 0.17316(6) 0.58215(6) 0.01703(12) Uani 1 1 d . . . . .
C10 C 0.50703(9) 0.10639(6) 0.63034(6) 0.01807(13) Uani 1 1 d . . . . .
H10A H 0.590509 0.070943 0.652602 0.022 Uiso 1 1 calc R U . . .
H10B H 0.417956 0.050100 0.574426 0.022 Uiso 1 1 calc R U . . .
C11 C -0.01065(11) 0.40145(7) 0.25735(7) 0.02505(16) Uani 1 1 d . . . . .
H11 H 0.007947 0.452720 0.333257 0.030 Uiso 1 1 calc R U . . .
C12 C -0.18315(12) 0.35113(9) 0.21001(9) 0.0333(2) Uani 1 1 d . . . . .
H12A H -0.243328 0.407166 0.224850 0.050 Uiso 1 1 calc R U . . .
H12B H -0.205386 0.304339 0.242367 0.050 Uiso 1 1 calc R U . . .
H12C H -0.211448 0.309576 0.132411 0.050 Uiso 1 1 calc R U . . .
C13 C 0.02680(15) 0.46822(10) 0.20134(11) 0.0388(2) Uani 1 1 d . . . . .
H13A H 0.012043 0.421424 0.126454 0.058 Uiso 1 1 calc R U . . .
H13B H 0.134584 0.507170 0.237517 0.058 Uiso 1 1 calc R U . . .
H13C H -0.042224 0.518849 0.204189 0.058 Uiso 1 1 calc R U . . .
C14 C 0.09644(13) 0.21881(7) 0.12299(7) 0.02826(18) Uani 1 1 d . . . . .
H14 H 0.085521 0.261592 0.080749 0.034 Uiso 1 1 calc R U . . .
C15 C -0.04746(15) 0.13000(10) 0.07374(10) 0.0451(3) Uani 1 1 d . . . . .
H15A H -0.060399 0.085939 -0.001496 0.068 Uiso 1 1 calc R U . . .
H15B H -0.138898 0.161257 0.078248 0.068 Uiso 1 1 calc R U . . .
H15C H -0.035283 0.085910 0.112927 0.068 Uiso 1 1 calc R U . . .
C16 C 0.23982(15) 0.17002(10) 0.11942(10) 0.0391(2) Uani 1 1 d . . . . .
H16A H 0.258603 0.135638 0.167976 0.059 Uiso 1 1 calc R U . . .
H16B H 0.329802 0.226059 0.141740 0.059 Uiso 1 1 calc R U . . .
H16C H 0.222906 0.117110 0.046270 0.059 Uiso 1 1 calc R U . . .
C17 C 0.25682(9) 0.20374(7) 0.68299(6) 0.01972(13) Uani 1 1 d . . . . .
H17 H 0.275763 0.237399 0.636539 0.024 Uiso 1 1 calc R U . . .
C18 C 0.13474(11) 0.10173(8) 0.60775(8) 0.02997(19) Uani 1 1 d . . . . .
H18A H 0.101927 0.069537 0.649963 0.045 Uiso 1 1 calc R U . . .
H18B H 0.179014 0.051636 0.558970 0.045 Uiso 1 1 calc R U . . .
H18C H 0.045130 0.118719 0.566150 0.045 Uiso 1 1 calc R U . . .
C19 C 0.19307(11) 0.28351(8) 0.76215(8) 0.02766(17) Uani 1 1 d . . . . .
H19A H 0.098892 0.298153 0.722524 0.041 Uiso 1 1 calc R U . . .
H19B H 0.270838 0.349754 0.806019 0.041 Uiso 1 1 calc R U . . .
H19C H 0.168692 0.253632 0.808552 0.041 Uiso 1 1 calc R U . . .
C20 C 0.40791(11) 0.07203(7) 0.78537(7) 0.02447(16) Uani 1 1 d . . . . .
H20 H 0.345876 0.008336 0.717935 0.029 Uiso 1 1 calc R U . . .
C21 C 0.31228(16) 0.09541(9) 0.86075(10) 0.0388(2) Uani 1 1 d . . . . .
H21A H 0.290017 0.032952 0.873585 0.058 Uiso 1 1 calc R U . . .
H21B H 0.214789 0.111992 0.827996 0.058 Uiso 1 1 calc R U . . .
