#------------------------------------------------------------------------------
#$Date: 2019-11-17 08:29:16 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228860 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/97/1549791.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_1549791
loop_
_publ_author_name
'Faizova, Radmila'
'White, Sarah'
'Scopelliti, Rosario'
'Mazzanti, Marinella'
_publ_section_title
;
 The effect of iron binding on uranyl(v) stability.
;
_journal_issue                   38
_journal_name_full               'Chemical science'
_journal_page_first              7520
_journal_page_last               7527
_journal_paper_doi               10.1039/c8sc02099j
_journal_volume                  9
_journal_year                    2018
_chemical_formula_moiety         'C42 H42 Fe N7 O5 U, C5 H5 N, 0.5(C6 H14)'
_chemical_formula_sum            'C50 H54 Fe N8 O5 U'
_chemical_formula_weight         1140.89
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2018-05-09 deposited with the CCDC.
2018-08-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 118.260(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.5691(7)
_cell_length_b                   13.9341(3)
_cell_length_c                   19.6431(6)
_cell_measurement_reflns_used    17136
_cell_measurement_temperature    139.99(13)
_cell_measurement_theta_max      75.4570
_cell_measurement_theta_min      4.0390
_cell_volume                     4717.8(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Mercury 3.10 (CCDC, 2017)'
_computing_publication_material  'CIFTab (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      139.99(13)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2665
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      1.00  78.00   1.00    1.00    --   42.51 -99.00  60.00   77
  2  ω     37.00 131.00   1.00    2.00    --  109.26 -61.00 150.00   94
  3  ω     34.00  70.00   1.00    2.00    --  109.26 -94.00 120.00   36
  4  ω     35.00 109.00   1.00    2.00    --  109.26 -94.00  60.00   74
  5  ω     67.00 112.00   1.00    2.00    --  109.26-111.00 -60.00   45
  6  ω     37.00 116.00   1.00    2.00    --  109.26-111.00-180.00   79
  7  ω     33.00 134.00   1.00    2.00    --  109.26 -30.00-150.00  101
  8  ω     85.00 146.00   1.00    2.00    --  109.26  77.00-150.00   61
  9  ω    102.00 154.00   1.00    2.00    --  109.26 111.00-150.00   52
 10  ω    100.00 127.00   1.00    2.00    --  109.26 178.00  60.00   27
 11  ω     58.00 104.00   1.00    2.00    --  109.26 178.00 120.00   46
 12  ω     32.00 162.00   1.00    2.00    --  109.26 -15.00  30.00  130
 13  ω     33.00 110.00   1.00    2.00    --  109.26-111.00  30.00   77
 14  ω    -41.00  -3.00   1.00    1.00    --  -42.51 125.00-180.00   38
 15  ω    -68.00  -4.00   1.00    1.00    --  -42.51 125.00 -90.00   64
 16  ω    -85.00 -54.00   1.00    1.00    --  -42.51 125.00-180.00   31
 17  ω   -116.00 -18.00   1.00    1.00    --  -42.51 -37.00-180.00   98
 18  ω   -114.00 -24.00   1.00    1.00    --  -42.51 -37.00  90.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            34891
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         75.947
_diffrn_reflns_theta_min         4.073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    12.500
_exptl_absorpt_correction_T_max  0.390
_exptl_absorpt_correction_T_min  0.118
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic dark red'
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_description       plate
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.276
_exptl_crystal_size_mid          0.196
_exptl_crystal_size_min          0.116
_refine_diff_density_max         2.267
_refine_diff_density_min         -1.771
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         9657
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0326
_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)+(0.0605P)²+1.0751P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0858
_refine_ls_wR_factor_ref         0.0893
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8885
_reflns_number_total             9657
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8sc02099j2.cif
_cod_data_source_block           sw16
_cod_depositor_comments
'Adding full bibliography for 1549786--1549792.cif.'
_cod_database_code               1549791
_shelx_shelxl_version_number     2018/1
_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   0.130
_shelx_estimated_absorpt_t_max   0.325
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
U1 U 0.09307(2) 0.77395(2) 0.30997(2) 0.02526(6) Uani 1 1 d . .
Fe1 Fe 0.23058(3) 0.60563(4) 0.48187(3) 0.02778(12) Uani 1 1 d . .
O1 O 0.03284(16) 0.8336(2) 0.37711(16) 0.0349(6) Uani 1 1 d . .
O2 O 0.18837(16) 0.88853(19) 0.36619(16) 0.0337(6) Uani 1 1 d . .
O3 O 0.03355(17) 0.8464(2) 0.22376(17) 0.0404(6) Uani 1 1 d . .
