#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:18:00 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180033 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/27/7032799.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_7032799
loop_
_publ_author_name
'Basile, Madeline'
'Unruh, Daniel K.'
'Flores, Erin'
'Johns, Adam'
'Forbes, Tori Z.'
_publ_section_title
;
 Structural characterization of environmentally relevant ternary uranyl
 citrate complexes present in aqueous solutions and solid state materials.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2597
_journal_page_last               2605
_journal_paper_doi               10.1039/c4dt02442g
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C32 H52 Fe2 Mg N4 O43 U2'
_chemical_formula_weight         1792.84
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-11-14T16:30:09-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                84.120(2)
_cell_angle_beta                 88.101(2)
_cell_angle_gamma                83.115(2)
_cell_formula_units_Z            1
_cell_length_a                   9.2106(6)
_cell_length_b                   9.8799(7)
_cell_length_c                   15.1866(10)
_cell_measurement_reflns_used    9103
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      2.23
_cell_volume                     1364.49(16)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'APEX2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CrystalMaker v2.7.7'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23483
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.105
_diffrn_reflns_theta_min         1.348
_exptl_absorpt_coefficient_mu    6.568
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6154
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            dark--yellow
_exptl_crystal_density_diffrn    2.182
_exptl_crystal_description       blade
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         3.271
_refine_diff_density_min         -1.721
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         6002
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0326P)²+7.7822P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0795
_refine_ls_wR_factor_ref         0.0836
_reflns_number_gt                5297
_reflns_number_total             6002
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4dt02442g2.cif
_cod_data_source_block           U2Fe2-1
_cod_depositor_comments
'Adding full bibliography for 7032797--7032801.cif.'
_cod_database_code               7032799
#BEGIN Tags that were not found in dictionaries:
_shelx_estimated_absorpt_t_min   0.506
_shelx_estimated_absorpt_t_max   0.694
#END Tags that were not found in dictionaries
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.98101(2) 0.31775(2) 0.09550(2) 0.02742(7) Uani 1 d . .
Fe1 Fe 1.24040(9) 0.17535(7) 0.25732(5) 0.02437(16) Uani 1 d . .
Mg1 Mg 1 0.5 0.5 0.0267(5) Uani 1 d . .
O1 O 1.1661(5) 0.3262(4) 0.3363(2) 0.0299(8) Uani 1 d . .
O2 O 1.0540(5) 0.2912(4) 0.5021(2) 0.0306(9) Uani 1 d . .
H2E H 1.095(7) 0.285(7) 0.444(2) 0.05 Uiso 1 d . .
H2F H 0.980(6) 0.232(6) 0.513(4) 0.05 Uiso 1 d . .
O3 O 1.2216(4) 0.3184(4) 0.1571(2) 0.0258(8) Uani 1 d . .
O4 O 1.2248(4) 0.0478(4) 0.3667(3) 0.0313(9) Uani 1 d . .
O5 O 1.4394(4) 0.2322(4) 0.2619(3) 0.0317(9) Uani 1 d . .
O6 O 1.0469(4) 0.1543(4) 0.2188(2) 0.0266(8) Uani 1 d . .
O7 O 1.1004(5) 0.5332(4) 0.3765(3) 0.0354(10) Uani 1 d . .
O8 O 1.2238(5) 0.7108(4) 0.6609(3) 0.0332(9) Uani 1 d . .
H8A H 1.138(4) 0.715(7) 0.698(4) 0.05 Uiso 1 d . .
H8B H 1.308(4) 0.665(7) 0.693(4) 0.05 Uiso 1 d . .
O9 O 0.8172(5) 0.1445(4) 0.1399(3) 0.0378(10) Uani 1 d . .
O10 O 1.1454(5) -0.1195(4) 0.4516(3) 0.0382(10) Uani 1 d . .
O11 O 1.3206(5) 0.0136(4) 0.1958(3) 0.0401(10) Uani 1 d . .
