#------------------------------------------------------------------------------
#$Date: 2015-07-05 11:11:17 +0300 (Sun, 05 Jul 2015) $
#$Revision: 140082 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/30/4343077.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_4343077
loop_
_publ_author_name
'Camp, Clément'
'Chatelain, Lucile'
'Mougel, Victor'
'Pécaut, Jacques'
'Mazzanti, Marinella'
_publ_section_title
;
 Ferrocene-Based Tetradentate Schiff Bases as Supporting Ligands in
 Uranium Chemistry.
;
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5774
_journal_page_last               5783
_journal_paper_doi               10.1021/acs.inorgchem.5b00467
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C123 H121 Fe2 K2 N11 O16 U'
_chemical_formula_weight         2437.24
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                111.275(3)
_cell_angle_beta                 109.039(3)
_cell_angle_gamma                105.703(3)
_cell_formula_units_Z            1
_cell_length_a                   14.5470(5)
_cell_length_b                   15.1229(5)
_cell_length_c                   15.6904(5)
_cell_measurement_reflns_used    13005
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.4984
_cell_measurement_theta_min      3.5663
_cell_volume                     2728.0(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 15.9653
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega  -25.00   68.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       25.8739  -99.0000 -180.0000 93

  2 omega    5.00   68.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       25.8739  -99.0000   90.0000 63

  3 omega  -19.00   68.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       25.8739  -99.0000  -30.0000 87

  4 omega  -41.00   92.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       25.8739    0.0000  -30.0000 133

  5 omega  -47.00    3.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.4364  -77.0000 -180.0000 50

  6 omega  -98.00    3.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.4364  -77.0000  120.0000 101

  7 omega  -98.00    3.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.4364  -77.0000    0.0000 101

  8 omega  -51.00   41.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.4364   37.0000  -90.0000 92

  9 omega  -65.00    3.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.4364  -77.0000  -90.0000 68

 10 omega  -98.00  -68.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.4364  -77.0000 -180.0000 30

 11 omega  -98.00    3.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.4364  -77.0000  -60.0000 101

 12 omega  -96.00   -6.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.4364  -57.0000   30.0000 90

;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_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  0.0763
_diffrn_reflns_av_sigmaI/netI    0.0817
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            65344
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         3.57
_exptl_absorpt_coefficient_mu    1.892
_exptl_absorpt_correction_T_max  0.8305
_exptl_absorpt_correction_T_min  0.2770
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1246
_exptl_crystal_size_max          0.91
_exptl_crystal_size_mid          0.59
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.109
_refine_diff_density_min         -1.086
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     700
_refine_ls_number_reflns         16651
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1151
_refine_ls_R_factor_gt           0.0633
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0612P)²+2.4440P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1285
_refine_ls_wR_factor_ref         0.1499
_reflns_number_gt                10674
_reflns_number_total             16651
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00467_si_002.cif
_cod_data_source_block           6
_cod_depositor_comments
'Adding full bibliography for 4343074--4343078.cif.'
_cod_original_cell_volume        2727.99(15)
_cod_database_code               4343077
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.5000 1.0000 0.5000 0.04203(10) Uani 1 2 d S . .
Fe1 Fe 0.64586(5) 0.74873(5) 0.52160(4) 0.03832(16) Uani 1 1 d . . .
N1 N 0.4614(3) 0.7752(3) 0.5748(3) 0.0433(9) Uani 1 1 d . . .
H1 H 0.4695 0.8266 0.6306 0.052 Uiso 1 1 calc R . .
N2 N 0.4921(3) 0.8300(3) 0.4279(3) 0.0351(8) Uani 1 1 d . . .
O1 O 0.4294(3) 0.9557(2) 0.5953(2) 0.0458(8) Uani 1 1 d . . .
O2 O 0.3330(2) 0.9035(2) 0.3681(2) 0.0415(7) Uani 1 1 d . . .
C1 C 0.3289(4) 0.8890(4) 0.5627(3) 0.0417(11) Uani 1 1 d . . .
C2 C 0.2613(5) 0.9272(4) 0.5916(4) 0.0517(13) Uani 1 1 d . . .
H2 H 0.2881 1.0007 0.6364 0.062 Uiso 1 1 calc R . .
C3 C 0.1556(5) 0.8597(5) 0.5562(5) 0.0625(15) Uani 1 1 d . . .
H3 H 0.1103 0.8869 0.5773 0.075 Uiso 1 1 calc R . .
C4 C 0.1151(5) 0.7529(5) 0.4902(5) 0.0627(15) Uani 1 1 d . . .
H4 H 0.0414 0.7068 0.4636 0.075 Uiso 1 1 calc R . .
C5 C 0.1831(4) 0.7132(4) 0.4630(4) 0.0546(14) Uani 1 1 d . . .
H5 H 0.1553 0.6395 0.4182 0.066 Uiso 1 1 calc R . .
C6 C 0.2908(4) 0.7793(4) 0.5000(3) 0.0433(11) Uani 1 1 d . . .
C7 C 0.3647(4) 0.7310(3) 0.4764(3) 0.0412(10) Uani 1 1 d . . .
H7 H 0.3262 0.6541 0.4523 0.049 Uiso 1 1 calc R . .
C8 C 0.5410(4) 0.7402(3) 0.5844(3) 0.0411(11) Uani 1 1 d . . .
C9 C 0.6517(4) 0.8046(4) 0.6634(3) 0.0476(12) Uani 1 1 d . . .
