#------------------------------------------------------------------------------
#$Date: 2019-11-23 10:37:52 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232898 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/83/4348398.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_4348398
loop_
_publ_author_name
'Serezhkin, Viktor N.'
'Grigoriev, Mikhail S.'
'Abdulmyanov, Aleksey R.'
'Fedoseev, Aleksandr M.'
'Savchenkov, Anton V.'
'Serezhkina, Larisa B.'
_publ_section_title
;
 Synthesis and X-ray Crystallography of [Mg(H2O)6][AnO2(C2H5COO)3]2 (An =
 U, Np, or Pu).
;
_journal_issue                   15
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7688
_journal_page_last               7693
_journal_paper_doi               10.1021/acs.inorgchem.6b01154
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         '2(C9 H15 Np O8), H12 Mg O6'
_chemical_formula_sum            'C18 H42 Mg Np2 O22'
_chemical_formula_weight         1108.82
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            12
_cell_length_a                   21.0085(4)
_cell_length_b                   21.0085
_cell_length_c                   26.4223(5)
_cell_measurement_reflns_used    6934
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.03
_cell_measurement_theta_min      3.018
_cell_volume                     10099.3(3)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'Bruker KAPPA APEX II area-detector diffractometer'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            32095
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_min         4.080
_exptl_absorpt_coefficient_mu    4.050
_exptl_absorpt_correction_T_max  0.615
_exptl_absorpt_correction_T_min  0.533
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_density_diffrn    2.188
_exptl_crystal_description       fragment
_exptl_crystal_F_000             6288
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.843
_refine_diff_density_min         -0.797
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         6541
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0285
_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)+(0.0120P)²+21.0373P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0474
_refine_ls_wR_factor_ref         0.0510
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5377
_reflns_number_total             6541
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b01154_si_002.cif
_cod_data_source_block           MgNp
_cod_original_cell_volume        10099.3(4)
_cod_database_code               4348398
_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   0.368
_shelx_estimated_absorpt_t_max   0.521
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
Np1 Np 0.09783(2) 0.38139(2) 0.04546(2) 0.01252(4) Uani 1 1 d . . .
Np2 Np 0.0000 0.0000 0.18367(2) 0.01079(5) Uani 1 3 d S T P
Mg1 Mg 0.3333 0.6667 0.1667 0.0095(6) Uani 1 6 d S T P
Mg2 Mg 0.1667 0.3333 -0.1667 0.0099(3) Uani 1 2 d S . P
O1 O 0.13908(14) 0.33688(16) 0.07538(9) 0.0212(6) Uani 1 1 d . . .
O2 O 0.05588(16) 0.42539(15) 0.01588(10) 0.0248(6) Uani 1 1 d . . .
O3 O 0.02659(14) 0.36312(15) 0.12677(10) 0.0207(6) Uani 1 1 d . . .
O4 O -0.01640(14) 0.26354(14) 0.04221(9) 0.0195(6) Uani 1 1 d . . .
O5 O 0.05874(13) 0.28482(13) -0.02089(9) 0.0141(5) Uani 1 1 d . . .
O6 O 0.18359(15) 0.41576(15) -0.02530(9) 0.0223(6) Uani 1 1 d . . .
O7 O 0.22547(14) 0.48703(15) 0.04051(10) 0.0219(6) Uani 1 1 d . . .
O8 O 0.13078(16) 0.46437(16) 0.11757(10) 0.0308(7) Uani 1 1 d . . .
O9 O 0.0000 0.0000 0.11747(16) 0.0185(10) Uani 1 3 d S T P
O10 O 0.0000 0.0000 0.24980(16) 0.0177(10) Uani 1 3 d S T P
O11 O -0.12782(13) -0.01534(13) 0.18511(9) 0.0151(5) Uani 1 1 d . . .
O12 O -0.11824(14) -0.11390(13) 0.18302(10) 0.0177(6) Uani 1 1 d . . .