O4 O 0.15757(15) 0.69440(18) 0.39754(14) 0.0292(5) Uani 1 1 d . .
O5 O 0.30558(16) 0.5156(2) 0.56406(16) 0.0372(6) Uani 1 1 d . .
N1 N -0.0425(2) 0.6945(3) 0.2576(2) 0.0454(9) Uani 1 1 d . .
N2 N 0.07631(18) 0.6099(2) 0.22897(17) 0.0303(6) Uani 1 1 d . .
N3 N 0.1818(2) 0.7684(2) 0.2449(2) 0.0298(7) Uani 1 1 d . .
N4 N 0.18413(18) 0.4793(2) 0.41259(18) 0.0306(6) Uani 1 1 d . .
N5 N 0.14264(19) 0.5869(2) 0.52284(18) 0.0330(7) Uani 1 1 d . .
N6 N 0.2812(2) 0.7277(2) 0.5654(2) 0.0359(8) Uani 1 1 d . .
N7 N 0.32057(18) 0.6315(2) 0.44340(18) 0.0319(6) Uani 1 1 d . .
C1 C -0.0294(2) 0.8283(3) 0.3846(2) 0.0315(7) Uani 1 1 d . .
C2 C -0.0351(2) 0.8841(3) 0.4418(2) 0.0388(9) Uani 1 1 d . .
H2 H 0.006704 0.924913 0.473930 0.047 Uiso 1 1 calc R U
C3 C -0.1006(3) 0.8803(4) 0.4518(3) 0.0495(11) Uani 1 1 d . .
H3 H -0.102837 0.918552 0.490683 0.059 Uiso 1 1 calc R U
C4 C -0.1627(3) 0.8218(4) 0.4060(3) 0.0551(12) Uani 1 1 d . .
H4 H -0.207042 0.819091 0.413718 0.066 Uiso 1 1 calc R U
C5 C -0.1591(3) 0.7678(3) 0.3493(3) 0.0455(11) Uani 1 1 d . .
H5 H -0.202160 0.728676 0.317115 0.055 Uiso 1 1 calc R U
C6 C -0.0935(2) 0.7684(3) 0.3373(3) 0.0335(8) Uani 1 1 d . .
C7 C -0.0970(3) 0.7096(3) 0.2742(3) 0.0425(9) Uani 1 1 d . .
H7 H -0.145244 0.679393 0.242001 0.051 Uiso 1 1 calc R U
C8 C -0.0629(3) 0.6474(4) 0.1822(3) 0.0481(10) Uani 1 1 d . .
H8A H -0.115132 0.618269 0.160959 0.058 Uiso 1 1 calc R U
H8B H -0.063902 0.695825 0.144891 0.058 Uiso 1 1 calc R U
C9 C -0.0055(2) 0.5729(3) 0.1932(2) 0.0407(9) Uani 1 1 d . .
H9A H -0.018757 0.543787 0.142490 0.049 Uiso 1 1 calc R U
H9B H -0.008628 0.521731 0.226661 0.049 Uiso 1 1 calc R U
C10 C 0.0945(2) 0.6383(3) 0.1667(2) 0.0364(8) Uani 1 1 d . .
H10A H 0.054387 0.683714 0.131571 0.044 Uiso 1 1 calc R U
H10B H 0.092307 0.580668 0.136205 0.044 Uiso 1 1 calc R U
C11 C 0.1736(3) 0.6848(3) 0.1962(2) 0.0372(8) Uani 1 1 d . .
H11A H 0.214366 0.637255 0.226541 0.045 Uiso 1 1 calc R U
H11B H 0.180876 0.705032 0.151816 0.045 Uiso 1 1 calc R U
C12 C 0.2175(2) 0.8410(3) 0.2363(2) 0.0321(8) Uani 1 1 d . .
H12 H 0.230963 0.836200 0.195853 0.039 Uiso 1 1 calc R U
C13 C 0.2400(2) 0.9296(3) 0.2808(2) 0.0319(7) Uani 1 1 d . .
C14 C 0.2805(2) 0.9976(3) 0.2610(2) 0.0373(8) Uani 1 1 d . .
H14 H 0.287903 0.985919 0.217240 0.045 Uiso 1 1 calc R U
C15 C 0.3099(2) 1.0807(3) 0.3027(3) 0.0396(9) Uani 1 1 d . .
H15 H 0.335780 1.126646 0.287305 0.048 Uiso 1 1 calc R U
C16 C 0.3007(2) 1.0957(3) 0.3683(3) 0.0399(9) Uani 1 1 d . .
