#------------------------------------------------------------------------------
#$Date: 2017-04-05 12:41:45 +0300 (Wed, 05 Apr 2017) $
#$Revision: 195060 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/20/7042056.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_7042056
loop_
_publ_author_name
'Bolotaulo, Duer'
'Metta-Magaña, Alejandro'
'Fortier, Skye'
_publ_section_title
;
 F-element metalated dipyrrins: synthesis and characterization of a family
 of uranyl bis(dipyrrinate) complexes.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3284
_journal_page_last               3294
_journal_paper_doi               10.1039/c7dt00150a
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         '6(C42 H38 Fe2 N4 O3 U), 10.57(C1.4)'
_chemical_formula_sum            'C260 H208 Fe12 N16 O18 U6'
_chemical_formula_weight         5942.79
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      trigonal
_space_group_IT_number           165
_space_group_name_Hall           '-P 3 2"c'
_space_group_name_H-M_alt        'P -3 c 1'
_symmetry_space_group_name_Hall  '-P 3 2"c'
_symmetry_space_group_name_H-M   'P -3 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2016-10-12
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5227)
;
_audit_update_record
;
2017-01-09 deposited with the CCDC.
2017-02-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   20.5164(8)
_cell_length_b                   20.5164(8)
_cell_length_c                   16.8469(7)
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.093
_cell_measurement_theta_min      2.325
_cell_volume                     6141.2(4)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0724
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            64170
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.508
_diffrn_reflns_theta_min         1.985
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.685
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1133 before and 0.0603 after correction.
The Ratio of minimum to maximum transmission is 0.7700.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_description       plate
_exptl_crystal_F_000             2888
_exptl_crystal_size_max          0.72
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.972
_refine_diff_density_min         -0.819
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         4714
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0329P)²+17.2727P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0765
_refine_ls_wR_factor_ref         0.0853
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3746
_reflns_number_total             4714
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt00150a2.cif
_cod_data_source_block           1092SF
_cod_depositor_comments
'Adding full bibliography for 7042053--7042056.cif.'
_cod_original_cell_volume        6141.2(5)
_cod_database_code               7042056
_shelxl_version_number           2013-4
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Fixed Sof: C0AA(0.08333) C1AA(0.25) C4AA(0.25) C27(0.1) C28(0.05) C2(0.25)
 C5(0.25)
3.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C21(H21A,H21B)
3.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C16(H16), C12(H12), C11(H11), C14(H14), C13(H13), C19(H19),
 C18(H18), C15(H15), C7(H7), C1(H1), C2AA(H2AA), C3(H3), C9(H9), C8(H8)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'y, x, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-y, -x, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.62803(2) 0.0000 0.2500 0.01917(8) Uani 1 2 d S T P A 1
Fe1 Fe 0.76981(4) 0.21959(4) -0.01274(4) 0.02927(18) Uani 1 1 d . . . . .
C10 C 0.8123(3) 0.2302(3) 0.0991(2) 0.0255(11) Uani 1 1 d . . . . .
C17 C 0.6587(3) 0.1373(3) -0.0117(3) 0.0377(14) Uani 1 1 d . . . . .
H17 H 0.6307 0.1103 0.0337 0.045 Uiso 1 1 calc R . . . .
C16 C 0.6663(3) 0.2051(3) -0.0406(3) 0.0401(14) Uani 1 1 d . . . . .
H16 H 0.6438 0.2315 -0.0181 0.048 Uiso 1 1 calc R . . . .
C12 C 0.8660(3) 0.3220(3) 0.0020(3) 0.0323(12) Uani 1 1 d . . . . .
H12 H 0.8806 0.3665 -0.0278 0.039 Uiso 1 1 calc R . . . .
C11 C 0.8212(3) 0.3006(3) 0.0725(3) 0.0269(11) Uani 1 1 d . . . . .
H11 H 0.8009 0.3281 0.0973 0.032 Uiso 1 1 calc R . . . .
C14 C 0.8531(3) 0.2104(3) 0.0432(3) 0.0304(11) Uani 1 1 d . . . . .
H14 H 0.8578 0.1667 0.0460 0.036 Uiso 1 1 calc R . . . .
C13 C 0.8848(3) 0.2665(3) -0.0162(3) 0.0341(12) Uani 1 1 d . . . . .
H13 H 0.9137 0.2667 -0.0604 0.041 Uiso 1 1 calc R . . . .
C19 C 0.7341(4) 0.1728(4) -0.1220(3) 0.0525(19) Uani 1 1 d . . . . .
H19 H 0.7655 0.1733 -0.1638 0.063 Uiso 1 1 calc R . . . .
C18 C 0.7000(4) 0.1165(4) -0.0623(3) 0.0499(16) Uani 1 1 d . . . . .
H18 H 0.7043 0.0727 -0.0573 0.060 Uiso 1 1 calc R . . . .