H9 H 0.6833 0.8809 0.7164 0.057 Uiso 1 1 calc R . .
C10 C 0.7092(5) 0.7415(4) 0.6546(4) 0.0503(12) Uani 1 1 d . . .
H10 H 0.7877 0.7656 0.7001 0.060 Uiso 1 1 calc R . .
C11 C 0.6356(5) 0.6393(4) 0.5701(4) 0.0538(13) Uani 1 1 d . . .
H11 H 0.6527 0.5780 0.5448 0.065 Uiso 1 1 calc R . .
C12 C 0.5326(4) 0.6388(4) 0.5266(4) 0.0469(12) Uani 1 1 d . . .
H12 H 0.4652 0.5769 0.4650 0.056 Uiso 1 1 calc R . .
C13 C 0.6906(4) 0.8780(3) 0.5050(3) 0.0413(11) Uani 1 1 d . . .
H13 H 0.7177 0.9523 0.5602 0.050 Uiso 1 1 calc R . .
C14 C 0.7566(4) 0.8267(4) 0.4894(4) 0.0468(11) Uani 1 1 d . . .
H14 H 0.8372 0.8583 0.5308 0.056 Uiso 1 1 calc R . .
C15 C 0.6877(4) 0.7214(4) 0.4059(4) 0.0498(12) Uani 1 1 d . . .
H15 H 0.7113 0.6660 0.3779 0.060 Uiso 1 1 calc R . .
C16 C 0.5795(4) 0.7090(4) 0.3698(3) 0.0438(11) Uani 1 1 d . . .
H16 H 0.5138 0.6424 0.3121 0.053 Uiso 1 1 calc R . .
C17 C 0.5788(4) 0.8069(3) 0.4308(3) 0.0376(10) Uani 1 1 d . . .
C18 C 0.3905(4) 0.7370(3) 0.3874(3) 0.0398(10) Uani 1 1 d . . .
H18 H 0.4053 0.6748 0.3586 0.048 Uiso 1 1 calc R . .
C19 C 0.2970(3) 0.7215(3) 0.2959(3) 0.0361(9) Uani 1 1 d . . .
C20 C 0.2328(4) 0.6203(4) 0.2095(4) 0.0443(11) Uani 1 1 d . . .
H20 H 0.2469 0.5635 0.2125 0.053 Uiso 1 1 calc R . .
C21 C 0.1495(4) 0.5994(4) 0.1198(4) 0.0542(13) Uani 1 1 d . . .
H21 H 0.1084 0.5297 0.0620 0.065 Uiso 1 1 calc R . .
C22 C 0.1266(4) 0.6809(4) 0.1150(4) 0.0532(13) Uani 1 1 d . . .
H22 H 0.0685 0.6674 0.0544 0.064 Uiso 1 1 calc R . .
C23 C 0.1892(4) 0.7825(4) 0.1994(4) 0.0440(11) Uani 1 1 d . . .
H23 H 0.1742 0.8387 0.1955 0.053 Uiso 1 1 calc R . .
C24 C 0.2741(4) 0.8041(3) 0.2905(3) 0.0369(10) Uani 1 1 d . . .
K1 K 0.55497(9) 0.25245(8) 0.06874(7) 0.0422(2) Uani 1 1 d . . .
O31 O 0.5105(4) 0.4006(3) 0.2023(3) 0.0623(11) Uani 1 1 d . . .
O32 O 0.4508(3) 0.3704(3) 0.0172(3) 0.0559(9) Uani 1 1 d . . .
O33 O 0.5010(3) 0.2321(3) -0.1211(2) 0.0468(8) Uani 1 1 d . . .
O34 O 0.6118(3) 0.1253(2) -0.0560(2) 0.0454(8) Uani 1 1 d . . .
O35 O 0.6855(3) 0.1669(3) 0.1345(3) 0.0557(9) Uani 1 1 d . . .
O36 O 0.6419(4) 0.3110(3) 0.2712(3) 0.0672(11) Uani 1 1 d . . .
C31 C 0.4067(6) 0.3873(4) 0.1510(5) 0.0614(16) Uani 1 1 d . . .
C32 C 0.3355(8) 0.3857(5) 0.1924(7) 0.085(2) Uani 1 1 d . . .
H32 H 0.3580 0.3971 0.2611 0.102 Uiso 1 1 calc R . .
C33 C 0.2313(9) 0.3673(6) 0.1320(11) 0.114(4) Uani 1 1 d . . .
H33 H 0.1813 0.3643 0.1588 0.137 Uiso 1 1 calc R . .
C34 C 0.2000(7) 0.3533(6) 0.0342(10) 0.102(3) Uani 1 1 d . . .
H34 H 0.1284 0.3410 -0.0066 0.123 Uiso 1 1 calc R . .
C35 C 0.2720(6) 0.3571(5) -0.0059(7) 0.080(2) Uani 1 1 d . . .
H35 H 0.2503 0.3492 -0.0733 0.096 Uiso 1 1 calc R . .
C36 C 0.3748(5) 0.3723(4) 0.0518(5) 0.0604(15) Uani 1 1 d . . .
C37 C 0.4166(6) 0.3445(6) -0.0896(5) 0.0708(17) Uani 1 1 d . . .
H37A H 0.4054 0.4027 -0.0991 0.085 Uiso 1 1 calc R . .
H37B H 0.3474 0.2793 -0.1357 0.085 Uiso 1 1 calc R . .