H16 H 0.322590 1.151223 0.399167 0.048 Uiso 1 1 calc R U
C17 C 0.2604(2) 1.0313(3) 0.3889(2) 0.0360(8) Uani 1 1 d . .
H17 H 0.254800 1.043392 0.433604 0.043 Uiso 1 1 calc R U
C18 C 0.2270(2) 0.9475(3) 0.3451(2) 0.0302(7) Uani 1 1 d . .
C19 C 0.1314(2) 0.5350(3) 0.2780(2) 0.0320(7) Uani 1 1 d . .
H19A H 0.184389 0.562514 0.303828 0.038 Uiso 1 1 calc R U
H19B H 0.131246 0.481757 0.244564 0.038 Uiso 1 1 calc R U
C20 C 0.1126(2) 0.4947(3) 0.3396(2) 0.0316(7) Uani 1 1 d . .
H20A H 0.078502 0.540104 0.348174 0.038 Uiso 1 1 calc R U
H20B H 0.084467 0.433139 0.321428 0.038 Uiso 1 1 calc R U
C21 C 0.2047(2) 0.3925(3) 0.4322(2) 0.0358(8) Uani 1 1 d . .
H21 H 0.174153 0.344116 0.396716 0.043 Uiso 1 1 calc R U
C22 C 0.2708(2) 0.3603(3) 0.5039(2) 0.0355(8) Uani 1 1 d . .
C23 C 0.2865(3) 0.2610(3) 0.5116(3) 0.0467(11) Uani 1 1 d . .
H23 H 0.255889 0.219728 0.469523 0.056 Uiso 1 1 calc R U
C24 C 0.3447(3) 0.2220(3) 0.5779(4) 0.0520(13) Uani 1 1 d . .
H24 H 0.354513 0.154918 0.581626 0.062 Uiso 1 1 calc R U
C25 C 0.3888(3) 0.2820(4) 0.6392(4) 0.0534(13) Uani 1 1 d . .
H25 H 0.428564 0.255592 0.685737 0.064 Uiso 1 1 calc R U
C26 C 0.3759(3) 0.3800(4) 0.6339(3) 0.0466(10) Uani 1 1 d . .
H26 H 0.407599 0.419506 0.676789 0.056 Uiso 1 1 calc R U
C27 C 0.3166(2) 0.4235(3) 0.5660(2) 0.0369(8) Uani 1 1 d . .
C28 C 0.0888(2) 0.6550(3) 0.5101(2) 0.0355(8) Uani 1 1 d . .
H28 H 0.086701 0.709512 0.480142 0.043 Uiso 1 1 calc R U
C29 C 0.0366(2) 0.6489(3) 0.5389(2) 0.0387(9) Uani 1 1 d . .
H29 H -0.000803 0.697979 0.528390 0.046 Uiso 1 1 calc R U
C30 C 0.0396(3) 0.5705(3) 0.5831(2) 0.0410(9) Uani 1 1 d . .
H30 H 0.004992 0.565321 0.604296 0.049 Uiso 1 1 calc R U
C31 C 0.0934(3) 0.5002(3) 0.5960(2) 0.0398(9) Uani 1 1 d . .
H31 H 0.096375 0.445489 0.626099 0.048 Uiso 1 1 calc R U
C32 C 0.1435(2) 0.5095(3) 0.5647(2) 0.0357(8) Uani 1 1 d . .
H32 H 0.179753 0.459683 0.573103 0.043 Uiso 1 1 calc R U
C33 C 0.3380(3) 0.7099(4) 0.6369(3) 0.0440(10) Uani 1 1 d . .
H33 H 0.355085 0.645554 0.650478 0.053 Uiso 1 1 calc R U
C34 C 0.3731(3) 0.7809(5) 0.6921(3) 0.0617(16) Uani 1 1 d . .
H34 H 0.412842 0.765294 0.742403 0.074 Uiso 1 1 calc R U
C35 C 0.3491(3) 0.8748(5) 0.6725(3) 0.0652(16) Uani 1 1 d . .
H35 H 0.372682 0.925164 0.708815 0.078 Uiso 1 1 calc R U
C36 C 0.2901(4) 0.8941(4) 0.5991(3) 0.0614(14) Uani 1 1 d . .
H36 H 0.271815 0.957758 0.584163 0.074 Uiso 1 1 calc R U
C37 C 0.2585(3) 0.8194(3) 0.5480(3) 0.0502(11) Uani 1 1 d . .
H37 H 0.218200 0.833335 0.497527 0.060 Uiso 1 1 calc R U
C38 C 0.3681(2) 0.5610(3) 0.4449(2) 0.0367(8) Uani 1 1 d . .
