#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:17:08 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180176 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/72/7107261.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_7107261
loop_
_publ_author_name
'Michael Schettini'
'Guang Wu'
'Trevor Hayton'
_publ_section_title
;
 Synthesis and reactivity of a uranyl-imidazolyl complex
;
_journal_name_full               Chem.Commun.
_journal_page_first              1484
_journal_paper_doi               10.1039/c1cc13192c
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C45 H67 Cl Fe N8 O3 U'
_chemical_formula_weight         1097.40
_chemical_name_systematic
;
Uranyl(VI) Ar2NacNac Bis(N-MeIm) Iron(II) chloride MeIm
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.866(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.9781(9)
_cell_length_b                   21.304(2)
_cell_length_c                   12.9440(13)
_cell_measurement_temperature    150(2)
_cell_volume                     2392.9(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0999
_diffrn_reflns_av_sigmaI/netI    0.0738
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21204
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    3.785
_exptl_absorpt_correction_T_max  0.389
_exptl_absorpt_correction_T_min  0.258
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Psi Scan'
_exptl_crystal_colour            Yellow-green
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plates
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.684
_refine_diff_density_min         -1.351
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.781
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         5273
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.813
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.100
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0756P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.0933
_reflns_number_gt                4356
_reflns_number_total             5273
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc13192c.txt
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      P2(1)/m
_cod_database_code               7107261
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C19 C 0.4468(14) 0.6016(4) 0.3798(5) 0.098(4) Uani 1 1 d . . 1
H19A H 0.4074 0.5599 0.3824 0.147 Uiso 1 1 calc R . 1
H19B H 0.5190 0.6018 0.3365 0.147 Uiso 1 1 calc R . 1
H19C H 0.3633 0.6296 0.3495 0.147 Uiso 1 1 calc R . 1
U1 U 0.57967(3) 0.7500 0.774061(18) 0.01663(9) Uani 1 2 d S . 1
Fe Fe 0.34372(11) 0.7500 0.47169(8) 0.0318(3) Uani 1 2 d S . 1
Cl Cl 0.2957(2) 0.7500 0.28425(14) 0.0486(6) Uani 1 2 d S . 1
O1 O 0.3747(5) 0.7500 0.7328(4) 0.0234(10) Uani 1 2 d S . 1
O2 O 0.7844(5) 0.7500 0.8086(4) 0.0248(10) Uani 1 2 d S . 1
N1 N 0.5737(4) 0.68197(15) 0.9244(3) 0.0147(7) Uani 1 1 d . . 1
N2 N 0.5867(5) 0.67535(17) 0.6333(3) 0.0239(8) Uani 1 1 d . . 1
C2 C 0.5227(5) 0.5755(2) 0.8471(3) 0.0194(9) Uani 1 1 d . . 1
C5 C 0.8388(5) 0.5505(2) 0.9083(4) 0.0249(10) Uani 1 1 d . . 1
H5 H 0.9437 0.5417 0.9286 0.030 Uiso 1 1 calc R . 1
N4 N 0.1158(7) 0.7500 0.4817(5) 0.0369(15) Uani 1 2 d S . 1
C13 C 0.5140(5) 0.69085(19) 1.0069(3) 0.0159(8) Uani 1 1 d . . 1
C7 C 0.3490(5) 0.5849(2) 0.8140(4) 0.0214(9) Uani 1 1 d . . 1