C38 C 0.5020(5) 0.3285(5) -0.1160(4) 0.0611(15) Uani 1 1 d . . .
H38A H 0.4877 0.3247 -0.1837 0.073 Uiso 1 1 calc R . .
H38B H 0.5737 0.3884 -0.0624 0.073 Uiso 1 1 calc R . .
C39 C 0.5689(4) 0.2027(4) -0.1615(4) 0.0500(12) Uani 1 1 d . . .
H39A H 0.6440 0.2599 -0.1182 0.060 Uiso 1 1 calc R . .
H39B H 0.5429 0.1912 -0.2331 0.060 Uiso 1 1 calc R . .
C40 C 0.5672(4) 0.1037(4) -0.1617(3) 0.0505(12) Uani 1 1 d . . .
H40A H 0.4919 0.0471 -0.2026 0.061 Uiso 1 1 calc R . .
H40B H 0.6107 0.0797 -0.1935 0.061 Uiso 1 1 calc R . .
C41 C 0.6310(4) 0.0477(4) -0.0375(4) 0.0438(11) Uani 1 1 d . . .
C42 C 0.6142(5) -0.0468(4) -0.1126(5) 0.0577(14) Uani 1 1 d . . .
H42 H 0.5843 -0.0641 -0.1834 0.069 Uiso 1 1 calc R . .
C43 C 0.6415(5) -0.1169(4) -0.0839(6) 0.0739(19) Uani 1 1 d . . .
H43 H 0.6311 -0.1819 -0.1352 0.089 Uiso 1 1 calc R . .
C44 C 0.6826(5) -0.0932(5) 0.0167(7) 0.0752(19) Uani 1 1 d . . .
H44 H 0.7017 -0.1413 0.0352 0.090 Uiso 1 1 calc R . .
C45 C 0.6973(4) 0.0000(4) 0.0928(5) 0.0559(14) Uani 1 1 d . . .
H45 H 0.7245 0.0151 0.1629 0.067 Uiso 1 1 calc R . .
C46 C 0.6717(4) 0.0713(4) 0.0658(4) 0.0503(12) Uani 1 1 d . . .
C47 C 0.7206(6) 0.1917(5) 0.2409(4) 0.0740(18) Uani 1 1 d . . .
H47A H 0.7885 0.1849 0.2682 0.089 Uiso 1 1 calc R . .
H47B H 0.6646 0.1424 0.2459 0.089 Uiso 1 1 calc R . .
C48 C 0.7393(7) 0.3035(6) 0.3028(4) 0.085(2) Uani 1 1 d . . .
H48A H 0.7714 0.3255 0.3775 0.102 Uiso 1 1 calc R . .
H48B H 0.7909 0.3516 0.2928 0.102 Uiso 1 1 calc R . .
C49 C 0.6508(7) 0.4095(5) 0.3386(4) 0.078(2) Uani 1 1 d . . .
H49A H 0.7030 0.4678 0.3392 0.094 Uiso 1 1 calc R . .
H49B H 0.6777 0.4210 0.4102 0.094 Uiso 1 1 calc R . .
C50 C 0.5439(7) 0.4088(5) 0.3022(5) 0.079(2) Uani 1 1 d . . .
H50A H 0.4908 0.3481 0.2979 0.095 Uiso 1 1 calc R . .
H50B H 0.5477 0.4747 0.3517 0.095 Uiso 1 1 calc R . .
N61 N 0.7412(4) 0.4250(4) 0.1335(4) 0.0656(13) Uani 1 1 d . . .
C61 C 0.7600(6) 0.5221(5) 0.1928(5) 0.0725(18) Uani 1 1 d . . .
H61 H 0.7029 0.5304 0.2062 0.087 Uiso 1 1 calc R . .
C62 C 0.8484(8) 0.6084(6) 0.2354(6) 0.098(3) Uani 1 1 d . . .
H62 H 0.8544 0.6756 0.2774 0.118 Uiso 1 1 calc R . .
C63 C 0.9335(7) 0.5990(7) 0.2173(6) 0.100(3) Uani 1 1 d . . .
H63 H 0.9996 0.6595 0.2467 0.120 Uiso 1 1 calc R . .
C64 C 0.9194(6) 0.5017(7) 0.1569(6) 0.097(3) Uani 1 1 d . . .
H64 H 0.9749 0.4918 0.1412 0.117 Uiso 1 1 calc R . .
C65 C 0.8231(6) 0.4165(6) 0.1182(5) 0.083(2) Uani 1 1 d . . .
H65 H 0.8151 0.3477 0.0783 0.099 Uiso 1 1 calc R . .
N62 N 0.8451(5) 0.9125(5) 0.2426(5) 0.0860(18) Uani 1 1 d . . .
C66 C 0.8662(6) 0.8960(5) 0.3215(5) 0.0709(17) Uani 1 1 d . . .
H66 H 0.8141 0.8872 0.3455 0.085 Uiso 1 1 calc R . .
C67 C 0.9586(6) 0.8907(5) 0.3709(5) 0.0765(19) Uani 1 1 d . . .
H67 H 0.9687 0.8758 0.4262 0.092 Uiso 1 1 calc R . .
C68 C 1.0357(6) 0.9067(5) 0.3417(6) 0.086(2) Uani 1 1 d . . .
H68 H 1.1009 0.9031 0.3752 0.104 Uiso 1 1 calc R . .