H38 H 0.362417 0.499178 0.461930 0.044 Uiso 1 1 calc R U
C39 C 0.4249(2) 0.5740(3) 0.4229(2) 0.0398(9) Uani 1 1 d . .
H39 H 0.457178 0.522036 0.424696 0.048 Uiso 1 1 calc R U
C40 C 0.4340(2) 0.6641(3) 0.3982(2) 0.0419(9) Uani 1 1 d . .
H40 H 0.473086 0.675361 0.383485 0.050 Uiso 1 1 calc R U
C41 C 0.3850(3) 0.7372(3) 0.3956(3) 0.0402(9) Uani 1 1 d . .
H41 H 0.389139 0.799323 0.378078 0.048 Uiso 1 1 calc R U
C42 C 0.3296(2) 0.7184(3) 0.4190(2) 0.0354(9) Uani 1 1 d . .
H42 H 0.296577 0.769222 0.417676 0.042 Uiso 1 1 calc R U
N8 N 0.3990(3) 0.4121(3) 0.2698(2) 0.0545(10) Uani 1 1 d . .
C43 C 0.3387(3) 0.3935(4) 0.2815(3) 0.0506(11) Uani 1 1 d . .
H43 H 0.289071 0.416227 0.244573 0.061 Uiso 1 1 calc R U
C44 C 0.3442(3) 0.3430(4) 0.3444(3) 0.0557(12) Uani 1 1 d . .
H44 H 0.299617 0.332293 0.350733 0.067 Uiso 1 1 calc R U
C45 C 0.4159(3) 0.3082(4) 0.3979(3) 0.0572(13) Uani 1 1 d . .
H45 H 0.421510 0.273498 0.441856 0.069 Uiso 1 1 calc R U
C46 C 0.4790(3) 0.3249(3) 0.3864(3) 0.0524(12) Uani 1 1 d . .
H46 H 0.528864 0.300857 0.421411 0.063 Uiso 1 1 calc R U
C47 C 0.4672(3) 0.3777(4) 0.3222(3) 0.0529(11) Uani 1 1 d . .
H47 H 0.511036 0.390320 0.314893 0.063 Uiso 1 1 calc R U
C48 C 0.5097(3) 0.0289(4) 0.5362(3) 0.0498(11) Uani 1 1 d . .
H48A H 0.566774 0.036111 0.566177 0.060 Uiso 1 1 calc R U
H48B H 0.487093 0.093873 0.520925 0.060 Uiso 1 1 calc R U
C49 C 0.4803(3) -0.0161(5) 0.5875(3) 0.0642(14) Uani 1 1 d . .
H49A H 0.500500 -0.082425 0.600512 0.077 Uiso 1 1 calc R U
H49B H 0.422945 -0.019698 0.558731 0.077 Uiso 1 1 calc R U
C50 C 0.5047(3) 0.0404(6) 0.6621(3) 0.077(2) Uani 1 1 d . .
H50A H 0.559019 0.026323 0.698390 0.115 Uiso 1 1 calc R U
H50B H 0.471861 0.021954 0.685183 0.115 Uiso 1 1 calc R U
H50C H 0.498757 0.109274 0.650502 0.115 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 0.0181 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'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-6 -5 11 0.1093
2 -8 5 0.1039
11 -3 -9 0.0992
-1 7 -6 0.1213
-11 3 8 0.0726
-3 -9 4 0.1182
10 -1 2 0.0469
3 9 -3 0.1242
-10 0 -1 0.0565
5 -5 -11 0.1099
2 4 9 0.0809
-7 6 10 0.0771
-4 0 13 0.0883
-12 2 5 0.0579
-12 -2 8 0.0887
-7 -2 -6 0.0758
-7 -5 -4 0.0934
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
O3 U1 O4 177.12(12) . .
O3 U1 O1 93.24(12) . .
O4 U1 O1 89.59(11) . .
O3 U1 O2 94.43(12) . .
O4 U1 O2 86.06(10) . .
O1 U1 O2 89.60(9) . .
O3 U1 N1 77.65(14) . .
O4 U1 N1 102.86(13) . .
O1 U1 N1 71.10(11) . .
O2 U1 N1 158.43(11) . .
O3 U1 N3 80.96(12) . .
O4 U1 N3 96.54(10) . .
O1 U1 N3 159.32(10) . .
O2 U1 N3 71.23(10) . .
N1 U1 N3 126.02(11) . .
O3 U1 N2 94.27(12) . .
O4 U1 N2 83.41(10) . .
O1 U1 N2 133.45(10) . .
O2 U1 N2 135.31(10) . .
N1 U1 N2 65.89(11) . .