H7 H 0.325(6) 0.624(2) 0.846(4) 0.026 Uiso 1 1 calc . A 1
C6 C 0.7866(5) 0.6081(2) 0.9350(4) 0.0211(9) Uani 1 1 d . . 1
C1 C 0.6273(5) 0.62090(19) 0.9033(3) 0.0171(9) Uani 1 1 d . . 1
C15 C 0.4746(7) 0.7500 1.0395(5) 0.0177(12) Uani 1 2 d S . 1
H15 H 0.4151 0.7500 1.0887 0.021 Uiso 1 2 calc SR . 1
C3 C 0.5817(5) 0.5187(2) 0.8227(4) 0.0241(10) Uani 1 1 d . . 1
H3 H 0.5140 0.4886 0.7854 0.029 Uiso 1 1 calc R . 1
C10 C 0.9002(5) 0.6547(2) 1.0024(4) 0.0259(10) Uani 1 1 d . . 1
H10 H 0.852(6) 0.696(3) 0.992(4) 0.031 Uiso 1 1 calc . B 1
C9 C 0.2649(6) 0.5313(2) 0.8546(4) 0.0335(12) Uani 1 1 d . . 1
H9A H 0.2767 0.4932 0.8180 0.050 Uiso 1 1 calc R . 1
H9B H 0.1574 0.5414 0.8413 0.050 Uiso 1 1 calc R . 1
H9C H 0.3079 0.5259 0.9300 0.050 Uiso 1 1 calc R . 1
C14 C 0.4902(5) 0.6361(2) 1.0750(4) 0.0232(10) Uani 1 1 d . . 1
H14A H 0.4163 0.6076 1.0326 0.035 Uiso 1 1 calc R . 1
H14B H 0.4529 0.6511 1.1337 0.035 Uiso 1 1 calc R . 1
H14C H 0.5863 0.6146 1.1022 0.035 Uiso 1 1 calc R . 1
C8 C 0.2843(6) 0.5895(3) 0.6924(4) 0.0341(12) Uani 1 1 d . . 1
H8A H 0.3213 0.6272 0.6668 0.051 Uiso 1 1 calc R . 1
H8B H 0.1737 0.5904 0.6754 0.051 Uiso 1 1 calc R . 1
H8C H 0.3173 0.5538 0.6589 0.051 Uiso 1 1 calc R . 1
N5 N -0.1356(7) 0.7500 0.4228(5) 0.0397(16) Uani 1 2 d S . 1
C16 C 0.4872(6) 0.6742(2) 0.5344(4) 0.0286(11) Uani 1 1 d . . 1
C20 C -0.0012(8) 0.7500 0.3979(6) 0.0364(18) Uani 1 2 d S . 1
H20 H 0.0084 0.7500 0.3280 0.044 Uiso 1 2 calc SR . 1
C4 C 0.7373(6) 0.5056(2) 0.8520(4) 0.0280(11) Uani 1 1 d . . 1
H4 H 0.7739 0.4674 0.8343 0.034 Uiso 1 1 calc R . 1
N3 N 0.5229(8) 0.6219(2) 0.4865(4) 0.0552(16) Uani 1 1 d . . 1
C12 C 0.9332(7) 0.6383(3) 1.1217(4) 0.0433(14) Uani 1 1 d . . 1
H12A H 0.8403 0.6426 1.1449 0.065 Uiso 1 1 calc R . 1
H12B H 1.0103 0.6662 1.1621 0.065 Uiso 1 1 calc R . 1
H12C H 0.9695 0.5958 1.1327 0.065 Uiso 1 1 calc R . 1
C11 C 1.0505(6) 0.6586(3) 0.9685(5) 0.0418(14) Uani 1 1 d . . 1
H11A H 1.1049 0.6195 0.9839 0.063 Uiso 1 1 calc R . 1
H11B H 1.1130 0.6918 1.0071 0.063 Uiso 1 1 calc R . 1
H11C H 1.0282 0.6669 0.8932 0.063 Uiso 1 1 calc R . 1
C18 C 0.6831(8) 0.6240(3) 0.6423(5) 0.0433(15) Uani 1 1 d . . 1
H18 H 0.7633 0.6142 0.7014 0.052 Uiso 1 1 calc R . 1
C21 C 0.0516(9) 0.7500 0.5674(7) 0.046(2) Uani 1 2 d S . 1
H21 H 0.1061 0.7500 0.6390 0.056 Uiso 1 2 calc SR . 1
C22 C -0.1049(9) 0.7500 0.5304(7) 0.045(2) Uani 1 2 d S . 1
H22 H -0.1763 0.7500 0.5713 0.054 Uiso 1 2 calc SR . 1
C17 C 0.6424(11) 0.5909(3) 0.5526(5) 0.070(3) Uani 1 1 d . . 1
H17 H 0.6869 0.5536 0.5379 0.084 Uiso 1 1 calc R . 1
O3 O 1.0000 0.5000 0.5000 0.117(4) Uani 1 2 d SD . 1
C23 C -0.2905(9) 0.7500 0.3469(8) 0.058(3) Uani 1 2 d SD . 1
H23A H -0.2804 0.7559 0.2755 0.086 Uiso 0.50 1 calc PRD . 1
H23B H -0.3510 0.7835 0.3647 0.086 Uiso 0.50 1 calc PRD . 1
H23C H -0.3405 0.7106 0.3514 0.086 Uiso 0.50 1 calc PR . 1
C24A C 1.0540(14) 0.5333(5) 0.4298(10) 0.055(3) Uiso 0.50 1 d PD C 1
C25A C 0.9736(16) 0.5957(5) 0.3964(11) 0.059(4) Uiso 0.50 1 d PD C 1
C25B C 1.0921(17) 0.5766(7) 0.3938(12) 0.071(4) Uiso 0.50 1 d PD D 1
C24B C 0.9740(13) 0.5555(5) 0.4523(10) 0.051(3) Uiso 0.50 1 d PD D 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Cl Cl 0.1484 0.1585 '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'
U U -9.6767 9.6646 '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
O2 U1 O1 177.19(19) . .