C69 C 1.0174(6) 0.9280(6) 0.2633(6) 0.084(2) Uani 1 1 d . . .
H69 H 1.0707 0.9413 0.2413 0.101 Uiso 1 1 calc R . .
C70 C 0.9234(7) 0.9303(6) 0.2164(6) 0.086(2) Uani 1 1 d . . .
H70 H 0.9124 0.9456 0.1612 0.103 Uiso 1 1 calc R . .
N63 N 0.9039(9) 0.6615(12) 0.5833(12) 0.192(5) Uani 1 1 d . . .
C71 C 0.8907(12) 0.5852(10) 0.6099(11) 0.190(7) Uani 1 1 d . . .
H71 H 0.8445 0.5138 0.5565 0.229 Uiso 1 1 calc R . .
C72 C 0.9354(15) 0.6037(11) 0.6991(13) 0.229(10) Uani 1 1 d . . .
H72 H 0.9296 0.5446 0.7092 0.275 Uiso 1 1 calc R . .
C73 C 0.9933(11) 0.7017(13) 0.7862(12) 0.166(5) Uani 1 1 d . . .
H73 H 1.0138 0.7102 0.8537 0.199 Uiso 1 1 calc R . .
C74 C 1.0197(10) 0.7852(11) 0.7714(13) 0.152(5) Uani 1 1 d . . .
H74 H 1.0672 0.8552 0.8274 0.183 Uiso 1 1 calc R . .
C75 C 0.9725(12) 0.7623(14) 0.6679(15) 0.156(5) Uani 1 1 d . . .
H75 H 0.9885 0.8197 0.6547 0.188 Uiso 1 1 calc R . .
C76 C 0.9096(10) 0.9117(9) 0.9514(8) 0.135(4) Uani 1 1 d . . .
H76 H 0.8433 0.8497 0.9167 0.161 Uiso 1 1 calc R A 1
C77 C 1.0035(9) 0.9101(9) 1.0010(9) 0.136(4) Uani 1 1 d . . .
H77 H 1.0029 0.8464 0.9991 0.163 Uiso 1 1 calc R . .
N64 N 0.9083(9) 1.0083(11) 0.9502(9) 0.158(4) Uani 0.50 1 d P . 1
C78 C 0.9083(9) 1.0083(11) 0.9502(9) 0.158(4) Uani 0.50 1 d P . 2
H78 H 0.8422 1.0087 0.9133 0.190 Uiso 0.50 1 calc PR . 2
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'
K K 0.2009 0.2494 '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 O2 180.000(1) . 2_676
O2 U1 O1 93.56(12) . 2_676
O2 U1 O1 86.44(12) 2_676 2_676
O2 U1 O1 86.44(12) . .
O2 U1 O1 93.56(12) 2_676 .
O1 U1 O1 180.000(2) 2_676 .
O2 U1 N2 102.51(12) . 2_676
O2 U1 N2 77.49(12) 2_676 2_676
O1 U1 N2 87.77(11) 2_676 2_676
O1 U1 N2 92.23(11) . 2_676
O2 U1 N2 77.49(12) . .
O2 U1 N2 102.51(12) 2_676 .
O1 U1 N2 92.23(11) 2_676 .
O1 U1 N2 87.77(11) . .
N2 U1 N2 180.000(1) 2_676 .
C13 Fe1 C16 68.74(18) . .
C13 Fe1 C15 68.70(19) . .
C16 Fe1 C15 40.9(2) . .
C13 Fe1 C9 104.46(19) . .
C16 Fe1 C9 152.8(2) . .
C15 Fe1 C9 163.1(2) . .
C13 Fe1 C14 40.7(2) . .
C16 Fe1 C14 68.6(2) . .
C15 Fe1 C14 40.8(2) . .
C9 Fe1 C14 124.2(2) . .
C13 Fe1 C10 126.8(2) . .
C16 Fe1 C10 161.8(2) . .
C15 Fe1 C10 130.2(2) . .
C9 Fe1 C10 41.0(2) . .
C14 Fe1 C10 115.6(2) . .
C13 Fe1 C12 148.9(2) . .
C16 Fe1 C12 103.57(19) . .
C15 Fe1 C12 125.9(2) . .
C9 Fe1 C12 68.05(19) . .
C14 Fe1 C12 166.0(2) . .
C10 Fe1 C12 68.2(2) . .
C13 Fe1 C11 166.3(2) . .
C16 Fe1 C11 123.1(2) . .
C15 Fe1 C11 114.8(2) . .
C9 Fe1 C11 68.3(2) . .
C14 Fe1 C11 133.1(2) . .
C10 Fe1 C11 40.2(2) . .
C12 Fe1 C11 40.8(2) . .
C13 Fe1 C17 41.25(17) . .
C16 Fe1 C17 41.51(18) . .
C15 Fe1 C17 69.8(2) . .
C9 Fe1 C17 116.0(2) . .
C14 Fe1 C17 69.47(19) . .
C10 Fe1 C17 156.3(2) . .
C12 Fe1 C17 112.95(19) . .
C11 Fe1 C17 152.2(2) . .
C13 Fe1 C8 114.27(19) . .
C16 Fe1 C8 116.2(2) . .
C15 Fe1 C8 156.0(2) . .
C9 Fe1 C8 40.81(19) . .
C14 Fe1 C8 153.35(19) . .
C10 Fe1 C8 68.8(2) . .
C12 Fe1 C8 40.27(18) . .