C15 C 0.7129(3) 0.2274(4) -0.1083(3) 0.0482(17) Uani 1 1 d . . . . .
H15 H 0.7274 0.2713 -0.1391 0.058 Uiso 1 1 calc R . . . .
O2 O 0.5067(2) 0.0000 0.2500 0.0239(10) Uani 1 2 d S T P . .
N2 N 0.6653(2) 0.1349(2) 0.2608(2) 0.0207(8) Uani 1 1 d . . . . .
C8 C 0.7042(3) 0.1792(2) 0.1953(2) 0.0220(10) Uani 1 1 d . . . . .
C27 C 0.4771(3) 0.0222(3) 0.1828(3) 0.0276(11) Uani 1 1 d . . . . .
H20A H 0.4589 -0.0166 0.1406 0.033 Uiso 1 1 calc R . . . .
H20B H 0.5163 0.0707 0.1603 0.033 Uiso 1 1 calc R . . . .
C7 C 0.8032(3) 0.1444(3) 0.2048(2) 0.0228(10) Uani 1 1 d . . . . .
C9 C 0.7704(3) 0.1825(3) 0.1667(2) 0.0218(10) Uani 1 1 d . . . . .
C6 C 0.6721(3) 0.2245(3) 0.1756(2) 0.0232(10) Uani 1 1 d . . . . .
H7 H 0.6858 0.2582 0.1319 0.028 Uiso 1 1 calc R . . . .
O1 O 0.62148(17) -0.00852(17) 0.35482(17) 0.0215(7) Uani 1 1 d . . . . .
N1 N 0.7648(2) 0.0846(2) 0.2578(2) 0.0247(9) Uani 1 1 d . . . A 1
C1 C 0.8172(3) 0.0742(3) 0.2938(3) 0.0328(12) Uani 1 1 d . . . A 1
H1 H 0.8064 0.0367 0.3327 0.039 Uiso 1 1 calc R . . A 1
C3 C 0.8896(3) 0.1254(3) 0.2669(3) 0.0362(13) Uani 1 1 d . . . . .
H2AA H 0.9355 0.1294 0.2843 0.043 Uiso 1 1 calc R . . A .
C28 C 0.4131(3) 0.0296(3) 0.2166(3) 0.0345(12) Uani 1 1 d . . . . .
H21A H 0.3738 0.0181 0.1761 0.041 Uiso 1 1 calc R . . . .
H21B H 0.4310 0.0808 0.2379 0.041 Uiso 1 1 calc R . . . .
C5 C 0.8813(3) 0.1692(3) 0.2103(3) 0.0316(12) Uani 1 1 d . . . . .
H3 H 0.9204 0.2085 0.1804 0.038 Uiso 1 1 calc R . . . .
C2 C 0.6148(3) 0.1548(3) 0.2816(3) 0.0225(10) Uani 1 1 d . . . . .
H9 H 0.5812 0.1336 0.3252 0.027 Uiso 1 1 calc R . . . .
C4 C 0.6174(3) 0.2107(3) 0.2314(3) 0.0268(11) Uani 1 1 d . . . . .
H8 H 0.5876 0.2341 0.2352 0.032 Uiso 1 1 calc R . . . .
C25 C 1.0000 0.0000 0.2500 0.035(6) Uiso 0.5 6 d S T P . .
C21 C 0.8388(13) 0.0254(14) -0.0124(13) 0.039(5) Uiso 0.25 1 d . . . . .
C22 C 0.912(3) 0.057(3) 0.022(3) 0.127(17) Uiso 0.25 1 d . . . . .
C26 C 0.964(5) -0.007(7) 0.326(5) 0.10(3) Uiso 0.1 1 d . . . . .
C24 C 1.050(11) 0.050(11) 0.2500 0.18(10) Uiso 0.1 2 d S T P . .
C23 C 0.979(2) 0.111(2) 0.048(2) 0.086(11) Uiso 0.25 1 d . . . . .
C20 C 0.951(3) 0.076(3) -0.028(3) 0.115(15) Uiso 0.25 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'
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'
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
N2 U1 O2 75.56(9) . .
N2 U1 O2 75.56(9) 4 .
N2 U1 N2 151.13(18) . 4
O1 U1 O2 88.48(10) . .
O1 U1 O2 88.48(10) 4 .
O1 U1 N2 90.16(13) . .
O1 U1 N2 89.08(13) . 4
O1 U1 N2 90.16(13) 4 4
O1 U1 N2 89.08(12) 4 .
O1 U1 O1 177.0(2) . 4
O1 U1 N1 91.16(13) 4 4
O1 U1 N1 91.24(13) 4 .
O1 U1 N1 91.16(13) . .
O1 U1 N1 91.24(13) . 4
N1 U1 O2 142.11(10) 4 .
N1 U1 O2 142.11(10) . .
N1 U1 N2 142.33(13) 4 .
N1 U1 N2 66.55(13) . .