O2 U1 N2 87.95(15) . 4_575
O1 U1 N2 89.92(14) . 4_575
O2 U1 N2 87.95(15) . .
O1 U1 N2 89.92(14) . .
N2 U1 N2 81.69(17) 4_575 .
O2 U1 N1 91.87(14) . .
O1 U1 N1 90.39(14) . .
N2 U1 N1 175.63(11) 4_575 .
N2 U1 N1 102.68(12) . .
O2 U1 N1 91.87(14) . 4_575
O1 U1 N1 90.39(14) . 4_575
N2 U1 N1 102.68(12) 4_575 4_575
N2 U1 N1 175.62(11) . 4_575
N1 U1 N1 72.95(16) . 4_575
N4 Fe C16 119.46(16) . 4_575
N4 Fe C16 119.46(16) . .
C16 Fe C16 100.8(3) 4_575 .
N4 Fe Cl 98.13(18) . .
C16 Fe Cl 109.36(13) 4_575 .
C16 Fe Cl 109.36(13) . .
C13 N1 C1 120.4(3) . .
C13 N1 U1 130.9(3) . .
C1 N1 U1 108.0(2) . .
C16 N2 C18 108.2(4) . .
C16 N2 U1 125.4(3) . .
C18 N2 U1 126.2(3) . .
C3 C2 C1 118.1(4) . .
C3 C2 C7 118.3(4) . .
C1 C2 C7 123.6(4) . .
C6 C5 C4 121.3(4) . .
C6 C5 H5 119.3 . .
C4 C5 H5 119.3 . .
C20 N4 C21 104.9(6) . .
C20 N4 Fe 122.9(5) . .
C21 N4 Fe 132.2(5) . .
N1 C13 C15 123.7(4) . .
N1 C13 C14 120.5(4) . .
C15 C13 C14 115.8(4) . .
C2 C7 C9 111.4(4) . .
C2 C7 C8 112.9(4) . .
C9 C7 C8 108.0(4) . .
C2 C7 H7 108(3) . .
C9 C7 H7 108(3) . .
C8 C7 H7 108(3) . .
C5 C6 C1 118.7(4) . .
C5 C6 C10 119.9(4) . .
C1 C6 C10 121.3(4) . .
C6 C1 C2 120.6(4) . .
C6 C1 N1 119.0(4) . .
C2 C1 N1 120.4(4) . .
C13 C15 C13 127.9(5) 4_575 .
C13 C15 H15 116.0 4_575 .
C13 C15 H15 116.0 . .
C4 C3 C2 122.2(4) . .
C4 C3 H3 118.9 . .
C2 C3 H3 118.9 . .
C11 C10 C6 112.4(4) . .
C11 C10 C12 110.2(4) . .
C6 C10 C12 110.8(4) . .
C11 C10 H10 108(3) . .
C6 C10 H10 108(3) . .
C12 C10 H10 108(3) . .
C20 N5 C22 107.1(6) . .
C20 N5 C23 126.6(7) . .
C22 N5 C23 126.3(7) . .
N3 C16 N2 105.7(5) . .
N3 C16 Fe 130.6(4) . .
N2 C16 Fe 122.8(3) . .
N4 C20 N5 112.8(7) . .