C11 Fe1 C8 68.4(2) . .
C17 Fe1 C8 96.45(18) . .
C8 N1 C7 123.2(4) . .
C8 N1 H1 118.4 . .
C7 N1 H1 118.4 . .
C17 N2 C18 114.0(4) . .
C17 N2 U1 126.3(3) . .
C18 N2 U1 119.1(3) . .
C1 O1 U1 127.7(3) . .
C24 O2 U1 136.7(3) . .
O1 C1 C2 119.7(4) . .
O1 C1 C6 120.6(4) . .
C2 C1 C6 119.7(5) . .
C3 C2 C1 120.8(5) . .
C3 C2 H2 119.6 . .
C1 C2 H2 119.6 . .
C2 C3 C4 120.3(6) . .
C2 C3 H3 119.8 . .
C4 C3 H3 119.8 . .
C3 C4 C5 119.5(5) . .
C3 C4 H4 120.3 . .
C5 C4 H4 120.3 . .
C6 C5 C4 121.2(5) . .
C6 C5 H5 119.4 . .
C4 C5 H5 119.4 . .
C5 C6 C1 118.4(5) . .
C5 C6 C7 119.2(4) . .
C1 C6 C7 122.3(4) . .
N1 C7 C6 107.4(4) . .
N1 C7 C18 113.7(4) . .
C6 C7 C18 116.5(4) . .
N1 C7 H7 106.2 . .
C6 C7 H7 106.2 . .
C18 C7 H7 106.2 . .
N1 C8 C12 129.7(4) . .
N1 C8 C9 123.6(4) . .
C12 C8 C9 106.6(5) . .
N1 C8 Fe1 129.6(3) . .
C12 C8 Fe1 68.9(3) . .
C9 C8 Fe1 68.4(3) . .
C10 C9 C8 108.6(4) . .
C10 C9 Fe1 69.8(3) . .
C8 C9 Fe1 70.8(2) . .
C10 C9 H9 125.7 . .
C8 C9 H9 125.7 . .
Fe1 C9 H9 125.7 . .
C11 C10 C9 107.8(5) . .
C11 C10 Fe1 70.0(3) . .
C9 C10 Fe1 69.2(3) . .
C11 C10 H10 126.1 . .
C9 C10 H10 126.1 . .
Fe1 C10 H10 126.1 . .
C10 C11 C12 107.9(5) . .
C10 C11 Fe1 69.7(3) . .
C12 C11 Fe1 69.5(3) . .
C10 C11 H11 126.0 . .
C12 C11 H11 126.0 . .
Fe1 C11 H11 126.0 . .
C8 C12 C11 109.1(5) . .
C8 C12 Fe1 70.8(3) . .
C11 C12 Fe1 69.7(3) . .
C8 C12 H12 125.5 . .
C11 C12 H12 125.5 . .
Fe1 C12 H12 125.5 . .
C14 C13 C17 109.9(4) . .
C14 C13 Fe1 70.3(3) . .
C17 C13 Fe1 70.5(2) . .
C14 C13 H13 125.0 . .
C17 C13 H13 125.0 . .
Fe1 C13 H13 125.0 . .
C13 C14 C15 107.9(5) . .
C13 C14 Fe1 69.0(3) . .
C15 C14 Fe1 69.4(3) . .
C13 C14 H14 126.0 . .
C15 C14 H14 126.0 . .
Fe1 C14 H14 126.0 . .
C16 C15 C14 107.7(5) . .
C16 C15 Fe1 69.2(3) . .
C14 C15 Fe1 69.8(3) . .
C16 C15 H15 126.1 . .
C14 C15 H15 126.1 . .
Fe1 C15 H15 126.1 . .
C15 C16 C17 109.5(4) . .
C15 C16 Fe1 69.9(3) . .
C17 C16 Fe1 70.3(2) . .
C15 C16 H16 125.3 . .
C17 C16 H16 125.3 . .
Fe1 C16 H16 125.3 . .
N2 C17 C13 124.9(4) . .
N2 C17 C16 129.9(4) . .
C13 C17 C16 105.0(4) . .
N2 C17 Fe1 123.9(3) . .
C13 C17 Fe1 68.3(2) . .
C16 C17 Fe1 68.2(2) . .
N2 C18 C19 113.3(3) . .
N2 C18 C7 112.7(3) . .
C19 C18 C7 115.1(4) . .
N2 C18 H18 104.8 . .
C19 C18 H18 104.8 . .
C7 C18 H18 104.8 . .
C20 C19 C24 117.8(4) . .
C20 C19 C18 118.4(4) . .
C24 C19 C18 123.7(4) . .
C21 C20 C19 122.7(5) . .
C21 C20 H20 118.7 . .
C19 C20 H20 118.7 . .
C20 C21 C22 119.3(5) . .
C20 C21 H21 120.3 . .
C22 C21 H21 120.3 . .
C21 C22 C23 119.4(5) . .
C21 C22 H22 120.3 . .
C23 C22 H22 120.3 . .
C22 C23 C24 121.4(5) . .
C22 C23 H23 119.3 . .
C24 C23 H23 119.3 . .
O2 C24 C19 121.9(4) . .
O2 C24 C23 118.7(4) . .
C19 C24 C23 119.3(4) . .
O36 K1 O33 168.16(12) . .
O36 K1 O35 63.15(12) . .
O33 K1 O35 118.22(11) . .
O36 K1 O34 119.70(12) . .