O12 O 1.1184(5) 0.5127(4) 0.0321(3) 0.0369(10) Uani 1 d . .
O13 O 1.0597(5) 0.2090(4) 0.0173(3) 0.0393(10) Uani 1 d . .
O14 O 1.1969(5) 0.5060(5) 0.5595(3) 0.0442(11) Uani 1 d . .
H14C H 1.201(8) 0.575(5) 0.598(3) 0.05 Uiso 1 d . .
H14D H 1.244(3) 0.543(6) 0.5075(18) 0.05 Uiso 1 d . .
O15 O 0.9012(4) 0.4288(4) 0.1727(2) 0.0304(9) Uani 1 d . .
O16 O 1.2656(5) 0.6558(4) -0.0240(3) 0.0409(10) Uani 1 d . .
O17 O 0.7604(6) -0.0474(5) 0.2177(4) 0.0616(16) Uani 1 d . .
O18 O 1.5404(6) 0.4238(5) 0.2468(4) 0.0656(17) Uani 1 d . .
O19 O 1.3262(7) -0.1957(5) 0.1656(5) 0.086(2) Uani 1 d . .
O20A O 0.6879(18) -0.2628(16) 0.3261(11) 0.093(3) Uiso 0.5 d . .
O20B O 0.6100(18) -0.3057(16) 0.3448(11) 0.093(3) Uiso 0.5 d . .
O21A O 1.4161(13) 0.6110(13) 0.4129(8) 0.067(2) Uiso 0.5 d . .
O21B O 1.4382(13) 0.5129(13) 0.4397(8) 0.067(2) Uiso 0.5 d . .
O22 O 1.6585(12) 0.6560(11) 0.1770(7) 0.061(3) Uiso 0.5 d . .
C1 C 1.1276(6) -0.0347(5) 0.3876(3) 0.0247(11) Uani 1 d . .
C2 C 0.9977(7) 0.0236(5) 0.2357(4) 0.0302(12) Uani 1 d . .
C3 C 0.9885(6) -0.0191(6) 0.3360(3) 0.0290(12) Uani 1 d . .
H3A H 0.9178 0.0494 0.3627 0.035 Uiso 1 calc . .
H3B H 0.9471 -0.1076 0.3446 0.035 Uiso 1 calc . .
C4 C 1.2565(8) -0.0905(6) 0.1843(4) 0.0402(15) Uani 1 d . .
C5 C 1.0906(8) -0.0818(6) 0.1837(4) 0.0407(15) Uani 1 d . .
H5A H 1.0635 -0.1733 0.2059 0.049 Uiso 1 calc . .
H5B H 1.0606 -0.0641 0.1211 0.049 Uiso 1 calc . .
C6 C 0.8445(8) 0.0403(6) 0.1961(4) 0.0397(15) Uani 1 d . .
C7 C 1.4439(7) 0.3564(6) 0.2329(4) 0.0329(13) Uani 1 d . .
C8 C 1.2430(6) 0.5608(6) 0.0321(4) 0.0313(12) Uani 1 d . .
C9 C 1.3616(6) 0.4985(6) 0.0948(4) 0.0318(12) Uani 1 d . .
H9A H 1.4167 0.5722 0.1109 0.038 Uiso 1 calc . .
H9B H 1.4305 0.4336 0.0638 0.038 Uiso 1 calc . .
C10 C 1.3067(7) 0.4238(6) 0.1788(4) 0.0311(12) Uani 1 d . .
C11 C 1.1554(6) 0.4561(5) 0.3221(3) 0.0273(11) Uani 1 d . .
C12 C 1.2122(7) 0.5219(6) 0.2362(4) 0.0334(13) Uani 1 d . .
H12A H 1.2708 0.5947 0.2495 0.04 Uiso 1 calc . .
H12B H 1.1277 0.5665 0.2011 0.04 Uiso 1 calc . .