OW1 O 0.26936(17) 0.57752(16) 0.12280(11) 0.0202(6) Uani 1 1 d . . .
H1A H 0.228(3) 0.553(3) 0.1294(18) 0.034(15) Uiso 1 1 d . . .
H1B H 0.271(2) 0.566(2) 0.0951(17) 0.021(12) Uiso 1 1 d . . .
OW2 O 0.15281(15) 0.27789(15) -0.09955(10) 0.0147(5) Uani 1 1 d . . .
H2C H 0.122(3) 0.282(3) -0.0790(18) 0.043(15) Uiso 1 1 d . . .
H2D H 0.188(3) 0.282(2) -0.0825(16) 0.030(13) Uiso 1 1 d . . .
OW3 O 0.15056(15) 0.40834(15) -0.12778(11) 0.0151(5) Uani 1 1 d . . .
H3D H 0.161(2) 0.409(2) -0.0944(18) 0.033(13) Uiso 1 1 d . . .
H3E H 0.169(3) 0.447(3) -0.1361(17) 0.032(15) Uiso 1 1 d . . .
OW4 O 0.27828(15) 0.39732(17) -0.15499(11) 0.0163(6) Uani 1 1 d . . .
H4A H 0.310(4) 0.385(4) -0.151(3) 0.11(3) Uiso 1 1 d . . .
H4B H 0.299(3) 0.438(3) -0.1510(17) 0.031(15) Uiso 1 1 d . . .
C1 C 0.0007(2) 0.2403(2) 0.00266(13) 0.0151(7) Uani 1 1 d . . .
C2 C -0.0456(2) 0.1626(2) -0.01279(16) 0.0275(10) Uani 1 1 d . . .
H2A H -0.0964 0.1528 -0.0175 0.033 Uiso 1 1 calc R U .
H2B H -0.0465 0.1313 0.0156 0.033 Uiso 1 1 calc R U .
C3 C -0.0238(2) 0.1382(2) -0.05965(16) 0.0289(10) Uani 1 1 d . . .
H3A H -0.0586 0.0860 -0.0657 0.043 Uiso 1 1 calc R U .
H3B H -0.0244 0.1671 -0.0886 0.043 Uiso 1 1 calc R U .
H3C H 0.0257 0.1455 -0.0554 0.043 Uiso 1 1 calc R U .
C4 C 0.0778(2) 0.4217(2) 0.14577(14) 0.0202(8) Uani 1 1 d . . .
C5 C 0.0806(3) 0.4439(3) 0.20003(16) 0.0359(12) Uani 1 1 d . . .
H5A H 0.1317 0.4640 0.2123 0.043 Uiso 1 1 calc R U .
H5B H 0.0693 0.4843 0.2013 0.043 Uiso 1 1 calc R U .
C6 C 0.0308(3) 0.3857(3) 0.23578(16) 0.0352(11) Uani 1 1 d . . .
H6A H 0.0374 0.4065 0.2699 0.053 Uiso 1 1 calc R U .
H6B H -0.0203 0.3663 0.2251 0.053 Uiso 1 1 calc R U .
H6C H 0.0423 0.3459 0.2360 0.053 Uiso 1 1 calc R U .
C7 C 0.2370(2) 0.4680(2) -0.00213(14) 0.0177(8) Uani 1 1 d . . .
C8 C 0.3129(2) 0.5036(2) -0.02453(15) 0.0272(10) Uani 1 1 d . . .
H8A H 0.3110 0.5212 -0.0590 0.033 Uiso 1 1 calc R U .
H8B H 0.3277 0.4659 -0.0280 0.033 Uiso 1 1 calc R U .
C9 C 0.3712(2) 0.5673(3) 0.00540(17) 0.0351(12) Uani 1 1 d . . .
H9A H 0.4186 0.5870 -0.0119 0.053 Uiso 1 1 calc R U .
H9B H 0.3581 0.6058 0.0082 0.053 Uiso 1 1 calc R U .
H9C H 0.3748 0.5504 0.0393 0.053 Uiso 1 1 calc R U .