N3 U1 N2 67.06(10) . .
O4 Fe1 O5 177.97(12) . .
O4 Fe1 N4 93.42(11) . .
O5 Fe1 N4 85.79(12) . .
O4 Fe1 N5 90.03(11) . .
O5 Fe1 N5 91.80(12) . .
N4 Fe1 N5 88.01(12) . .
O4 Fe1 N6 91.79(12) . .
O5 Fe1 N6 89.11(13) . .
N4 Fe1 N6 173.73(13) . .
N5 Fe1 N6 88.52(13) . .
O4 Fe1 N7 89.36(11) . .
O5 Fe1 N7 88.85(12) . .
N4 Fe1 N7 94.72(12) . .
N5 Fe1 N7 177.24(12) . .
N6 Fe1 N7 88.81(12) . .
C1 O1 U1 144.0(3) . .
C18 O2 U1 137.9(2) . .
U1 O4 Fe1 173.47(15) . .
C27 O5 Fe1 133.2(3) . .
C7 N1 C8 117.6(4) . .
C7 N1 U1 130.7(3) . .
C8 N1 U1 108.9(3) . .
C10 N2 C19 109.8(3) . .
C10 N2 C9 109.0(3) . .
C19 N2 C9 110.4(3) . .
C10 N2 U1 104.5(2) . .
C19 N2 U1 111.3(2) . .
C9 N2 U1 111.7(2) . .
C12 N3 C11 115.9(3) . .
C12 N3 U1 125.0(3) . .
C11 N3 U1 116.8(2) . .
C21 N4 C20 116.9(3) . .
C21 N4 Fe1 127.5(3) . .
C20 N4 Fe1 114.8(2) . .
C28 N5 C32 117.2(3) . .
C28 N5 Fe1 121.2(3) . .
C32 N5 Fe1 121.5(3) . .
C33 N6 C37 116.9(4) . .
C33 N6 Fe1 119.1(3) . .
C37 N6 Fe1 123.9(3) . .
C38 N7 C42 117.4(4) . .
C38 N7 Fe1 121.3(3) . .
C42 N7 Fe1 121.3(3) . .
O1 C1 C2 119.4(4) . .
O1 C1 C6 122.9(4) . .
C2 C1 C6 117.7(4) . .
C3 C2 C1 121.2(4) . .
C3 C2 H2 119.4 . .
C1 C2 H2 119.4 . .
C4 C3 C2 121.1(4) . .
C4 C3 H3 119.4 . .
C2 C3 H3 119.4 . .
C5 C4 C3 118.9(4) . .
C5 C4 H4 120.6 . .
C3 C4 H4 120.6 . .
C4 C5 C6 122.1(5) . .
C4 C5 H5 118.9 . .
C6 C5 H5 118.9 . .
C5 C6 C1 118.9(4) . .
C5 C6 C7 117.2(4) . .
C1 C6 C7 123.8(4) . .
N1 C7 C6 127.0(4) . .
N1 C7 H7 116.5 . .
C6 C7 H7 116.5 . .
C9 C8 N1 109.8(4) . .
C9 C8 H8A 109.7 . .
N1 C8 H8A 109.7 . .
C9 C8 H8B 109.7 . .
N1 C8 H8B 109.7 . .
H8A C8 H8B 108.2 . .
C8 C9 N2 113.4(4) . .
C8 C9 H9A 108.9 . .
N2 C9 H9A 108.9 . .
C8 C9 H9B 108.9 . .
N2 C9 H9B 108.9 . .
H9A C9 H9B 107.7 . .
N2 C10 C11 113.5(3) . .
N2 C10 H10A 108.9 . .
C11 C10 H10A 108.9 . .
N2 C10 H10B 108.9 . .
C11 C10 H10B 108.9 . .
H10A C10 H10B 107.7 . .
N3 C11 C10 111.5(3) . .
N3 C11 H11A 109.3 . .
C10 C11 H11A 109.3 . .
N3 C11 H11B 109.3 . .
C10 C11 H11B 109.3 . .
H11A C11 H11B 108.0 . .
N3 C12 C13 128.1(4) . .
N3 C12 H12 116.0 . .
C13 C12 H12 116.0 . .
C14 C13 C18 119.3(4) . .
C14 C13 C12 117.1(4) . .
C18 C13 C12 123.5(3) . .
C15 C14 C13 122.3(4) . .
C15 C14 H14 118.9 . .
C13 C14 H14 118.9 . .
C14 C15 C16 118.3(4) . .
C14 C15 H15 120.8 . .
C16 C15 H15 120.8 . .
C17 C16 C15 120.9(4) . .
C17 C16 H16 119.5 . .