N1 N 1.4931(7) 0.9088(6) 0.4344(4) 0.0491(14) Uani 1 d . .
H1A H 1.5368 0.8301 0.4032 0.059 Uiso 1 calc . .
H1B H 1.397 0.9425 0.4081 0.059 Uiso 1 calc . .
C13 C 1.4114(7) 0.9819(8) 0.5780(4) 0.0446(16) Uani 1 d . .
H13A H 1.3127 1.0176 0.5562 0.053 Uiso 1 calc . .
H13B H 1.4022 0.9514 0.6419 0.053 Uiso 1 calc . .
C14 C 1.4717(8) 0.8629(7) 0.5293(4) 0.0437(16) Uani 1 d . .
H14A H 1.5663 0.8215 0.5548 0.052 Uiso 1 calc . .
H14B H 1.4032 0.7924 0.5357 0.052 Uiso 1 calc . .
N2A N 0.5631(12) -0.0387(11) 0.0852(7) 0.038(2) Uiso 0.5 d A 1
H2A H 0.4796 -0.0695 0.1215 0.046 Uiso 0.5 calc A 1
H2B H 0.6496 -0.0492 0.1234 0.046 Uiso 0.5 calc A 1
C15A C 0.5931(17) -0.1232(15) 0.0114(10) 0.043(3) Uiso 0.5 d A 1
H15A H 0.6082 -0.221 0.0349 0.051 Uiso 0.5 calc A 1
H15B H 0.6843 -0.1003 -0.0199 0.051 Uiso 0.5 calc A 1
C16A C 0.5295(18) 0.1017(18) 0.0525(11) 0.048(4) Uiso 0.5 d A 1
H16A H 0.6177 0.135 0.0229 0.057 Uiso 0.5 calc A 1
H16B H 0.5025 0.1564 0.1029 0.057 Uiso 0.5 calc A 1
N2B N 0.5563(9) 0.0582(10) 0.0744(6) 0.0159(17) Uiso 0.5 d B 2
H2C H 0.624 0.1149 0.0987 0.019 Uiso 0.5 calc B 2
H2D H 0.4952 0.0212 0.1239 0.019 Uiso 0.5 calc B 2
C15B C 0.5402(13) -0.1456(10) -0.0072(7) 0.019(2) Uiso 0.5 d B 2
H15C H 0.599 -0.2201 -0.036 0.023 Uiso 0.5 calc B 2
H15D H 0.479 -0.1878 0.0403 0.023 Uiso 0.5 calc B 2
C16B C 0.6420(10) -0.0572(9) 0.0326(6) 0.0152(17) Uiso 0.5 d B 2
H16C H 0.7036 -0.1146 0.0776 0.018 Uiso 0.5 calc B 2
H16D H 0.7074 -0.0201 -0.0146 0.018 Uiso 0.5 calc B 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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 '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
O13 U1 O15 179.12(17) . .
O13 U1 O6 93.51(16) . .
O15 U1 O6 87.37(15) . .
O13 U1 O3 89.54(17) . .
O15 U1 O3 90.86(16) . .
O6 U1 O3 62.80(12) . .
O13 U1 O9 87.34(19) . .
O15 U1 O9 93.08(16) . .
O6 U1 O9 61.79(13) . .
O3 U1 O9 124.16(12) . .
O13 U1 O12 92.63(18) . .
O15 U1 O12 86.83(15) . .
O6 U1 O12 127.46(13) . .
O3 U1 O12 65.13(12) . .
O9 U1 O12 170.70(13) . .