C10 C -0.1581(2) -0.0841(2) 0.18301(13) 0.0142(7) Uani 1 1 d . . .
C11 C -0.2408(2) -0.1319(2) 0.18030(14) 0.0187(8) Uani 1 1 d . . .
H11A H -0.2535 -0.1809 0.1671 0.022 Uiso 1 1 calc R U .
H11B H -0.2605 -0.1096 0.1564 0.022 Uiso 1 1 calc R U .
C12 C -0.2765(2) -0.1406(2) 0.23186(16) 0.0302(10) Uani 1 1 d . . .
H12A H -0.3299 -0.1718 0.2286 0.045 Uiso 1 1 calc R U .
H12B H -0.2578 -0.1635 0.2554 0.045 Uiso 1 1 calc R U .
H12C H -0.2647 -0.0922 0.2448 0.045 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 0.0033 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'
O O 0.0106 0.0060 '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'
Np Np -11.4937 4.1493 '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 Np1 O1 179.48(14) . .
O2 Np1 O8 90.54(12) . .
O1 Np1 O8 89.41(12) . .
O2 Np1 O4 91.19(11) . .
O1 Np1 O4 88.41(11) . .
O8 Np1 O4 122.46(9) . .
O2 Np1 O6 89.64(12) . .
O1 Np1 O6 90.83(11) . .
O8 Np1 O6 118.90(9) . .
O4 Np1 O6 118.62(8) . .
O2 Np1 O7 96.22(11) . .
O1 Np1 O7 84.23(11) . .
O8 Np1 O7 66.98(9) . .
O4 Np1 O7 168.06(9) . .
O6 Np1 O7 52.32(8) . .
O2 Np1 O5 93.89(11) . .
O1 Np1 O5 86.11(11) . .
O8 Np1 O5 173.34(9) . .
O4 Np1 O5 52.56(8) . .
O6 Np1 O5 66.15(8) . .
O7 Np1 O5 117.35(8) . .
O2 Np1 O3 92.50(11) . .
O1 Np1 O3 87.07(11) . .
O8 Np1 O3 51.76(9) . .
O4 Np1 O3 70.71(8) . .
O6 Np1 O3 170.41(8) . .
O7 Np1 O3 118.12(8) . .
O5 Np1 O3 122.96(8) . .
O2 Np1 C7 95.30(12) . .
O1 Np1 C7 85.21(12) . .
O8 Np1 C7 93.12(10) . .
O4 Np1 C7 143.79(9) . .
O6 Np1 C7 26.30(9) . .
O7 Np1 C7 26.17(9) . .
O5 Np1 C7 91.41(9) . .
O3 Np1 C7 144.11(10) . .
O2 Np1 C1 94.81(12) . .
O1 Np1 C1 84.97(12) . .
O8 Np1 C1 148.27(10) . .
O4 Np1 C1 26.42(9) . .
O6 Np1 C1 92.43(9) . .
O7 Np1 C1 142.80(9) . .
O5 Np1 C1 26.28(9) . .
O3 Np1 C1 96.71(9) . .
C7 Np1 C1 117.38(10) . .
O2 Np1 C4 94.01(12) . .
O1 Np1 C4 85.72(12) . .
O8 Np1 C4 25.88(10) . .
O4 Np1 C4 96.72(10) . .
O6 Np1 C4 144.41(10) . .
O7 Np1 C4 92.10(10) . .
O5 Np1 C4 148.39(10) . .
O3 Np1 C4 26.08(9) . .
C7 Np1 C4 118.22(11) . .
C1 Np1 C4 122.40(11) . .
O10 Np2 O9 180.0 . .
O10 Np2 O12 90.40(6) . 3
O9 Np2 O12 89.60(6) . 3
O10 Np2 O12 90.40(6) . 2
O9 Np2 O12 89.60(6) . 2
O12 Np2 O12 119.995(2) 3 2
O10 Np2 O12 90.40(6) . .