O33 K1 O34 62.02(10) . .
O35 K1 O34 56.72(10) . .
O36 K1 N61 83.33(14) . .
O33 K1 N61 85.00(13) . .
O35 K1 N61 87.08(14) . .
O34 K1 N61 89.41(14) . .
O36 K1 O32 113.90(12) . .
O33 K1 O32 62.71(10) . .
O35 K1 O32 170.88(12) . .
O34 K1 O32 124.69(10) . .
N61 K1 O32 83.95(14) . .
O36 K1 O31 60.49(13) . .
O33 K1 O31 116.66(11) . .
O35 K1 O31 123.63(12) . .
O34 K1 O31 175.04(11) . .
N61 K1 O31 85.69(14) . .
O32 K1 O31 54.03(11) . .
O36 K1 C44 102.21(18) . 2_655
O33 K1 C44 88.69(17) . 2_655
O35 K1 C44 107.46(15) . 2_655
O34 K1 C44 99.21(16) . 2_655
N61 K1 C44 165.43(17) . 2_655
O32 K1 C44 81.48(14) . 2_655
O31 K1 C44 85.44(17) . 2_655
O36 K1 C43 77.36(18) . 2_655
O33 K1 C43 113.54(17) . 2_655
O35 K1 C43 95.21(15) . 2_655
O34 K1 C43 111.03(13) . 2_655
N61 K1 C43 156.94(17) . 2_655
O32 K1 C43 92.39(15) . 2_655
O31 K1 C43 73.92(14) . 2_655
C44 K1 C43 24.87(18) 2_655 2_655
O36 K1 C48 22.53(16) . .
O33 K1 C48 151.67(17) . .
O35 K1 C48 43.88(14) . .
O34 K1 C48 98.67(15) . .
N61 K1 C48 73.65(17) . .
O32 K1 C48 130.87(15) . .
O31 K1 C48 80.69(16) . .
C44 K1 C48 116.1(2) 2_655 .
C43 K1 C48 92.2(2) 2_655 .
O36 K1 C38 147.61(14) . .
O33 K1 C38 23.21(12) . .
O35 K1 C38 134.67(13) . .
O34 K1 C38 82.31(12) . .
N61 K1 C38 72.78(15) . .
O32 K1 C38 43.34(12) . .
O31 K1 C38 95.49(12) . .
C44 K1 C38 96.61(18) 2_655 .
C43 K1 C38 119.04(19) 2_655 .
C48 K1 C38 146.40(17) . .
O36 K1 C39 152.97(14) . .
O33 K1 C39 21.97(11) . .
O35 K1 C39 97.00(12) . .
O34 K1 C39 42.58(11) . .
N61 K1 C39 77.18(14) . .
O32 K1 C39 82.68(12) . .
O31 K1 C39 134.98(12) . .
C44 K1 C39 101.27(18) 2_655 .
C43 K1 C39 125.05(17) 2_655 .
C48 K1 C39 131.15(17) . .
C38 K1 C39 39.74(13) . .
C31 O31 C50 117.0(5) . .
C31 O31 K1 110.8(3) . .
C50 O31 K1 113.3(4) . .
C36 O32 C37 116.9(5) . .
C36 O32 K1 112.2(3) . .
C37 O32 K1 111.8(3) . .
C39 O33 C38 111.7(4) . .
C39 O33 K1 112.8(3) . .
C38 O33 K1 108.7(3) . .
C41 O34 C40 117.5(4) . .
C41 O34 K1 118.6(3) . .
C40 O34 K1 116.0(3) . .
C46 O35 C47 117.7(4) . .
C46 O35 K1 119.4(3) . .
C47 O35 K1 114.7(3) . .
C48 O36 C49 112.7(5) . .
C48 O36 K1 109.8(3) . .
C49 O36 K1 116.1(3) . .
O31 C31 C36 115.3(5) . .
O31 C31 C32 124.0(7) . .
C36 C31 C32 120.7(7) . .
C33 C32 C31 119.0(8) . .
C33 C32 H32 120.5 . .
C31 C32 H32 120.5 . .
C34 C33 C32 120.3(8) . .
C34 C33 H33 119.8 . .
C32 C33 H33 119.8 . .
C33 C34 C35 120.4(9) . .
C33 C34 H34 119.8 . .
C35 C34 H34 119.8 . .
C36 C35 C34 120.1(8) . .
C36 C35 H35 120.0 . .
C34 C35 H35 120.0 . .
C35 C36 C31 119.4(6) . .
C35 C36 O32 125.1(6) . .
C31 C36 O32 115.5(6) . .
O32 C37 C38 108.4(5) . .
O32 C37 H37A 110.0 . .
C38 C37 H37A 110.0 . .
O32 C37 H37B 110.0 . .
C38 C37 H37B 110.0 . .
H37A C37 H37B 108.4 . .
O33 C38 C37 108.2(4) . .
O33 C38 K1 48.09(19) . .
C37 C38 K1 84.1(3) . .
O33 C38 H38A 110.1 . .
C37 C38 H38A 110.1 . .
K1 C38 H38A 157.9 . .
O33 C38 H38B 110.1 . .
C37 C38 H38B 110.1 . .
K1 C38 H38B 80.9 . .
H38A C38 H38B 108.4 . .
O33 C39 C40 109.1(4) . .
O33 C39 K1 45.22(18) . .
C40 C39 K1 81.3(2) . .
O33 C39 H39A 109.9 . .