C15 C16 H16 119.5 . .
C16 C17 C18 121.6(4) . .
C16 C17 H17 119.2 . .
C18 C17 H17 119.2 . .
O2 C18 C17 119.7(4) . .
O2 C18 C13 122.9(3) . .
C17 C18 C13 117.4(3) . .
N2 C19 C20 113.5(3) . .
N2 C19 H19A 108.9 . .
C20 C19 H19A 108.9 . .
N2 C19 H19B 108.9 . .
C20 C19 H19B 108.9 . .
H19A C19 H19B 107.7 . .
N4 C20 C19 110.5(3) . .
N4 C20 H20A 109.5 . .
C19 C20 H20A 109.5 . .
N4 C20 H20B 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 108.1 . .
N4 C21 C22 126.3(4) . .
N4 C21 H21 116.9 . .
C22 C21 H21 116.9 . .
C23 C22 C27 119.9(4) . .
C23 C22 C21 117.0(4) . .
C27 C22 C21 123.1(4) . .
C24 C23 C22 122.0(5) . .
C24 C23 H23 119.0 . .
C22 C23 H23 119.0 . .
C23 C24 C25 118.9(4) . .
C23 C24 H24 120.6 . .
C25 C24 H24 120.6 . .
C24 C25 C26 121.0(5) . .
C24 C25 H25 119.5 . .
C26 C25 H25 119.5 . .
C25 C26 C27 122.0(5) . .
C25 C26 H26 119.0 . .
C27 C26 H26 119.0 . .
O5 C27 C26 119.9(4) . .
O5 C27 C22 123.9(4) . .
C26 C27 C22 116.2(4) . .
N5 C28 C29 122.9(4) . .
N5 C28 H28 118.6 . .
C29 C28 H28 118.6 . .
C30 C29 C28 119.1(4) . .
C30 C29 H29 120.5 . .
C28 C29 H29 120.5 . .
C31 C30 C29 118.8(4) . .
C31 C30 H30 120.6 . .
C29 C30 H30 120.6 . .
C30 C31 C32 119.6(4) . .
C30 C31 H31 120.2 . .
C32 C31 H31 120.2 . .
N5 C32 C31 122.4(4) . .
N5 C32 H32 118.8 . .
C31 C32 H32 118.8 . .
N6 C33 C34 123.1(5) . .
N6 C33 H33 118.4 . .
C34 C33 H33 118.4 . .
C35 C34 C33 118.8(5) . .
C35 C34 H34 120.6 . .
C33 C34 H34 120.6 . .
C36 C35 C34 118.7(5) . .
C36 C35 H35 120.7 . .
C34 C35 H35 120.7 . .
C37 C36 C35 118.7(6) . .
C37 C36 H36 120.6 . .
C35 C36 H36 120.6 . .
N6 C37 C36 123.8(5) . .
N6 C37 H37 118.1 . .
C36 C37 H37 118.1 . .
N7 C38 C39 123.3(4) . .
N7 C38 H38 118.3 . .
C39 C38 H38 118.3 . .
C38 C39 C40 118.9(4) . .
C38 C39 H39 120.6 . .
C40 C39 H39 120.6 . .
C41 C40 C39 118.5(4) . .
C41 C40 H40 120.8 . .
C39 C40 H40 120.8 . .
C40 C41 C42 119.1(4) . .
C40 C41 H41 120.4 . .
C42 C41 H41 120.4 . .
N7 C42 C41 122.8(4) . .
N7 C42 H42 118.6 . .
C41 C42 H42 118.6 . .
C47 N8 C43 116.3(4) . .
N8 C43 C44 123.6(5) . .
N8 C43 H43 118.2 . .
C44 C43 H43 118.2 . .
C43 C44 C45 118.7(5) . .
C43 C44 H44 120.7 . .
C45 C44 H44 120.7 . .
C46 C45 C44 118.9(5) . .
C46 C45 H45 120.6 . .
C44 C45 H45 120.6 . .
C45 C46 C47 117.7(5) . .
C45 C46 H46 121.1 . .
C47 C46 H46 121.1 . .
N8 C47 C46 124.8(5) . .
N8 C47 H47 117.6 . .
C46 C47 H47 117.6 . .
C49 C48 C48 113.4(6) . 3_656
C49 C48 H48A 108.9 . .
C48 C48 H48A 108.9 3_656 .
C49 C48 H48B 108.9 . .
C48 C48 H48B 108.9 3_656 .
H48A C48 H48B 107.7 . .
C48 C49 C50 112.3(5) . .
C48 C49 H49A 109.1 . .
C50 C49 H49A 109.1 . .