N1 U1 N2 66.54(13) 4 4
N1 U1 N2 142.32(13) . 4
N1 U1 N1 75.79(19) 4 .
C10 Fe1 C17 108.66(19) . .
C10 Fe1 C16 125.7(2) . .
C10 Fe1 C12 68.84(19) . .
C10 Fe1 C11 41.10(19) . .
C10 Fe1 C13 69.34(19) . .
C10 Fe1 C18 121.8(2) . .
C17 Fe1 C12 160.9(2) . .
C17 Fe1 C13 158.4(2) . .
C16 Fe1 C17 40.2(2) . .
C16 Fe1 C12 124.9(2) . .
C16 Fe1 C13 157.9(2) . .
C16 Fe1 C18 67.5(3) . .
C12 Fe1 C13 40.0(2) . .
C11 Fe1 C17 124.9(2) . .
C11 Fe1 C16 110.8(2) . .
C11 Fe1 C12 40.83(18) . .
C11 Fe1 C13 68.6(2) . .
C11 Fe1 C18 159.3(2) . .
C14 Fe1 C10 41.47(18) . .
C14 Fe1 C17 123.9(2) . .
C14 Fe1 C16 161.5(2) . .
C14 Fe1 C12 67.6(2) . .
C14 Fe1 C11 68.6(2) . .
C14 Fe1 C13 40.41(19) . .
C14 Fe1 C18 106.2(3) . .
C19 Fe1 C10 156.7(3) . .
C19 Fe1 C17 68.2(2) . .
C19 Fe1 C16 67.7(3) . .
C19 Fe1 C12 121.8(2) . .
C19 Fe1 C11 159.4(2) . .
C19 Fe1 C14 119.7(3) . .
C19 Fe1 C13 104.7(2) . .
C19 Fe1 C18 40.8(2) . .
C19 Fe1 C15 40.4(3) . .
C18 Fe1 C17 40.3(2) . .
C18 Fe1 C12 157.4(2) . .
C18 Fe1 C13 121.2(3) . .
C15 Fe1 C10 161.8(3) . .
C15 Fe1 C17 68.1(2) . .
C15 Fe1 C16 40.4(2) . .
C15 Fe1 C12 108.0(2) . .
C15 Fe1 C11 124.9(3) . .
C15 Fe1 C14 155.4(2) . .
C15 Fe1 C13 120.6(2) . .
C15 Fe1 C18 68.1(3) . .
C11 C10 Fe1 69.6(3) . .
C11 C10 C14 106.2(4) . .
C11 C10 C9 130.6(4) . .
C14 C10 Fe1 69.2(3) . .
C14 C10 C9 123.1(5) . .
C9 C10 Fe1 124.6(3) . .
Fe1 C17 H17 125.9 . .
C16 C17 Fe1 69.8(3) . .
C16 C17 H17 126.2 . .
C16 C17 C18 107.6(5) . .
C18 C17 Fe1 69.8(3) . .
C18 C17 H17 126.2 . .
Fe1 C16 H16 126.3 . .
C17 C16 Fe1 70.1(3) . .
C17 C16 H16 125.6 . .
C17 C16 C15 108.9(6) . .
C15 C16 Fe1 69.6(3) . .
C15 C16 H16 125.6 . .
Fe1 C12 H12 126.9 . .
C11 C12 Fe1 69.2(3) . .
C11 C12 H12 125.4 . .
C13 C12 Fe1 70.0(3) . .
C13 C12 H12 125.4 . .
C13 C12 C11 109.1(5) . .
Fe1 C11 H11 126.2 . .
C10 C11 Fe1 69.3(3) . .
C10 C11 H11 126.1 . .
C12 C11 Fe1 69.9(3) . .
C12 C11 C10 107.9(5) . .
C12 C11 H11 126.1 . .
Fe1 C14 H14 126.5 . .
C10 C14 Fe1 69.3(3) . .
C10 C14 H14 125.4 . .
C13 C14 Fe1 70.4(3) . .
C13 C14 C10 109.1(5) . .
C13 C14 H14 125.4 . .
Fe1 C13 H13 126.2 . .
C12 C13 Fe1 69.9(3) . .
C12 C13 C14 107.6(4) . .
C12 C13 H13 126.2 . .
C14 C13 Fe1 69.2(3) . .
C14 C13 H13 126.2 . .
Fe1 C19 H19 125.5 . .
C18 C19 Fe1 70.0(3) . .
C18 C19 H19 126.1 . .
C15 C19 Fe1 70.0(3) . .
C15 C19 H19 126.1 . .
C15 C19 C18 107.9(5) . .
Fe1 C18 H18 126.4 . .
C17 C18 Fe1 70.0(3) . .
C17 C18 C19 108.0(6) . .
C17 C18 H18 126.0 . .
C19 C18 Fe1 69.2(3) . .
C19 C18 H18 126.0 . .
Fe1 C15 H15 125.8 . .