N4 C20 H20 123.6 . .
N5 C20 H20 123.6 . .
C3 C4 C5 119.1(4) . .
C3 C4 H4 120.4 . .
C5 C4 H4 120.4 . .
C16 N3 C17 110.7(5) . .
C16 N3 C19 125.2(7) . .
C17 N3 C19 124.1(6) . .
C17 C18 N2 108.7(6) . .
C17 C18 H18 125.6 . .
N2 C18 H18 125.6 . .
C22 C21 N4 108.9(7) . .
C22 C21 H21 125.5 . .
N4 C21 H21 125.5 . .
N5 C22 C21 106.4(7) . .
N5 C22 H22 126.8 . .
C21 C22 H22 126.8 . .
C18 C17 N3 106.8(5) . .
C18 C17 H17 126.6 . .
N3 C17 H17 126.6 . .
C24B O3 C24B 180.0(10) . 3_766
C24B O3 C24A 137.5(6) . 3_766
C24B O3 C24A 42.5(6) 3_766 3_766
C24B O3 C24A 42.5(6) . .
C24B O3 C24A 137.5(6) 3_766 .
C24A O3 C24A 180.0(9) 3_766 .
O3 C24A C25A 115.4(8) . .
O3 C24B C25B 115.7(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C19 N3 1.441(8) .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
U1 O2 1.777(4) .
U1 O1 1.780(4) .
U1 N2 2.432(4) 4_575
U1 N2 2.432(4) .
U1 N1 2.438(3) .
U1 N1 2.438(3) 4_575
Fe N4 2.083(6) .
Fe C16 2.095(5) 4_575
Fe C16 2.095(5) .
Fe Cl 2.353(2) .
N1 C13 1.326(5) .
N1 C1 1.438(5) .
N2 C16 1.360(6) .
N2 C18 1.382(6) .
C2 C3 1.389(6) .
C2 C1 1.412(6) .
C2 C7 1.521(6) .
C5 C6 1.389(6) .
C5 C4 1.390(7) .
C5 H5 0.9300 .
N4 C20 1.303(9) .
N4 C21 1.375(10) .
C13 C15 1.402(5) .
C13 C14 1.511(6) .
C7 C9 1.535(6) .
C7 C8 1.534(7) .
C7 H7 0.97(5) .
C6 C1 1.410(6) .
C6 C10 1.527(6) .
C15 C13 1.402(5) 4_575
C15 H15 0.9300 .
C3 C4 1.379(7) .
C3 H3 0.9300 .
C10 C11 1.525(7) .
C10 C12 1.535(7) .
C10 H10 0.98(5) .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
N5 C20 1.326(9) .
N5 C22 1.350(10) .
N5 C23 1.482(9) .
C16 N3 1.353(7) .
C20 H20 0.9300 .
C4 H4 0.9300 .
N3 C17 1.360(9) .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C18 C17 1.326(9) .
C18 H18 0.9300 .
C21 C22 1.363(11) .
C21 H21 0.9300 .
C22 H22 0.9300 .
C17 H17 0.9300 .
O3 C24B 1.326(8) .
O3 C24B 1.326(8) 3_766
O3 C24A 1.337(8) 3_766
O3 C24A 1.338(9) .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24A C25A 1.522(9) .
C25B C24B 1.521(9) .
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_4
O2 U1 N1 C13 120.4(4) . .
O1 U1 N1 C13 -61.3(4) . .
N2 U1 N1 C13 32.7(17) 4_575 .
N2 U1 N1 C13 -151.3(4) . .
N1 U1 N1 C13 29.0(4) 4_575 .
O2 U1 N1 C1 -69.2(3) . .
O1 U1 N1 C1 109.1(3) . .
N2 U1 N1 C1 -156.8(15) 4_575 .
N2 U1 N1 C1 19.1(3) . .
N1 U1 N1 C1 -160.6(2) 4_575 .
O2 U1 N2 C16 -142.4(4) . .
O1 U1 N2 C16 35.8(4) . .
N2 U1 N2 C16 -54.1(4) 4_575 .
N1 U1 N2 C16 126.2(4) . .
N1 U1 N2 C16 129.9(15) 4_575 .
O2 U1 N2 C18 43.4(4) . .