O9 Np2 O12 89.60(6) . .
O12 Np2 O12 119.995(2) 3 .
O12 Np2 O12 119.996(2) 2 .
O10 Np2 O11 89.14(5) . .
O9 Np2 O11 90.86(5) . .
O12 Np2 O11 68.17(8) 3 .
O12 Np2 O11 171.83(8) 2 .
O12 Np2 O11 51.85(8) . .
O10 Np2 O11 89.14(5) . 3
O9 Np2 O11 90.86(5) . 3
O12 Np2 O11 51.85(8) 3 3
O12 Np2 O11 68.17(8) 2 3
O12 Np2 O11 171.82(8) . 3
O11 Np2 O11 119.976(3) . 3
O10 Np2 O11 89.14(5) . 2
O9 Np2 O11 90.86(5) . 2
O12 Np2 O11 171.82(8) 3 2
O12 Np2 O11 51.85(8) 2 2
O12 Np2 O11 68.17(8) . 2
O11 Np2 O11 119.979(3) . 2
O11 Np2 O11 119.978(3) 3 2
O10 Np2 C10 90.35(7) . .
O9 Np2 C10 89.65(7) . .
O12 Np2 C10 93.97(9) 3 .
O12 Np2 C10 146.02(9) 2 .
O12 Np2 C10 26.02(9) . .
O11 Np2 C10 25.84(9) . .
O11 Np2 C10 145.81(9) 3 .
O11 Np2 C10 94.19(9) 2 .
O10 Np2 C10 90.35(7) . 3
O9 Np2 C10 89.65(7) . 3
O12 Np2 C10 26.02(9) 3 3
O12 Np2 C10 93.97(9) 2 3
O12 Np2 C10 146.02(9) . 3
O11 Np2 C10 94.19(9) . 3
O11 Np2 C10 25.84(9) 3 3
O11 Np2 C10 145.81(9) 2 3
C10 Np2 C10 119.997(2) . 3
O10 Np2 C10 90.35(7) . 2
O9 Np2 C10 89.65(7) . 2
O12 Np2 C10 146.02(9) 3 2
O12 Np2 C10 26.02(9) 2 2
O12 Np2 C10 93.97(9) . 2
O11 Np2 C10 145.81(9) . 2
O11 Np2 C10 94.19(9) 3 2
O11 Np2 C10 25.84(9) 2 2
C10 Np2 C10 119.995(2) . 2
C10 Np2 C10 119.996(2) 3 2
OW1 Mg1 OW1 89.24(12) 15 .
OW1 Mg1 OW1 180.0 15 3_565
OW1 Mg1 OW1 90.76(12) . 3_565
OW1 Mg1 OW1 89.25(12) 15 2_665
OW1 Mg1 OW1 90.76(12) . 2_665
OW1 Mg1 OW1 90.76(12) 3_565 2_665
OW1 Mg1 OW1 90.75(12) 15 13_565
OW1 Mg1 OW1 180.0 . 13_565
OW1 Mg1 OW1 89.24(12) 3_565 13_565
OW1 Mg1 OW1 89.25(12) 2_665 13_565
OW1 Mg1 OW1 90.75(12) 15 14_455
OW1 Mg1 OW1 89.25(12) . 14_455
OW1 Mg1 OW1 89.24(12) 3_565 14_455
OW1 Mg1 OW1 180.00(11) 2_665 14_455
OW1 Mg1 OW1 90.75(12) 13_565 14_455
OW3 Mg2 OW3 180.0 . 16_554
OW3 Mg2 OW2 88.41(11) . .
OW3 Mg2 OW2 91.59(11) 16_554 .
OW3 Mg2 OW2 91.60(11) . 16_554
OW3 Mg2 OW2 88.41(11) 16_554 16_554
OW2 Mg2 OW2 180.0 . 16_554
OW3 Mg2 OW4 90.30(12) . 16_554
OW3 Mg2 OW4 89.70(12) 16_554 16_554
OW2 Mg2 OW4 88.11(11) . 16_554
OW2 Mg2 OW4 91.89(11) 16_554 16_554
OW3 Mg2 OW4 89.70(12) . .