C40 C39 H39A 109.9 . .
K1 C39 H39A 87.6 . .
O33 C39 H39B 109.9 . .
C40 C39 H39B 109.9 . .
K1 C39 H39B 154.9 . .
H39A C39 H39B 108.3 . .
O34 C40 C39 108.2(4) . .
O34 C40 H40A 110.1 . .
C39 C40 H40A 110.1 . .
O34 C40 H40B 110.1 . .
C39 C40 H40B 110.1 . .
H40A C40 H40B 108.4 . .
C42 C41 O34 124.5(5) . .
C42 C41 C46 120.2(5) . .
O34 C41 C46 115.3(4) . .
C41 C42 C43 119.3(6) . .
C41 C42 H42 120.3 . .
C43 C42 H42 120.3 . .
C44 C43 C42 120.5(6) . .
C44 C43 K1 75.1(4) . 2_655
C42 C43 K1 108.0(4) . 2_655
C44 C43 H43 119.8 . .
C42 C43 H43 119.8 . .
K1 C43 H43 87.1 2_655 .
C43 C44 C45 121.1(6) . .
C43 C44 K1 80.0(4) . 2_655
C45 C44 K1 104.9(4) . 2_655
C43 C44 H44 119.5 . .
C45 C44 H44 119.5 . .
K1 C44 H44 85.1 2_655 .
C44 C45 C46 119.2(6) . .
C44 C45 H45 120.4 . .
C46 C45 H45 120.4 . .
O35 C46 C45 124.4(5) . .
O35 C46 C41 115.8(4) . .
C45 C46 C41 119.7(5) . .
O35 C47 C48 107.9(4) . .
O35 C47 H47A 110.1 . .
C48 C47 H47A 110.1 . .
O35 C47 H47B 110.1 . .
C48 C47 H47B 110.1 . .
H47A C47 H47B 108.4 . .
O36 C48 C47 110.2(6) . .
O36 C48 K1 47.7(2) . .
C47 C48 K1 83.1(3) . .
O36 C48 H48A 109.6 . .
C47 C48 H48A 109.6 . .
K1 C48 H48A 157.3 . .
O36 C48 H48B 109.6 . .
C47 C48 H48B 109.6 . .
K1 C48 H48B 83.7 . .
H48A C48 H48B 108.1 . .
O36 C49 C50 109.0(5) . .
O36 C49 H49A 109.9 . .
C50 C49 H49A 109.9 . .
O36 C49 H49B 109.9 . .
C50 C49 H49B 109.9 . .
H49A C49 H49B 108.3 . .
O31 C50 C49 109.0(5) . .
O31 C50 H50A 109.9 . .
C49 C50 H50A 109.9 . .
O31 C50 H50B 109.9 . .
C49 C50 H50B 109.9 . .
H50A C50 H50B 108.3 . .
C61 N61 C65 114.6(6) . .
C61 N61 K1 121.8(5) . .
C65 N61 K1 123.1(4) . .
C62 C61 N61 127.2(8) . .
C62 C61 H61 116.4 . .
N61 C61 H61 116.4 . .
C61 C62 C63 117.9(8) . .
C61 C62 H62 121.1 . .
C63 C62 H62 121.1 . .
C64 C63 C62 117.9(7) . .
C64 C63 H63 121.0 . .
C62 C63 H63 121.0 . .
C63 C64 C65 118.7(8) . .
C63 C64 H64 120.7 . .
C65 C64 H64 120.7 . .
N61 C65 C64 123.6(8) . .
N61 C65 H65 118.2 . .
C64 C65 H65 118.2 . .
C66 N62 C70 115.6(6) . .
N62 C66 C67 123.4(7) . .
N62 C66 H66 118.3 . .
C67 C66 H66 118.3 . .
C68 C67 C66 119.9(7) . .
C68 C67 H67 120.0 . .
C66 C67 H67 120.0 . .
C67 C68 C69 117.6(7) . .
C67 C68 H68 121.2 . .
C69 C68 H68 121.2 . .
C70 C69 C68 119.6(7) . .
C70 C69 H69 120.2 . .
C68 C69 H69 120.2 . .
N62 C70 C69 123.7(7) . .
N62 C70 H70 118.1 . .
C69 C70 H70 118.1 . .
C71 N63 C75 113.1(14) . .
C72 C71 N63 123.0(14) . .
C72 C71 H71 118.5 . .
N63 C71 H71 118.5 . .
C71 C72 C73 126.2(15) . .
C71 C72 H72 116.9 . .
C73 C72 H72 116.9 . .
C74 C73 C72 116.7(15) . .
C74 C73 H73 121.7 . .
C72 C73 H73 121.7 . .
C73 C74 C75 115.6(14) . .
C73 C74 H74 122.2 . .
C75 C74 H74 122.2 . .
N63 C75 C74 124.5(14) . .
N63 C75 H75 117.8 . .
C74 C75 H75 117.8 . .
C77 C76 N64 120.8(10) . .
C77 C76 H76 119.6 . .
N64 C76 H76 119.6 . .
C78 C77 N64 0.0(18) 2_777 2_777
C78 C77 C76 120.7(13) 2_777 .
N64 C77 C76 120.7(13) 2_777 .
C78 C77 H77 119.6 2_777 .
N64 C77 H77 119.6 2_777 .
C76 C77 H77 119.6 . .
C77 N64 C76 118.4(12) 2_777 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O2 2.219(3) .