O1 U1 N2 C18 -138.4(4) . .
N2 U1 N2 C18 131.7(4) 4_575 .
N1 U1 N2 C18 -48.0(4) . .
N1 U1 N2 C18 -44.3(17) 4_575 .
C16 Fe N4 C20 117.73(17) 4_575 .
C16 Fe N4 C20 -117.73(17) . .
Cl Fe N4 C20 0.000(2) . .
C16 Fe N4 C21 -62.27(17) 4_575 .
C16 Fe N4 C21 62.27(17) . .
Cl Fe N4 C21 180.000(2) . .
C1 N1 C13 C15 172.9(4) . .
U1 N1 C13 C15 -17.7(6) . .
C1 N1 C13 C14 -4.7(6) . .
U1 N1 C13 C14 164.8(3) . .
C3 C2 C7 C9 53.0(5) . .
C1 C2 C7 C9 -125.7(5) . .
C3 C2 C7 C8 -68.6(5) . .
C1 C2 C7 C8 112.7(5) . .
C4 C5 C6 C1 -0.3(7) . .
C4 C5 C6 C10 176.5(4) . .
C5 C6 C1 C2 1.1(6) . .
C10 C6 C1 C2 -175.7(4) . .
C5 C6 C1 N1 -175.9(4) . .
C10 C6 C1 N1 7.3(6) . .
C3 C2 C1 C6 -1.1(6) . .
C7 C2 C1 C6 177.6(4) . .
C3 C2 C1 N1 175.9(4) . .
C7 C2 C1 N1 -5.4(6) . .
C13 N1 C1 C6 -100.5(5) . .
U1 N1 C1 C6 87.9(4) . .
C13 N1 C1 C2 82.5(5) . .
U1 N1 C1 C2 -89.2(4) . .
N1 C13 C15 C13 -12.5(10) . 4_575
C14 C13 C15 C13 165.2(5) . 4_575
C1 C2 C3 C4 0.4(7) . .
C7 C2 C3 C4 -178.4(4) . .
C5 C6 C10 C11 42.2(6) . .
C1 C6 C10 C11 -141.0(4) . .
C5 C6 C10 C12 -81.6(5) . .
C1 C6 C10 C12 95.2(5) . .
C18 N2 C16 N3 1.1(6) . .
U1 N2 C16 N3 -174.0(3) . .
C18 N2 C16 Fe -169.0(4) . .
U1 N2 C16 Fe 16.0(5) . .
N4 Fe C16 N3 95.3(5) . .
C16 Fe C16 N3 -131.6(4) 4_575 .
Cl Fe C16 N3 -16.5(5) . .
N4 Fe C16 N2 -97.4(4) . .
C16 Fe C16 N2 35.7(5) 4_575 .
Cl Fe C16 N2 150.9(3) . .
C21 N4 C20 N5 0.000(2) . .
Fe N4 C20 N5 180.000(1) . .
C22 N5 C20 N4 0.000(2) . .
C23 N5 C20 N4 180.000(2) . .
C2 C3 C4 C5 0.4(7) . .
C6 C5 C4 C3 -0.4(7) . .
N2 C16 N3 C17 -0.3(7) . .
Fe C16 N3 C17 168.6(5) . .
N2 C16 N3 C19 -179.9(6) . .
Fe C16 N3 C19 -11.0(9) . .
C16 N2 C18 C17 -1.5(7) . .
U1 N2 C18 C17 173.5(4) . .
C20 N4 C21 C22 0.000(2) . .
Fe N4 C21 C22 180.000(2) . .
C20 N5 C22 C21 0.000(2) . .
C23 N5 C22 C21 180.000(2) . .
N4 C21 C22 N5 0.000(2) . .
N2 C18 C17 N3 1.2(8) . .
C16 N3 C17 C18 -0.6(8) . .
C19 N3 C17 C18 179.0(7) . .
C24B O3 C24A C25A -3.3(11) . .
C24B O3 C24A C25A 176.7(11) 3_766 .
C24A O3 C24A C25A 33(4) 3_766 .
C24B O3 C24B C25B -98(22) 3_766 .
C24A O3 C24B C25B 168.3(12) 3_766 .
C24A O3 C24B C25B -11.7(12) . .