O13 U1 O16 92.19(18) . 2_765
O15 U1 O16 87.33(17) . 2_765
O6 U1 O16 123.28(13) . 2_765
O3 U1 O16 173.52(12) . 2_765
O9 U1 O16 62.20(13) . 2_765
O12 U1 O16 108.53(13) . 2_765
O13 U1 O12 88.72(16) . 2_765
O15 U1 O12 90.41(15) . 2_765
O6 U1 O12 173.66(13) . 2_765
O3 U1 O12 123.21(13) . 2_765
O9 U1 O12 112.44(14) . 2_765
O12 U1 O12 58.27(18) . 2_765
O16 U1 O12 50.62(14) 2_765 2_765
O13 U1 C8 90.12(17) . 2_765
O15 U1 C8 89.13(17) . 2_765
O6 U1 C8 147.87(15) . 2_765
O3 U1 C8 149.23(14) . 2_765
O9 U1 C8 86.55(15) . 2_765
O12 U1 C8 84.15(15) . 2_765
O16 U1 C8 24.60(15) 2_765 2_765
O12 U1 C8 26.04(15) 2_765 2_765
O6 Fe1 O3 80.21(15) . .
O6 Fe1 O5 162.51(15) . .
O3 Fe1 O5 82.64(16) . .
O6 Fe1 O11 89.39(18) . .
O3 Fe1 O11 100.69(16) . .
O5 Fe1 O11 90.42(18) . .
O6 Fe1 O4 93.48(15) . .
O3 Fe1 O4 169.45(17) . .
O5 Fe1 O4 103.99(15) . .
O11 Fe1 O4 87.60(18) . .
O6 Fe1 O1 93.83(16) . .
O3 Fe1 O1 86.85(14) . .
O5 Fe1 O1 88.63(17) . .
O11 Fe1 O1 172.22(17) . .
O4 Fe1 O1 85.14(16) . .
O2 Mg1 O2 180 . 2_766
O2 Mg1 O14 87.43(18) . .
O2 Mg1 O14 92.56(18) 2_766 .
O2 Mg1 O14 92.57(18) . 2_766
O2 Mg1 O14 87.44(18) 2_766 2_766
O14 Mg1 O14 180 . 2_766
O2 Mg1 O7 88.41(15) . 2_766
O2 Mg1 O7 91.59(15) 2_766 2_766
O14 Mg1 O7 90.17(18) . 2_766
O14 Mg1 O7 89.83(18) 2_766 2_766
O2 Mg1 O7 91.59(15) . .
O2 Mg1 O7 88.41(15) 2_766 .
O14 Mg1 O7 89.83(18) . .
O14 Mg1 O7 90.17(18) 2_766 .
O7 Mg1 O7 180 2_766 .
O2 Mg1 H14D 93.6(15) . .
O2 Mg1 H14D 86.4(15) 2_766 .
O14 Mg1 H14D 23.8(6) . .
O14 Mg1 H14D 156.2(6) 2_766 .
O7 Mg1 H14D 113.3(7) 2_766 .
O7 Mg1 H14D 66.7(7) . .
C11 O1 Fe1 131.4(3) . .
Mg1 O2 H2E 101(4) . .
Mg1 O2 H2F 120(4) . .
H2E O2 H2F 110(4) . .
C10 O3 Fe1 106.1(3) . .
C10 O3 U1 134.8(3) . .
Fe1 O3 U1 107.06(16) . .
C1 O4 Fe1 128.5(3) . .
C7 O5 Fe1 112.6(4) . .
C2 O6 Fe1 117.8(3) . .
C2 O6 U1 125.7(3) . .
Fe1 O6 U1 109.92(16) . .
C11 O7 Mg1 133.4(4) . .
H8A O8 H8B 111(4) . .
C6 O9 U1 126.1(4) . .
C4 O11 Fe1 127.2(4) . .
C8 O12 U1 143.4(3) . .
C8 O12 U1 94.2(3) . 2_765
U1 O12 U1 121.73(18) . 2_765
Mg1 O14 H14C 117(4) . .
Mg1 O14 H14D 94.9(15) . .
H14C O14 H14D 102(4) . .
C8 O16 U1 97.0(4) . 2_765
O10 C1 O4 119.8(5) . .
O10 C1 C3 120.5(5) . .
O4 C1 C3 119.6(4) . .