C16 C15 Fe1 70.0(3) . .
C16 C15 H15 126.2 . .
C19 C15 Fe1 69.6(3) . .
C19 C15 C16 107.7(5) . .
C19 C15 H15 126.2 . .
C27 O2 U1 124.8(2) . .
C27 O2 U1 124.8(2) 4 .
C27 O2 C27 110.3(5) 4 .
C8 N2 U1 115.2(3) . .
C2 N2 U1 120.4(3) . .
C2 N2 C8 106.6(4) . .
N2 C8 C9 121.5(4) . .
N2 C8 C6 108.1(4) . .
C9 C8 C6 129.7(4) . .
O2 C27 H20A 110.8 . .
O2 C27 H20B 110.8 . .
O2 C27 C28 104.9(4) . .
H20A C27 H20B 108.8 . .
C28 C27 H20A 110.8 . .
C28 C27 H20B 110.8 . .
C9 C7 C5 126.5(4) . .
N1 C7 C9 124.0(4) . .
N1 C7 C5 108.2(4) . .
C8 C9 C10 121.7(4) . .
C8 C9 C7 122.1(4) . .
C7 C9 C10 116.0(4) . .
C8 C6 H7 126.3 . .
C4 C6 C8 107.5(4) . .
C4 C6 H7 126.3 . .
C7 N1 U1 122.0(3) . .
C1 N1 U1 129.4(3) . .
C1 N1 C7 106.5(4) . .
N1 C1 H1 124.2 . .
N1 C1 C3 111.6(5) . .
C3 C1 H1 124.2 . .
C1 C3 H2AA 126.8 . .
C5 C3 C1 106.4(5) . .
C5 C3 H2AA 126.8 . .
C27 C28 C28 102.6(3) . 4
C27 C28 H21A 111.3 . .
C27 C28 H21B 111.3 . .
C28 C28 H21A 111.3 4 .
C28 C28 H21B 111.3 4 .
H21A C28 H21B 109.2 . .
C7 C5 H3 126.4 . .
C3 C5 C7 107.2(4) . .
C3 C5 H3 126.4 . .
N2 C2 H9 124.1 . .
N2 C2 C4 111.9(4) . .
C4 C2 H9 124.1 . .
C6 C4 C2 105.9(4) . .
C6 C4 H8 127.1 . .
C2 C4 H8 127.1 . .
C26 C25 C26 48(6) 3_765 2_645
C26 C25 C26 48(6) 6_645 4
C26 C25 C26 163(10) 5_765 .
C26 C25 C26 144(9) 6_645 .
C26 C25 C26 163(10) 4 2_645
C26 C25 C26 125(7) 3_765 5_765
C26 C25 C26 125(7) 4 .
C26 C25 C26 48(6) 6_645 5_765
C26 C25 C26 48(6) 2_645 .
C26 C25 C26 48(6) 3_765 .
C26 C25 C26 144(9) 3_765 4
C26 C25 C26 163(10) 3_765 6_645
C26 C25 C26 125(7) 6_645 2_645
C26 C25 C26 144(9) 2_645 5_765
C26 C25 C26 48(6) 4 5_765
C24 C25 C26 63(3) 3_765 6_645
C24 C25 C26 63(3) 2_645 4
C24 C25 C26 108(5) 3_765 4
C24 C25 C26 99(5) 2_645 6_645
C24 C25 C26 99(5) . 4
C24 C25 C26 99(5) . 2_645
C24 C25 C26 108(5) 3_765 3_765
C24 C25 C26 108(5) . 6_645
C24 C25 C26 99(5) 3_765 .
C24 C25 C26 63(3) 2_645 .
C24 C25 C26 63(3) . 5_765
C24 C25 C26 99(5) 2_645 3_765
C24 C25 C26 63(3) 3_765 2_645
C24 C25 C26 108(5) 2_645 2_645
C24 C25 C26 108(5) . .
C24 C25 C26 63(3) . 3_765
C24 C25 C26 108(5) 2_645 5_765
C24 C25 C26 99(5) 3_765 5_765
C24 C25 C24 120.000(16) 3_765 2_645
C24 C25 C24 120.00(3) . 3_765
C24 C25 C24 120.00(4) . 2_645
C22 C21 C23 78(3) . 9_545
C22 C21 C20 31(2) . .
C23 C21 C20 64(2) 9_545 .
C21 C22 C23 53(2) . 9_545
C21 C22 C20 77(3) . 9_545
C23 C22 C21 158(5) . .
C23 C22 C23 142(5) . 9_545
C23 C22 C20 45(2) 9_545 9_545
C23 C22 C20 126(4) . 9_545
C20 C22 C21 106(5) . .
C20 C22 C23 77(4) . 9_545
C20 C22 C23 72(4) . .
C20 C22 C20 105(6) . 9_545
C25 C26 C24 32(6) . 3_765
C25 C26 C24 29(5) . .