OW3 Mg2 OW4 90.30(12) 16_554 .
OW2 Mg2 OW4 91.89(11) . .
OW2 Mg2 OW4 88.11(11) 16_554 .
OW4 Mg2 OW4 180.0 16_554 .
C4 O3 Np1 92.2(2) . .
C1 O4 Np1 95.5(2) . .
C1 O5 Np1 93.4(2) . .
C7 O6 Np1 95.1(2) . .
C7 O7 Np1 93.2(2) . .
C4 O8 Np1 96.8(2) . .
C10 O11 Np2 92.3(2) . .
C10 O12 Np2 96.6(2) . .
Mg1 OW1 H1A 119(4) . .
Mg1 OW1 H1B 135(3) . .
H1A OW1 H1B 103(4) . .
Mg2 OW2 H2C 112(3) . .
Mg2 OW2 H2D 123(3) . .
H2C OW2 H2D 108(4) . .
Mg2 OW3 H3D 112(3) . .
Mg2 OW3 H3E 120(4) . .
H3D OW3 H3E 107(4) . .
Mg2 OW4 H4A 130(5) . .
Mg2 OW4 H4B 127(4) . .
H4A OW4 H4B 102(6) . .
O5 C1 O4 118.0(3) . .
O5 C1 C2 122.5(3) . .
O4 C1 C2 119.5(3) . .
O5 C1 Np1 60.33(18) . .
O4 C1 Np1 58.13(18) . .
C2 C1 Np1 170.8(3) . .
C1 C2 C3 117.5(3) . .
C1 C2 H2A 107.9 . .
C3 C2 H2A 107.9 . .
C1 C2 H2B 107.9 . .
C3 C2 H2B 107.9 . .
H2A C2 H2B 107.2 . .
C2 C3 H3A 109.5 . .
C2 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C2 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
O8 C4 O3 118.4(3) . .
O8 C4 C5 117.3(4) . .
O3 C4 C5 124.3(4) . .
O8 C4 Np1 57.29(19) . .
O3 C4 Np1 61.74(19) . .
C5 C4 Np1 169.6(3) . .
C6 C5 C4 116.8(4) . .
C6 C5 H5A 108.1 . .
C4 C5 H5A 108.1 . .
C6 C5 H5B 108.1 . .
C4 C5 H5B 108.1 . .
H5A C5 H5B 107.3 . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C5 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
O7 C7 O6 118.7(3) . .
O7 C7 C8 121.2(3) . .
O6 C7 C8 120.0(3) . .
O7 C7 Np1 60.61(19) . .
O6 C7 Np1 58.61(19) . .
C8 C7 Np1 170.3(3) . .
C7 C8 C9 115.1(3) . .
C7 C8 H8A 108.5 . .
C9 C8 H8A 108.5 . .
C7 C8 H8B 108.5 . .
C9 C8 H8B 108.5 . .
H8A C8 H8B 107.5 . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
O11 C10 O12 119.1(3) . .
O11 C10 C11 121.2(3) . .
O12 C10 C11 119.7(3) . .
O11 C10 Np2 61.83(19) . .
O12 C10 Np2 57.33(18) . .
C11 C10 Np2 176.2(3) . .
C10 C11 C12 111.8(3) . .
C10 C11 H11A 109.3 . .
C12 C11 H11A 109.3 . .
C10 C11 H11B 109.3 . .
C12 C11 H11B 109.3 . .
H11A C11 H11B 107.9 . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Np1 O2 1.748(3) .
Np1 O1 1.750(3) .
Np1 O8 2.438(3) .
Np1 O4 2.440(3) .
Np1 O6 2.442(3) .
Np1 O7 2.486(3) .
Np1 O5 2.490(2) .
Np1 O3 2.535(2) .
Np1 C7 2.849(4) .
Np1 C1 2.860(4) .