O6 C2 C5 110.9(5) . .
O6 C2 C6 105.0(4) . .
C5 C2 C6 105.7(5) . .
O6 C2 C3 110.8(4) . .
C5 C2 C3 113.8(5) . .
C6 C2 C3 110.2(5) . .
C1 C3 C2 118.0(5) . .
C1 C3 H3A 107.8 . .
C2 C3 H3A 107.8 . .
C1 C3 H3B 107.8 . .
C2 C3 H3B 107.8 . .
H3A C3 H3B 107.1 . .
O19 C4 O11 120.6(7) . .
O19 C4 C5 117.8(6) . .
O11 C4 C5 121.3(5) . .
C4 C5 C2 119.7(5) . .
C4 C5 H5A 107.4 . .
C2 C5 H5A 107.4 . .
C4 C5 H5B 107.4 . .
C2 C5 H5B 107.4 . .
H5A C5 H5B 106.9 . .
O17 C6 O9 125.4(6) . .
O17 C6 C2 119.6(5) . .
O9 C6 C2 115.0(6) . .
O18 C7 O5 125.1(5) . .
O18 C7 C10 120.2(5) . .
O5 C7 C10 114.6(5) . .
O16 C8 O12 118.1(5) . .
O16 C8 C9 120.2(5) . .
O12 C8 C9 121.6(5) . .
O16 C8 U1 58.4(3) . 2_765
O12 C8 U1 59.7(3) . 2_765
C9 C8 U1 178.0(4) . 2_765
C8 C9 C10 114.3(5) . .
C8 C9 H9A 108.7 . .
C10 C9 H9A 108.7 . .
C8 C9 H9B 108.7 . .
C10 C9 H9B 108.7 . .
H9A C9 H9B 107.6 . .
O3 C10 C9 109.7(5) . .
O3 C10 C12 109.2(5) . .
C9 C10 C12 111.7(5) . .
O3 C10 C7 109.7(4) . .
C9 C10 C7 107.7(5) . .
C12 C10 C7 108.8(5) . .
O7 C11 O1 122.9(5) . .
O7 C11 C12 117.2(5) . .
O1 C11 C12 119.9(5) . .
C11 C12 C10 115.2(5) . .
C11 C12 H12A 108.5 . .
C10 C12 H12A 108.5 . .
C11 C12 H12B 108.5 . .
C10 C12 H12B 108.5 . .
H12A C12 H12B 107.5 . .
C13 N1 C14 111.6(5) 2_876 .
C13 N1 H1A 109.3 2_876 .
C14 N1 H1A 109.3 . .
C13 N1 H1B 109.3 2_876 .
C14 N1 H1B 109.3 . .
H1A N1 H1B 108 . .
N1 C13 C14 110.8(5) 2_876 .
N1 C13 H13A 109.5 2_876 .
C14 C13 H13A 109.5 . .
N1 C13 H13B 109.5 2_876 .
C14 C13 H13B 109.5 . .
H13A C13 H13B 108.1 . .
N1 C14 C13 109.9(5) . .
N1 C14 H14A 109.7 . .
C13 C14 H14A 109.7 . .
N1 C14 H14B 109.7 . .
C13 C14 H14B 109.7 . .
H14A C14 H14B 108.2 . .
C16A N2A C15A 110.2(11) . .
C16A N2A H2A 109.6 . .
C15A N2A H2A 109.6 . .
C16A N2A H2B 109.6 . .
C15A N2A H2B 109.6 . .
H2A N2A H2B 108.1 . .
N2A C15A C16A 111.7(12) . 2_655
N2A C15A H15A 109.3 . .
C16A C15A H15A 109.3 2_655 .
N2A C15A H15B 109.3 . .
C16A C15A H15B 109.3 2_655 .
H15A C15A H15B 107.9 . .
N2A C16A C15A 112.4(13) . 2_655
N2A C16A H16A 109.1 . .
C15A C16A H16A 109.1 2_655 .