C26 C26 C25 66(3) 3_765 .
C26 C26 C25 66(3) 2_645 .
C26 C26 C26 60.00(3) 2_645 3_765
C26 C26 C24 44(5) 2_645 3_765
C26 C26 C24 98(10) 3_765 2_645
C26 C26 C24 39(5) 3_765 .
C26 C26 C24 67(6) 2_645 .
C26 C26 C24 107(10) 2_645 2_645
C26 C26 C24 78(7) 3_765 3_765
C24 C26 C25 43(10) 2_645 .
C24 C26 C24 54(9) 3_765 .
C24 C26 C24 60(10) 2_645 .
C24 C26 C24 64(10) 2_645 3_765
C25 C24 C26 74(10) . 5_765
C25 C24 C26 43(6) . .
C25 C24 C26 74(10) . 3_765
C25 C24 C26 49(7) . 4
C25 C24 C26 43(6) . 6_645
C25 C24 C26 49(7) . 2_645
C25 C24 C24 30.001(3) . 2_645
C25 C24 C24 30.00(2) . 3_765
C26 C24 C26 35(5) 2_645 .
C26 C24 C26 38(7) 5_765 4
C26 C24 C26 98(10) 4 2_645
C26 C24 C26 35(5) 4 6_645
C26 C24 C26 116(10) 5_765 .
C26 C24 C26 34(7) 3_765 .
C26 C24 C26 82(10) 2_645 6_645
C26 C24 C26 82(10) 4 .
C26 C24 C26 116(10) 3_765 6_645
C26 C24 C26 116(10) 3_765 4
C26 C24 C26 116(10) 5_765 2_645
C26 C24 C26 86(10) 6_645 .
C26 C24 C26 38(7) 3_765 2_645
C26 C24 C26 149(10) 5_765 3_765
C26 C24 C26 34(7) 5_765 6_645
C26 C24 C24 74(10) 5_765 3_765
C26 C24 C24 74(10) 3_765 2_645
C26 C24 C24 79(10) 5_765 2_645
C26 C24 C24 79(10) 3_765 3_765
C24 C24 C26 60(5) 2_645 6_645
C24 C24 C26 60(5) 3_765 .
C24 C24 C26 43(5) 2_645 4
C24 C24 C26 41(4) 3_765 6_645
C24 C24 C26 67(6) 2_645 2_645
C24 C24 C26 67(6) 3_765 4
C24 C24 C26 41(4) 2_645 .
C24 C24 C26 43(5) 3_765 2_645
C24 C24 C24 60.001(1) 3_765 2_645
C21 C23 C22 50(2) 8_665 8_665
C21 C23 C20 72(2) 8_665 8_665
C22 C23 C21 126(4) . 8_665
C22 C23 C22 117(3) . 8_665
C22 C23 C20 130(4) . 8_665
C22 C23 C20 46(3) . .
C22 C23 C20 34(2) 8_665 8_665
C20 C23 C21 93(3) . 8_665
C20 C23 C22 71(3) . 8_665
C20 C23 C20 93(3) . 8_665
C22 C20 C21 43(4) . .
C22 C20 C21 164(3) 8_665 .
C22 C20 C22 126(5) . 8_665
C22 C20 C23 63(4) . .
C22 C20 C23 69(4) . 9_545
C23 C20 C21 44.4(17) 9_545 .
C23 C20 C21 103(3) . .
C23 C20 C22 64(3) . 8_665
C23 C20 C22 151(4) 9_545 8_665
C23 C20 C23 128(4) . 9_545
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O2 2.489(5) .
U1 N2 2.482(4) .
U1 N2 2.482(4) 4
U1 O1 1.773(3) .
U1 O1 1.773(3) 4
U1 N1 2.457(4) 4
U1 N1 2.457(4) .
Fe1 C10 2.042(4) .
Fe1 C17 2.050(5) .
Fe1 C16 2.046(6) .
Fe1 C12 2.055(5) .
Fe1 C11 2.045(5) .
Fe1 C14 2.041(5) .
Fe1 C13 2.056(5) .
Fe1 C19 2.036(5) .
Fe1 C18 2.047(6) .
Fe1 C15 2.041(5) .
C10 C11 1.435(7) .
C10 C14 1.445(7) .
C10 C9 1.468(6) .
C17 H17 0.9500 .
C17 C16 1.406(8) .
C17 C18 1.410(9) .
C16 H16 0.9500 .
C16 C15 1.410(8) .
C12 H12 0.9500 .
C12 C11 1.430(6) .
C12 C13 1.407(8) .
C11 H11 0.9500 .
C14 H14 0.9500 .
C14 C13 1.415(7) .
C13 H13 0.9500 .
C19 H19 0.9500 .
C19 C18 1.424(9) .
C19 C15 1.408(10) .
C18 H18 0.9500 .
C15 H15 0.9500 .
O2 C27 1.461(5) 4
O2 C27 1.462(5) .