H21C H 0.370840 0.156232 0.928921 0.058 Uiso 1 1 calc R U . . .
C22 C 0.55643(16) 0.04121(12) 0.83397(12) 0.0464(3) Uani 1 1 d . . . . .
H22A H 0.617945 0.100474 0.902559 0.070 Uiso 1 1 calc R U . . .
H22B H 0.616512 0.024828 0.784986 0.070 Uiso 1 1 calc R U . . .
H22C H 0.530176 -0.021457 0.845563 0.070 Uiso 1 1 calc R U . . .
C23 C 0.15250(9) 0.33875(7) 0.50912(7) 0.02001(13) Uani 1 1 d . . . . .
C24 C 0.17509(9) 0.10831(7) 0.35805(7) 0.02198(14) Uani 1 1 d . . . . .
C25 C -0.04657(10) 0.19327(7) 0.34322(7) 0.02242(14) Uani 1 1 d . . . . .
C26 C 0.54881(11) 0.38781(7) 0.77785(7) 0.02616(17) Uani 1 1 d . . . . .
C27 C 0.75446(11) 0.45578(8) 0.95531(7) 0.02638(16) Uani 1 1 d . . . . .
C28 C 0.77549(11) 0.26124(8) 0.86568(7) 0.02707(17) Uani 1 1 d . . . . .
C29 C 0.52832(11) 0.34859(8) 0.96866(7) 0.02628(16) 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'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_orient_matrix_type
_diffrn_orient_matrix_UB_11
_diffrn_orient_matrix_UB_12
_diffrn_orient_matrix_UB_13
_diffrn_orient_matrix_UB_21
_diffrn_orient_matrix_UB_22
_diffrn_orient_matrix_UB_23
_diffrn_orient_matrix_UB_31
_diffrn_orient_matrix_UB_32
_diffrn_orient_matrix_UB_33
'Nonius RMAT' 0.0948870 0.0495722 0.0123676 -0.0254530 -0.0258261 -0.0791049
-0.0613384 0.0565829 0.0016960
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
C25 Fe1 C23 91.90(4) . . ?
C25 Fe1 C24 86.92(4) . . ?
C23 Fe1 C24 124.32(4) . . ?
C25 Fe1 N1 174.64(4) . . ?
C23 Fe1 N1 92.90(3) . . ?
C24 Fe1 N1 92.32(3) . . ?
C25 Fe1 P1 91.88(3) . . ?
C23 Fe1 P1 111.30(3) . . ?
C24 Fe1 P1 124.38(3) . . ?
N1 Fe1 P1 84.163(19) . . ?
C26 Fe2 C27 87.93(4) . . ?
C26 Fe2 C29 117.30(5) . . ?
C27 Fe2 C29 91.22(4) . . ?
C26 Fe2 C28 123.02(5) . . ?
C27 Fe2 C28 90.84(4) . . ?
C29 Fe2 C28 119.68(4) . . ?
C26 Fe2 P2 86.64(3) . . ?
C27 Fe2 P2 174.27(3) . . ?
C29 Fe2 P2 92.91(3) . . ?
C28 Fe2 P2 90.55(3) . . ?
C1 P1 C14 104.14(5) . . ?
C1 P1 C11 100.41(4) . . ?
C14 P1 C11 106.09(4) . . ?
C1 P1 Fe1 100.39(3) . . ?
C14 P1 Fe1 120.03(3) . . ?
C11 P1 Fe1 121.96(3) . . ?
C20 P2 C17 107.03(4) . . ?
C20 P2 C10 99.01(4) . . ?
C17 P2 C10 101.99(4) . . ?
C20 P2 Fe2 119.49(3) . . ?
C17 P2 Fe2 113.76(3) . . ?
C10 P2 Fe2 113.28(3) . . ?
C2 N1 C6 117.04(7) . . ?
C2 N1 Fe1 119.84(5) . . ?
C6 N1 Fe1 123.11(5) . . ?
C9 N2 C6 118.76(7) . . ?
C2 C1 P1 111.15(5) . . ?
C2 C1 H1A 109.4 . . ?
P1 C1 H1A 109.4 . . ?
C2 C1 H1B 109.4 . . ?
P1 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
N1 C2 C3 123.68(7) . . ?