U1 O2 2.219(3) 2_676
U1 O1 2.258(3) 2_676
U1 O1 2.258(3) .
U1 N2 2.355(4) 2_676
U1 N2 2.355(4) .
Fe1 C13 2.026(4) .
Fe1 C16 2.028(4) .
Fe1 C15 2.037(5) .
Fe1 C9 2.037(4) .
Fe1 C14 2.043(5) .
Fe1 C10 2.045(4) .
Fe1 C12 2.045(5) .
Fe1 C11 2.049(5) .
Fe1 C17 2.056(4) .
Fe1 C8 2.069(5) .
N1 C8 1.386(6) .
N1 C7 1.460(6) .
N1 H1 0.8800 .
N2 C17 1.388(6) .
N2 C18 1.477(5) .
O1 C1 1.324(5) .
O2 C24 1.331(5) .
C1 C2 1.384(7) .
C1 C6 1.411(7) .
C2 C3 1.376(8) .
C2 H2 0.9500 .
C3 C4 1.379(9) .
C3 H3 0.9500 .
C4 C5 1.389(8) .
C4 H4 0.9500 .
C5 C6 1.389(7) .
C5 H5 0.9500 .
C6 C7 1.522(7) .
C7 C18 1.587(6) .
C7 H7 1.0000 .
C8 C12 1.416(7) .
C8 C9 1.432(7) .
C9 C10 1.430(7) .
C9 H9 1.0000 .
C10 C11 1.408(7) .
C10 H10 1.0000 .
C11 C12 1.427(8) .
C11 H11 1.0000 .
C12 H12 1.0000 .
C13 C14 1.414(7) .
C13 C17 1.438(6) .
C13 H13 1.0000 .
C14 C15 1.421(7) .
C14 H14 1.0000 .
C15 C16 1.420(7) .
C15 H15 1.0000 .
C16 C17 1.447(7) .
C16 H16 1.0000 .
C18 C19 1.508(6) .
C18 H18 1.0000 .
C19 C20 1.396(6) .
C19 C24 1.400(6) .
C20 C21 1.380(7) .
C20 H20 0.9500 .
C21 C22 1.381(8) .
C21 H21 0.9500 .
C22 C23 1.387(7) .
C22 H22 0.9500 .
C23 C24 1.402(6) .
C23 H23 0.9500 .
K1 O36 2.684(3) .
K1 O33 2.695(3) .
K1 O35 2.714(4) .
K1 O34 2.720(3) .
K1 N61 2.763(5) .
K1 O32 2.800(4) .
K1 O31 2.844(4) .
K1 C44 3.110(6) 2_655
K1 C43 3.170(6) 2_655
K1 C48 3.416(6) .
K1 C38 3.430(5) .
K1 C39 3.500(4) .
O31 C31 1.377(8) .
O31 C50 1.428(7) .
O32 C36 1.383(7) .
O32 C37 1.443(6) .
O33 C39 1.420(6) .
O33 C38 1.427(6) .
O34 C41 1.383(6) .
O34 C40 1.438(5) .
O35 C46 1.365(6) .
O35 C47 1.440(6) .
O36 C48 1.391(8) .
O36 C49 1.421(7) .
C31 C36 1.381(8) .
C31 C32 1.389(8) .
C32 C33 1.384(13) .
C32 H32 0.9500 .
C33 C34 1.366(13) .
C33 H33 0.9500 .
C34 C35 1.386(11) .
C34 H34 0.9500 .
C35 C36 1.374(9) .
C35 H35 0.9500 .
C37 C38 1.483(8) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 C40 1.490(7) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 C42 1.375(7) .
C41 C46 1.394(7) .
C42 C43 1.395(9) .
C42 H42 0.9500 .
C43 C44 1.354(10) .
C43 K1 3.170(6) 2_655
C43 H43 0.9500 .
C44 C45 1.381(9) .
C44 K1 3.110(6) 2_655
C44 H44 0.9500 .
C45 C46 1.388(7) .
C45 H45 0.9500 .
C47 C48 1.505(9) .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C49 C50 1.467(10) .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
N61 C61 1.312(8) .
N61 C65 1.319(8) .
C61 C62 1.305(10) .
C61 H61 0.9500 .
C62 C63 1.389(12) .
C62 H62 0.9500 .
C63 C64 1.343(12) .
C63 H63 0.9500 .
C64 C65 1.376(9) .
C64 H64 0.9500 .
C65 H65 0.9500 .
N62 C66 1.307(8) .
N62 C70 1.327(9) .
C66 C67 1.355(9) .
C66 H66 0.9500 .
C67 C68 1.340(10) .
C67 H67 0.9500 .
C68 C69 1.344(10) .
C68 H68 0.9500 .
C69 C70 1.342(10) .
C69 H69 0.9500 .
C70 H70 0.9500 .
N63 C71 1.351(16) .
N63 C75 1.387(17) .
C71 C72 1.218(18) .
C71 H71 0.9500 .
C72 C73 1.370(17) .
C72 H72 0.9500 .
C73 C74 1.344(16) .
C73 H73 0.9500 .
C74 C75 1.402(17) .
C74 H74 0.9500 .
C75 H75 0.9500 .
C76 C77 1.345(15) .
C76 N64 1.473(16) .
C76 H76 0.9500 .
C77 C78 1.254(12) 2_777
C77 N64 1.254(12) 2_777
C77 H77 0.9500 .
N64 C77 1.254(12) 2_777