N2 C8 1.399(5) .
N2 C2 1.336(6) .
C8 C9 1.411(7) .
C8 C6 1.420(7) .
C27 H20A 0.9900 .
C27 H20B 0.9900 .
C27 C28 1.507(7) .
C7 C9 1.415(7) .
C7 N1 1.398(6) .
C7 C5 1.420(7) .
C6 H7 0.9500 .
C6 C4 1.381(6) .
N1 C1 1.340(6) .
C1 H1 0.9500 .
C1 C3 1.398(8) .
C3 H2AA 0.9500 .
C3 C5 1.378(7) .
C28 C28 1.540(11) 4
C28 H21A 0.9900 .
C28 H21B 0.9900 .
C5 H3 0.9500 .
C2 H9 0.9500 .
C2 C4 1.404(7) .
C4 H8 0.9500 .
C25 C26 1.45(9) 6_645
C25 C26 1.45(9) 5_765
C25 C26 1.45(9) 4
C25 C26 1.45(9) .
C25 C26 1.45(9) 3_765
C25 C26 1.45(9) 2_645
C25 C24 1.0(2) .
C25 C24 1.0(2) 2_645
C25 C24 1.0(2) 3_765
C21 C22 1.42(6) .
C21 C23 1.48(4) 9_545
C21 C20 2.01(6) .
C22 C23 1.82(6) 9_545
C22 C23 1.34(6) .
C22 C20 1.08(6) .
C22 C20 1.92(7) 9_545
C26 C26 1.18(15) 2_645
C26 C26 1.18(15) 3_765
C26 C24 1.34(10) 2_645
C26 C24 1.90(16) 3_765
C26 C24 2.02(17) .
C24 C26 2.02(17) 6_645
C24 C26 1.90(16) 2_645
C24 C26 1.90(16) 4
C24 C26 1.34(10) 3_765
C24 C26 1.34(10) 5_765
C24 C24 1.8(4) 3_765
C24 C24 1.8(4) 2_645
C23 C21 1.48(4) 8_665
C23 C22 1.82(6) 8_665
C23 C20 1.44(5) .
C23 C20 1.90(7) 8_665
C20 C22 1.92(7) 8_665
C20 C23 1.90(7) 9_545
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
U1 O2 C27 C28 -167.7(3) . .
U1 N2 C8 C9 -55.1(5) . .
U1 N2 C8 C6 133.8(3) . .
U1 N2 C2 C4 -132.7(3) . .
U1 N1 C1 C3 163.6(4) . .
Fe1 C10 C11 C12 -59.6(3) . .
Fe1 C10 C14 C13 59.3(4) . .
Fe1 C10 C9 C8 -61.0(6) . .
Fe1 C10 C9 C7 123.4(4) . .
Fe1 C17 C16 C15 59.0(4) . .
Fe1 C17 C18 C19 -59.0(4) . .
Fe1 C16 C15 C19 59.7(4) . .
Fe1 C12 C11 C10 59.2(3) . .
Fe1 C12 C13 C14 -59.2(4) . .
Fe1 C14 C13 C12 59.6(4) . .
Fe1 C19 C18 C17 59.5(4) . .
Fe1 C19 C15 C16 -59.9(4) . .
C10 C14 C13 Fe1 -58.6(4) . .
C10 C14 C13 C12 1.0(6) . .
C17 C16 C15 Fe1 -59.3(4) . .
C17 C16 C15 C19 0.4(6) . .
C16 C17 C18 Fe1 59.7(4) . .
C16 C17 C18 C19 0.8(6) . .
C11 C10 C14 Fe1 -60.1(3) . .
C11 C10 C14 C13 -0.8(6) . .
C11 C10 C9 C8 30.9(8) . .
C11 C10 C9 C7 -144.7(5) . .
C11 C12 C13 Fe1 58.3(4) . .
C11 C12 C13 C14 -0.8(6) . .
C14 C10 C11 Fe1 59.8(3) . .
C14 C10 C11 C12 0.3(5) . .
C14 C10 C9 C8 -147.4(5) . .
C14 C10 C9 C7 37.0(6) . .
C13 C12 C11 Fe1 -58.8(4) . .
C13 C12 C11 C10 0.3(6) . .
C18 C17 C16 Fe1 -59.7(4) . .
C18 C17 C16 C15 -0.7(6) . .
C18 C19 C15 Fe1 60.0(4) . .
C18 C19 C15 C16 0.1(7) . .
C15 C19 C18 Fe1 -60.0(4) . .
C15 C19 C18 C17 -0.5(7) . .
O2 C27 C28 C28 -31.2(6) . 4
N2 C8 C9 C10 -178.6(4) . .
N2 C8 C9 C7 -3.3(7) . .
N2 C8 C6 C4 3.3(5) . .
N2 C2 C4 C6 1.2(5) . .
C8 N2 C2 C4 0.9(5) . .