N1 C2 C1 118.22(7) . . ?
C3 C2 C1 118.08(7) . . ?
C4 C3 C2 119.90(7) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 118.47(8) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 H4 120.8 . . ?
C4 C5 C7 122.77(7) . . ?
C4 C5 C6 119.38(7) . . ?
C7 C5 C6 117.86(7) . . ?
N2 C6 N1 116.60(7) . . ?
N2 C6 C5 121.91(7) . . ?
N1 C6 C5 121.49(7) . . ?
C8 C7 C5 119.73(8) . . ?
C8 C7 H7 120.1 . . ?
C5 C7 H7 120.1 . . ?
C7 C8 C9 118.35(8) . . ?
C7 C8 H8 120.8 . . ?
C9 C8 H8 120.8 . . ?
N2 C9 C8 123.36(7) . . ?
N2 C9 C10 116.80(7) . . ?
C8 C9 C10 119.84(7) . . ?
C9 C10 P2 114.73(5) . . ?
C9 C10 H10A 108.6 . . ?
P2 C10 H10A 108.6 . . ?
C9 C10 H10B 108.6 . . ?
P2 C10 H10B 108.6 . . ?
H10A C10 H10B 107.6 . . ?
C12 C11 C13 109.69(8) . . ?
C12 C11 P1 114.49(7) . . ?
C13 C11 P1 113.67(7) . . ?
C12 C11 H11 106.1 . . ?
C13 C11 H11 106.1 . . ?
P1 C11 H11 106.1 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C16 C14 C15 109.45(9) . . ?
C16 C14 P1 109.43(7) . . ?
C15 C14 P1 110.45(8) . . ?
C16 C14 H14 109.2 . . ?
C15 C14 H14 109.2 . . ?
P1 C14 H14 109.2 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C19 111.12(7) . . ?
C18 C17 P2 114.10(6) . . ?
C19 C17 P2 113.64(6) . . ?
C18 C17 H17 105.7 . . ?
C19 C17 H17 105.7 . . ?
P2 C17 H17 105.7 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 C20 C21 109.53(9) . . ?
C22 C20 P2 112.13(7) . . ?
C21 C20 P2 113.80(7) . . ?
C22 C20 H20 107.0 . . ?
C21 C20 H20 107.0 . . ?
P2 C20 H20 107.0 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O1 C23 Fe1 175.05(7) . . ?
O2 C24 Fe1 174.68(8) . . ?
O3 C25 Fe1 178.54(8) . . ?
O4 C26 Fe2 177.39(8) . . ?
O5 C27 Fe2 177.78(9) . . ?
O6 C28 Fe2 177.11(9) . . ?
O7 C29 Fe2 176.01(9) . . ?
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 C25 1.7409(9) . ?
Fe1 C23 1.7801(8) . ?
Fe1 C24 1.7918(9) . ?
Fe1 N1 2.0796(7) . ?
Fe1 P1 2.2193(2) . ?
Fe2 C26 1.7823(9) . ?
Fe2 C27 1.7934(9) . ?
Fe2 C29 1.7983(10) . ?
Fe2 C28 1.7984(10) . ?
Fe2 P2 2.2599(2) . ?
P1 C1 1.8305(9) . ?
P1 C14 1.8477(9) . ?
P1 C11 1.8541(9) . ?
P2 C20 1.8520(8) . ?
P2 C17 1.8521(8) . ?
P2 C10 1.8559(8) . ?
O1 C23 1.1586(11) . ?
O2 C24 1.1564(11) . ?
O3 C25 1.1583(11) . ?
O4 C26 1.1484(12) . ?
O5 C27 1.1405(12) . ?
O6 C28 1.1475(12) . ?
O7 C29 1.1468(12) . ?
N1 C2 1.3401(10) . ?
N1 C6 1.3896(10) . ?
N2 C9 1.3257(10) . ?
N2 C6 1.3518(10) . ?
C1 C2 1.4950(11) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.4144(11) . ?
C3 C4 1.3621(12) . ?
C3 H3 0.9500 . ?
C4 C5 1.4119(12) . ?
C4 H4 0.9500 . ?
C5 C7 1.4120(12) . ?
C5 C6 1.4183(11) . ?
C7 C8 1.3678(12) . ?
C7 H7 0.9500 . ?