Np1 C4 2.876(4) .
Np2 O10 1.747(4) .
Np2 O9 1.749(4) .
Np2 O12 2.440(2) 3
Np2 O12 2.440(2) 2
Np2 O12 2.440(2) .
Np2 O11 2.540(2) .
Np2 O11 2.540(2) 3
Np2 O11 2.540(2) 2
Np2 C10 2.879(4) .
Np2 C10 2.879(4) 3
Np2 C10 2.879(4) 2
Mg1 OW1 2.035(3) 15
Mg1 OW1 2.035(3) .
Mg1 OW1 2.035(3) 3_565
Mg1 OW1 2.035(3) 2_665
Mg1 OW1 2.035(3) 13_565
Mg1 OW1 2.035(3) 14_455
Mg2 OW3 2.046(3) .
Mg2 OW3 2.046(3) 16_554
Mg2 OW2 2.061(3) .
Mg2 OW2 2.061(3) 16_554
Mg2 OW4 2.061(3) 16_554
Mg2 OW4 2.061(3) .
O3 C4 1.265(5) .
O4 C1 1.278(4) .
O5 C1 1.269(4) .
O6 C7 1.267(4) .
O7 C7 1.259(4) .
O8 C4 1.264(4) .
O11 C10 1.256(4) .
O12 C10 1.272(4) .
OW1 H1A 0.78(5) .
OW1 H1B 0.78(4) .
OW2 H2C 0.89(5) .
OW2 H2D 0.82(5) .
OW3 H3D 0.90(5) .
OW3 H3E 0.74(5) .
OW4 H4A 0.82(7) .
OW4 H4B 0.74(5) .
C1 C2 1.480(5) .
C2 C3 1.496(5) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 C5 1.499(5) .
C5 C6 1.484(6) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 C8 1.504(5) .
C8 C9 1.509(6) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 C11 1.512(5) .
C11 C12 1.521(5) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
OW1 H1A O8 0.78(5) 1.98(5) 2.688(4) 150(5) .
OW1 H1B O7 0.78(4) 2.04(4) 2.727(4) 147(4) .
OW2 H2C O5 0.89(5) 2.04(5) 2.921(4) 168(4) .
OW2 H2D O4 0.82(5) 1.94(5) 2.758(4) 173(4) 11
OW3 H3D O6 0.90(5) 1.88(5) 2.780(4) 177(4) .
OW3 H3E O12 0.74(5) 1.97(5) 2.699(4) 173(5) 7_554
OW4 H4A O3 0.82(7) 1.96(8) 2.764(4) 163(7) 11
OW4 H4B O11 0.74(5) 2.13(5) 2.865(4) 171(5) 8_554
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
Np1 O5 C1 O4 7.7(3)
Np1 O5 C1 C2 -169.7(3)
Np1 O4 C1 O5 -7.9(3)
Np1 O4 C1 C2 169.6(3)
O5 C1 C2 C3 -3.3(6)
O4 C1 C2 C3 179.4(4)
Np1 O8 C4 O3 -9.6(4)
Np1 O8 C4 C5 169.7(3)
Np1 O3 C4 O8 9.2(4)
Np1 O3 C4 C5 -170.1(4)
O8 C4 C5 C6 -163.5(4)
O3 C4 C5 C6 15.8(7)
Np1 C4 C5 C6 -107.1(16)
Np1 O7 C7 O6 8.1(4)
Np1 O7 C7 C8 -169.0(3)
Np1 O6 C7 O7 -8.3(4)
Np1 O6 C7 C8 168.9(3)
O7 C7 C8 C9 -5.5(6)
O6 C7 C8 C9 177.4(4)
Np2 O11 C10 O12 2.4(3)
Np2 O11 C10 C11 -177.4(3)
Np2 O12 C10 O11 -2.5(3)
Np2 O12 C10 C11 177.3(3)
O11 C10 C11 C12 -78.6(4)
O12 C10 C11 C12 101.6(4)