C8 C6 C4 C2 -2.7(5) . .
C27 O2 C27 C28 12.3(2) 4 .
C7 N1 C1 C3 0.3(6) . .
C9 C10 C11 Fe1 -118.6(5) . .
C9 C10 C11 C12 -178.2(5) . .
C9 C10 C14 Fe1 118.6(5) . .
C9 C10 C14 C13 177.8(4) . .
C9 C8 C6 C4 -166.8(4) . .
C9 C7 N1 U1 28.0(6) . .
C9 C7 N1 C1 -167.1(4) . .
C9 C7 C5 C3 166.2(5) . .
C6 C8 C9 C10 -9.6(7) . .
C6 C8 C9 C7 165.7(4) . .
N1 C7 C9 C10 -165.2(4) . .
N1 C7 C9 C8 19.2(7) . .
N1 C7 C5 C3 -1.0(6) . .
N1 C1 C3 C5 -0.9(6) . .
C1 C3 C5 C7 1.2(6) . .
C5 C7 C9 C10 29.5(7) . .
C5 C7 C9 C8 -146.1(5) . .
C5 C7 N1 U1 -164.4(3) . .
C5 C7 N1 C1 0.5(5) . .
C2 N2 C8 C9 168.6(4) . .
C2 N2 C8 C6 -2.6(5) . .
C21 C22 C23 C21 -36(16) . 8_665
C21 C22 C23 C22 -94(15) . 8_665
C21 C22 C23 C20 -87(14) . .
C21 C22 C23 C20 -131(13) . 8_665
C21 C22 C20 C22 164(4) . 8_665
C21 C22 C20 C23 -44(3) . 9_545
C21 C22 C20 C23 157(5) . .
C21 C23 C20 C21 -125(3) 8_665 .
C21 C23 C20 C22 46(3) 8_665 8_665
C21 C23 C20 C22 -141(5) 8_665 .
C21 C23 C20 C23 -166(4) 8_665 9_545
C22 C23 C20 C21 16(4) . .
C22 C23 C20 C21 -170(4) 8_665 .
C22 C23 C20 C22 -174(6) . 8_665
C22 C23 C20 C22 174(6) 8_665 .
C22 C23 C20 C23 -25(5) . 9_545
C22 C23 C20 C23 148(5) 8_665 9_545
C26 C25 C26 C26 -134(13) 4 3_765
C26 C25 C26 C26 -140(10) 5_765 2_645
C26 C25 C26 C26 95(11) 6_645 2_645
C26 C25 C26 C26 160(13) 4 2_645
C26 C25 C26 C26 -73(10) 5_765 3_765
C26 C25 C26 C26 161(11) 6_645 3_765
C26 C25 C26 C26 -66.3(16) 3_765 2_645
C26 C25 C26 C26 66.3(16) 2_645 3_765
C26 C25 C26 C24 -160(13) 2_645 2_645
C26 C25 C26 C24 -54.5(16) 5_765 .
C26 C25 C26 C24 54.5(16) 6_645 3_765
C26 C25 C26 C24 119(2) 4 3_765
C26 C25 C26 C24 -106(10) 3_765 3_765
C26 C25 C26 C24 179.99(3) 6_645 .
C26 C25 C26 C24 61(2) 5_765 2_645
C26 C25 C26 C24 -115(2) 4 .
C26 C25 C26 C24 0.000(18) 4 2_645
C26 C25 C26 C24 -40(10) 2_645 3_765
C26 C25 C26 C24 -179.99(3) 5_765 3_765
C26 C25 C26 C24 -65(2) 6_645 2_645
C26 C25 C26 C24 85(11) 2_645 .
C26 C25 C26 C24 19(11) 3_765 .
C26 C25 C26 C24 134(13) 3_765 2_645
C26 C25 C24 C26 180.000(14) 3_765 5_765
C26 C25 C24 C26 180.000(15) 5_765 3_765
C26 C25 C24 C26 180.000(16) 2_645 4
C26 C25 C24 C26 180.000(12) 4 2_645
C26 C25 C24 C26 -147(8) 3_765 4
C26 C25 C24 C26 180.00(2) 6_645 .
C26 C25 C24 C26 -48(6) 2_645 .
C26 C25 C24 C26 -132(6) 6_645 2_645
C26 C25 C24 C26 16(10) . 3_765
C26 C25 C24 C26 -48(6) 4 6_645
C26 C25 C24 C26 48(6) 6_645 4
C26 C25 C24 C26 -16(10) 3_765 .
C26 C25 C24 C26 147(8) 4 3_765
C26 C25 C24 C26 180.00(3) . 6_645
C26 C25 C24 C26 147(8) 2_645 5_765
C26 C25 C24 C26 16(9) 6_645 5_765
C26 C25 C24 C26 -147(8) 5_765 2_645
C26 C25 C24 C26 48(6) . 2_645
C26 C25 C24 C26 -164(10) . 5_765
C26 C25 C24 C26 164(10) 3_765 6_645
C26 C25 C24 C26 132(6) 2_645 6_645
C26 C25 C24 C26 -16(10) 5_765 6_645
C26 C25 C24 C26 -164(10) 6_645 3_765
C26 C25 C24 C26 -33(8) 4 5_765
C26 C25 C24 C26 132(6) 4 .