C8 C9 1.4142(11) . ?
C8 H8 0.9500 . ?
C9 C10 1.5035(11) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.5269(14) . ?
C11 C13 1.5300(15) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C16 1.5296(15) . ?
C14 C15 1.5298(16) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.5309(12) . ?
C17 C19 1.5320(12) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C22 1.5265(15) . ?
C20 C21 1.5314(14) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 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
C14 P1 C1 C2 -99.16(7) . . . . ?
C11 P1 C1 C2 151.15(6) . . . . ?
Fe1 P1 C1 C2 25.65(6) . . . . ?
C6 N1 C2 C3 1.33(12) . . . . ?
Fe1 N1 C2 C3 -178.63(6) . . . . ?
C6 N1 C2 C1 -177.10(7) . . . . ?
Fe1 N1 C2 C1 2.95(10) . . . . ?
P1 C1 C2 N1 -20.51(10) . . . . ?
P1 C1 C2 C3 160.97(7) . . . . ?
N1 C2 C3 C4 0.52(14) . . . . ?
C1 C2 C3 C4 178.95(8) . . . . ?
C2 C3 C4 C5 -1.23(14) . . . . ?
C3 C4 C5 C7 -179.84(9) . . . . ?
C3 C4 C5 C6 0.11(13) . . . . ?
C9 N2 C6 N1 179.65(7) . . . . ?
C9 N2 C6 C5 -0.08(11) . . . . ?
C2 N1 C6 N2 177.81(7) . . . . ?
Fe1 N1 C6 N2 -2.24(9) . . . . ?
C2 N1 C6 C5 -2.46(11) . . . . ?
Fe1 N1 C6 C5 177.50(6) . . . . ?
C4 C5 C6 N2 -178.49(8) . . . . ?
C7 C5 C6 N2 1.46(12) . . . . ?
C4 C5 C6 N1 1.79(12) . . . . ?
C7 C5 C6 N1 -178.26(8) . . . . ?
C4 C5 C7 C8 178.70(9) . . . . ?
C6 C5 C7 C8 -1.25(13) . . . . ?
C5 C7 C8 C9 -0.22(14) . . . . ?
C6 N2 C9 C8 -1.55(12) . . . . ?
C6 N2 C9 C10 178.47(7) . . . . ?
C7 C8 C9 N2 1.72(13) . . . . ?
C7 C8 C9 C10 -178.31(8) . . . . ?
N2 C9 C10 P2 -76.13(8) . . . . ?
C8 C9 C10 P2 103.89(8) . . . . ?
C20 P2 C10 C9 -174.67(6) . . . . ?
C17 P2 C10 C9 75.64(6) . . . . ?
Fe2 P2 C10 C9 -47.03(6) . . . . ?
C1 P1 C11 C12 175.98(7) . . . . ?
C14 P1 C11 C12 67.83(8) . . . . ?
Fe1 P1 C11 C12 -74.71(8) . . . . ?
C1 P1 C11 C13 48.83(8) . . . . ?
C14 P1 C11 C13 -59.31(9) . . . . ?
Fe1 P1 C11 C13 158.14(7) . . . . ?
C1 P1 C14 C16 51.82(8) . . . . ?
C11 P1 C14 C16 157.28(7) . . . . ?
Fe1 P1 C14 C16 -59.30(8) . . . . ?
C1 P1 C14 C15 172.37(7) . . . . ?
C11 P1 C14 C15 -82.17(8) . . . . ?
Fe1 P1 C14 C15 61.25(8) . . . . ?
C20 P2 C17 C18 -40.65(7) . . . . ?
C10 P2 C17 C18 62.80(7) . . . . ?
Fe2 P2 C17 C18 -174.87(6) . . . . ?
C20 P2 C17 C19 88.17(7) . . . . ?
C10 P2 C17 C19 -168.39(6) . . . . ?
Fe2 P2 C17 C19 -46.05(7) . . . . ?
C17 P2 C20 C22 176.77(8) . . . . ?
C10 P2 C20 C22 71.19(9) . . . . ?
Fe2 P2 C20 C22 -52.13(9) . . . . ?
C17 P2 C20 C21 -58.21(9) . . . . ?
C10 P2 C20 C21 -163.79(8) . . . . ?
Fe2 P2 C20 C21 72.89(9) . . . . ?