C48 C49 H49B 109.1 . .
C50 C49 H49B 109.1 . .
H49A C49 H49B 107.9 . .
C49 C50 H50A 109.5 . .
C49 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C49 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O3 1.837(3) .
U1 O4 1.930(2) .
U1 O1 2.300(3) .
U1 O2 2.301(3) .
U1 N1 2.595(4) .
U1 N3 2.598(3) .
U1 N2 2.715(3) .
Fe1 O4 2.018(3) .
Fe1 O5 2.023(3) .
Fe1 N4 2.147(3) .
Fe1 N5 2.234(3) .
Fe1 N6 2.242(3) .
Fe1 N7 2.250(3) .
O1 C1 1.297(5) .
O2 C18 1.309(4) .
O5 C27 1.299(5) .
N1 C7 1.272(6) .
N1 C8 1.492(6) .
N2 C10 1.482(5) .
N2 C19 1.482(5) .
N2 C9 1.503(5) .
N3 C12 1.286(5) .
N3 C11 1.467(5) .
N4 C21 1.275(5) .
N4 C20 1.470(5) .
N5 C28 1.350(5) .
N5 C32 1.351(5) .
N6 C33 1.339(6) .
N6 C37 1.342(6) .
N7 C38 1.343(5) .
N7 C42 1.345(5) .
C1 C2 1.412(6) .
C1 C6 1.424(6) .
C2 C3 1.386(6) .
C2 H2 0.9500 .
C3 C4 1.384(8) .
C3 H3 0.9500 .
C4 C5 1.374(7) .
C4 H4 0.9500 .
C5 C6 1.411(6) .
C5 H5 0.9500 .
C6 C7 1.460(6) .
C7 H7 0.9500 .
C8 C9 1.468(6) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 C11 1.515(6) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 C13 1.455(6) .
C12 H12 0.9500 .
C13 C14 1.404(5) .
C13 C18 1.424(5) .
C14 C15 1.377(6) .
C14 H14 0.9500 .
C15 C16 1.400(6) .
C15 H15 0.9500 .
C16 C17 1.376(6) .
C16 H16 0.9500 .
C17 C18 1.413(6) .
C17 H17 0.9500 .
C19 C20 1.528(5) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C22 1.460(6) .
C21 H21 0.9500 .
C22 C23 1.410(6) .
C22 C27 1.426(6) .
C23 C24 1.373(7) .
C23 H23 0.9500 .
C24 C25 1.382(9) .
C24 H24 0.9500 .
C25 C26 1.384(7) .
C25 H25 0.9500 .
C26 C27 1.423(6) .
C26 H26 0.9500 .
C28 C29 1.386(6) .
C28 H28 0.9500 .
C29 C30 1.378(6) .
C29 H29 0.9500 .
C30 C31 1.372(7) .
C30 H30 0.9500 .
C31 C32 1.387(6) .
C31 H31 0.9500 .
C32 H32 0.9500 .
C33 C34 1.385(7) .
C33 H33 0.9500 .
C34 C35 1.382(9) .
C34 H34 0.9500 .
C35 C36 1.381(9) .
C35 H35 0.9500 .
C36 C37 1.373(7) .
C36 H36 0.9500 .
C37 H37 0.9500 .
C38 C39 1.381(6) .
C38 H38 0.9500 .
C39 C40 1.388(7) .
C39 H39 0.9500 .
C40 C41 1.384(7) .
C40 H40 0.9500 .
C41 C42 1.387(6) .
C41 H41 0.9500 .
C42 H42 0.9500 .
N8 C47 1.330(7) .
N8 C43 1.331(7) .
C43 C44 1.380(7) .
C43 H43 0.9500 .
C44 C45 1.382(8) .
C44 H44 0.9500 .
C45 C46 1.375(8) .
C45 H45 0.9500 .
C46 C47 1.384(7) .
C46 H46 0.9500 .
C47 H47 0.9500 .
C48 C49 1.513(8) .
C48 C48 1.517(10) 3_656
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C49 C50 1.528(8) .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 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
U1 O1 C1 C2 177.8(3) .
U1 O1 C1 C6 -2.4(7) .
O1 C1 C2 C3 -179.8(4) .
C6 C1 C2 C3 0.3(6) .
C1 C2 C3 C4 -0.1(7) .
C2 C3 C4 C5 -0.8(8) .
C3 C4 C5 C6 1.4(8) .
C4 C5 C6 C1 -1.1(7) .
C4 C5 C6 C7 -178.7(5) .
O1 C1 C6 C5 -179.6(4) .
C2 C1 C6 C5 0.3(6) .