N2A C16A H16B 109.1 . .
C15A C16A H16B 109.1 2_655 .
H16A C16A H16B 107.9 . .
C16B N2B C15B 110.3(7) . 2_655
C16B N2B H2C 109.6 . .
C15B N2B H2C 109.6 2_655 .
C16B N2B H2D 109.6 . .
C15B N2B H2D 109.6 2_655 .
H2C N2B H2D 108.1 . .
N2B C15B C16B 109.7(8) 2_655 .
N2B C15B H15C 109.7 2_655 .
C16B C15B H15C 109.7 . .
N2B C15B H15D 109.7 2_655 .
C16B C15B H15D 109.7 . .
H15C C15B H15D 108.2 . .
N2B C16B C15B 110.9(7) . .
N2B C16B H16C 109.5 . .
C15B C16B H16C 109.5 . .
N2B C16B H16D 109.5 . .
C15B C16B H16D 109.5 . .
H16C C16B H16D 108 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O13 1.763(4) .
U1 O15 1.770(4) .
U1 O6 2.389(3) .
U1 O3 2.435(4) .
U1 O9 2.445(4) .
U1 O12 2.522(4) .
U1 O16 2.524(4) 2_765
U1 O12 2.546(4) 2_765
Fe1 O6 1.935(4) .
Fe1 O3 1.966(3) .
Fe1 O5 1.985(4) .
Fe1 O11 1.987(4) .
Fe1 O4 1.991(4) .
Fe1 O1 2.048(4) .
Mg1 O2 2.060(4) .
Mg1 O14 2.063(5) .
Mg1 O7 2.076(4) .
Mg1 H14D 2.34(2) .
O1 C11 1.272(6) .
O2 H2E 0.95(2) .
O3 C10 1.446(7) .
O4 C1 1.292(6) .
O5 C7 1.265(7) .
O6 C2 1.415(6) .
O7 C11 1.237(6) .
O8 H8A 0.96(5) .
O9 C6 1.274(7) .
O10 C1 1.219(6) .
O11 C4 1.275(8) .
O12 C8 1.294(7) .
O14 H14D 0.949(19) .
O16 C8 1.233(7) .
O17 C6 1.243(8) .
O18 C7 1.209(8) .
O19 C4 1.209(8) .
O20A O20B 0.900(18) .
O21A O21B 1.011(15) .
C1 C3 1.508(7) .
C2 C5 1.533(8) .
C2 C6 1.536(8) .
C2 C3 1.540(7) .
C3 H3A 0.99 .
C3 H3B 0.99 .
C4 C5 1.521(10) .
C5 H5A 0.99 .
C5 H5B 0.99 .
C7 C10 1.572(8) .
C8 C9 1.506(8) .
C9 C10 1.510(7) .
C9 H9A 0.99 .
C9 H9B 0.99 .
C10 C12 1.542(8) .
C11 C12 1.504(7) .
C12 H12A 0.99 .
C12 H12B 0.99 .
N1 C13 1.466(9) 2_876
N1 C14 1.480(8) .
N1 H1A 0.99 .
N1 H1B 0.99 .
C13 C14 1.494(10) .
C13 H13A 0.99 .
C13 H13B 0.99 .
C14 H14A 0.99 .
C14 H14B 0.99 .
N2A C16A 1.425(19) .
N2A C15A 1.465(18) .
N2A H2A 0.99 .
N2A H2B 0.99 .
C15A C16A 1.50(2) 2_655
C15A H15A 0.99 .
C15A H15B 0.99 .
C16A H16A 0.99 .
C16A H16B 0.99 .
N2B C16B 1.492(12) .
N2B C15B 1.507(13) 2_655
N2B H2C 0.99 .
N2B H2D 0.99 .
C15B C16B 1.532(13) .
C15B H15C 0.99 .
C15B H15D 0.99 .
C16B H16C 0.99 .
C16B H16D 0.99 .