C26 C25 C24 C26 33(8) 5_765 4
C26 C25 C24 C26 33(8) 3_765 2_645
C26 C25 C24 C26 164(9) 5_765 .
C26 C25 C24 C26 -33(8) 2_645 3_765
C26 C25 C24 C26 -132(6) . 4
C26 C25 C24 C24 96(6) 3_765 3_765
C26 C25 C24 C24 -84(6) 5_765 3_765
C26 C25 C24 C24 63(4) 2_645 3_765
C26 C25 C24 C24 96(6) 5_765 2_645
C26 C25 C24 C24 -117(4) 4 3_765
C26 C25 C24 C24 112(4) 6_645 2_645
C26 C25 C24 C24 -68(4) 6_645 3_765
C26 C25 C24 C24 63(4) 4 2_645
C26 C25 C24 C24 -68(4) . 2_645
C26 C25 C24 C24 112(4) . 3_765
C26 C25 C24 C24 -84(6) 3_765 2_645
C26 C25 C24 C24 -117(4) 2_645 2_645
C24 C25 C26 C26 160(13) 2_645 2_645
C24 C25 C26 C26 106(10) 3_765 3_765
C24 C25 C26 C26 -134(13) 2_645 3_765
C24 C25 C26 C26 -85(11) . 2_645
C24 C25 C26 C26 40(10) 3_765 2_645
C24 C25 C26 C26 -19(11) . 3_765
C24 C25 C26 C24 115(2) . 2_645
C24 C25 C26 C24 -119(2) 3_765 2_645
C24 C25 C26 C24 119(2) 2_645 3_765
C24 C25 C26 C24 125.5(16) 3_765 .
C24 C25 C26 C24 -115(2) 2_645 .
C24 C25 C26 C24 -125.5(16) . 3_765
C24 C25 C24 C26 84(6) 3_765 5_765
C24 C25 C24 C26 117(4) 3_765 4
C24 C25 C24 C26 -112(4) 2_645 6_645
C24 C25 C24 C26 -63(4) 3_765 2_645
C24 C25 C24 C26 117(4) 2_645 2_645
C24 C25 C24 C26 -96(6) 2_645 5_765
C24 C25 C24 C26 -96(6) 3_765 3_765
C24 C25 C24 C26 84(6) 2_645 3_765
C24 C25 C24 C26 68(4) 2_645 .
C24 C25 C24 C26 -112(4) 3_765 .
C24 C25 C24 C26 -63(4) 2_645 4
C24 C25 C24 C26 68(4) 3_765 6_645
C24 C25 C24 C24 180.000(5) 3_765 2_645
C24 C25 C24 C24 180.000(4) 2_645 3_765
C23 C21 C22 C23 139(14) 9_545 .
C23 C21 C22 C20 59(5) 9_545 .
C23 C21 C22 C20 -43(2) 9_545 9_545
C23 C22 C23 C21 87(8) 9_545 8_665
C23 C22 C23 C22 29(9) 9_545 8_665
C23 C22 C23 C20 35(6) 9_545 .
C23 C22 C23 C20 -9(9) 9_545 8_665
C23 C22 C20 C21 -157(5) . .
C23 C22 C20 C21 44(3) 9_545 .
C23 C22 C20 C22 7(6) . 8_665
C23 C22 C20 C22 -152(6) 9_545 8_665
C23 C22 C20 C23 159(4) . 9_545
C23 C22 C20 C23 -159(4) 9_545 .
C20 C21 C22 C23 81(14) . .
C20 C21 C22 C23 -59(5) . 9_545
C20 C21 C22 C20 -102(6) . 9_545
C20 C22 C23 C21 51(6) . 8_665
C20 C22 C23 C21 147(4) 9_545 8_665
C20 C22 C23 C22 89(5) 9_545 8_665
C20 C22 C23 C22 -7(6) . 8_665
C20 C22 C23 C20 51(7) 9_545 8_665
C20 C22 C23 C20 -44(6) . 8_665
C20 C22 C23 C20 95(7) 9_545 .
C20 C22 C20 C21 80(4) 9_545 .
C20 C22 C20 C22 -116(4) 9_545 8_665
C20 C22 C20 C23 -123(4) 9_545 .
C20 C22 C20 C23 36(3) 9_545 9_545
C20 C23 C20 C21 163(2) 8_665 .
C20 C23 C20 C22 -26(3) 8_665 8_665
C20 C23 C20 C22 148(4) 8_665 .
C20 C23 C20 C23 122(3) 8_665 9_545