O1 C1 C6 C7 -2.2(6) .
C2 C1 C6 C7 177.7(4) .
C8 N1 C7 C6 -168.7(4) .
U1 N1 C7 C6 -9.7(8) .
C5 C6 C7 N1 -174.2(5) .
C1 C6 C7 N1 8.4(8) .
C7 N1 C8 C9 -135.8(5) .
U1 N1 C8 C9 60.9(4) .
N1 C8 C9 N2 -56.6(5) .
C10 N2 C9 C8 -91.8(4) .
C19 N2 C9 C8 147.5(4) .
U1 N2 C9 C8 23.2(4) .
C19 N2 C10 C11 -63.9(4) .
C9 N2 C10 C11 175.1(3) .
U1 N2 C10 C11 55.6(3) .
C12 N3 C11 C10 -140.5(4) .
U1 N3 C11 C10 23.4(4) .
N2 C10 C11 N3 -56.0(4) .
C11 N3 C12 C13 -174.2(4) .
U1 N3 C12 C13 23.4(6) .
N3 C12 C13 C14 178.5(4) .
N3 C12 C13 C18 2.4(6) .
C18 C13 C14 C15 1.5(6) .
C12 C13 C14 C15 -174.9(4) .
C13 C14 C15 C16 1.9(6) .
C14 C15 C16 C17 -2.8(6) .
C15 C16 C17 C18 0.3(6) .
U1 O2 C18 C17 156.3(3) .
U1 O2 C18 C13 -26.2(6) .
C16 C17 C18 O2 -179.3(4) .
C16 C17 C18 C13 3.1(6) .
C14 C13 C18 O2 178.6(3) .
C12 C13 C18 O2 -5.3(6) .
C14 C13 C18 C17 -3.9(5) .
C12 C13 C18 C17 172.2(3) .
C10 N2 C19 C20 -174.8(3) .
C9 N2 C19 C20 -54.6(4) .
U1 N2 C19 C20 70.0(3) .
C21 N4 C20 C19 -108.7(4) .
Fe1 N4 C20 C19 80.8(3) .
N2 C19 C20 N4 -140.3(3) .
C20 N4 C21 C22 -176.3(4) .
Fe1 N4 C21 C22 -7.3(6) .
N4 C21 C22 C23 -175.6(4) .
N4 C21 C22 C27 7.2(7) .
C27 C22 C23 C24 0.6(7) .
C21 C22 C23 C24 -176.7(4) .
C22 C23 C24 C25 0.5(8) .
C23 C24 C25 C26 -1.2(8) .
C24 C25 C26 C27 0.7(8) .
Fe1 O5 C27 C26 179.5(3) .
Fe1 O5 C27 C22 -2.3(6) .
C25 C26 C27 O5 178.6(4) .
C25 C26 C27 C22 0.4(7) .
C23 C22 C27 O5 -179.2(4) .
C21 C22 C27 O5 -2.1(6) .
C23 C22 C27 C26 -1.0(6) .
C21 C22 C27 C26 176.1(4) .
C32 N5 C28 C29 1.0(6) .
Fe1 N5 C28 C29 -175.7(3) .
N5 C28 C29 C30 0.6(6) .
C28 C29 C30 C31 -1.2(6) .
C29 C30 C31 C32 0.2(6) .
C28 N5 C32 C31 -1.9(6) .
Fe1 N5 C32 C31 174.7(3) .
C30 C31 C32 N5 1.4(6) .
C37 N6 C33 C34 0.1(7) .
Fe1 N6 C33 C34 179.5(4) .
N6 C33 C34 C35 -0.7(8) .
C33 C34 C35 C36 1.1(9) .
C34 C35 C36 C37 -1.0(8) .
C33 N6 C37 C36 0.1(7) .
Fe1 N6 C37 C36 -179.3(4) .
C35 C36 C37 N6 0.4(8) .
C42 N7 C38 C39 0.1(6) .
Fe1 N7 C38 C39 -179.0(3) .
N7 C38 C39 C40 0.3(6) .
C38 C39 C40 C41 -0.9(6) .
C39 C40 C41 C42 1.2(7) .
C38 N7 C42 C41 0.2(6) .
Fe1 N7 C42 C41 179.3(3) .
C40 C41 C42 N7 -0.8(7) .
C47 N8 C43 C44 1.1(8) .
N8 C43 C44 C45 -1.0(8) .
C43 C44 C45 C46 -0.3(8) .
C44 C45 C46 C47 1.4(8) .
C43 N8 C47 C46 0.1(8) .
C45 C46 C47 N8 -1.3(8) .
C48 C48 C49 C50 176.7(5) 3_656
