#------------------------------------------------------------------------------
#$Date: 2021-11-06 21:47:23 +0200 (Sat, 06 Nov 2021) $
#$Revision: 270411 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/36/7243678.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_7243678
loop_
_publ_author_name
'Thuéry, Pierre'
'Harrowfield, Jack'
_publ_section_title
;
 Uranyl ion complexes with
 2,2′:6′,2′′-terpyridine-4′-carboxylate.
 Interpenetration of networks involving “expanded ligands”
;
_journal_issue                   41
_journal_name_full               CrystEngComm
_journal_page_first              7305
_journal_page_last               7313
_journal_paper_doi               10.1039/D1CE01215K
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C32 H26 N7 Ni O12.5 U'
_chemical_formula_weight         1005.34
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-08-26 deposited with the CCDC.	2021-10-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.6612(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.7682(2)
_cell_length_b                   16.9333(5)
_cell_length_c                   28.1757(7)
_cell_measurement_reflns_used    1097
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.2450
_cell_measurement_theta_min      2.3671
_cell_volume                     4135.67(19)
_computing_cell_refinement       'APEX3 v2019.1-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 958)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Kappa diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multilayer mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0874
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            210879
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.700
_diffrn_reflns_theta_min         1.893
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_type              'Incoatec I\ms 70 W'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    4.430
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            'translucent light yellow-orange'
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_description       lath
_exptl_crystal_F_000             1948
_exptl_crystal_size_max          0.103
_exptl_crystal_size_mid          0.054
_exptl_crystal_size_min          0.046
_refine_diff_density_max         2.263
_refine_diff_density_min         -1.705
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         10673
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0337
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0159P)²+25.1130P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0747
_refine_ls_wR_factor_ref         0.0763
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9652
_reflns_number_total             10673
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce01215k1.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7243676--7243679.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C32 H26 N7 Ni O12.50 U'
_cod_database_code               7243678
_shelx_shelxl_version_number     2018/3
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.36800(2) 0.42660(2) 0.45973(2) 0.01298(4) Uani 1 1 d . . . . .
Ni1 Ni 0.02052(6) 0.34388(3) 0.70354(2) 0.01651(10) Uani 1 1 d . . . . .
O1 O 0.3972(3) 0.35191(18) 0.50500(11) 0.0237(6) Uani 1 1 d . . . . .
O2 O 0.3312(3) 0.49653(19) 0.41233(10) 0.0208(6) Uani 1 1 d . . . . .
O3 O 0.1097(3) 0.43689(19) 0.47192(10) 0.0219(6) Uani 1 1 d . . . . .
O4 O -0.1316(3) 0.3931(2) 0.45707(10) 0.0261(6) Uani 1 1 d . . . . .
O5 O 0.0264(4) 0.14247(19) 0.91353(11) 0.0266(7) Uani 1 1 d . U . . .
O6 O 0.1012(8) 0.2580(3) 0.94713(16) 0.0842(17) Uani 1 1 d . U . . .
O7 O 0.6157(3) 0.47647(18) 0.48123(10) 0.0194(6) Uani 1 1 d D . . . .
H7 H 0.690(4) 0.448(3) 0.4767(19) 0.029 Uiso 1 1 d D U . . .
O8 O 0.2121(4) 0.3271(3) 0.40934(16) 0.0534(12) Uani 1 1 d . . . . .
H8A H 0.239155 0.296251 0.388748 0.080 Uiso 1 1 d R U . . .
H8B H 0.151435 0.306491 0.426198 0.080 Uiso 1 1 d R U . . .
O9 O 0.1739(7) 0.2679(4) 0.31740(19) 0.0775(16) Uani 1 1 d . U . . .
O10 O -0.0606(6) 0.2290(3) 0.3307(2) 0.0781(16) Uani 1 1 d . U . . .
O11 O 0.1196(5) 0.1477(3) 0.32380(18) 0.0605(14) Uani 1 1 d . . . . .
O12 O -0.0814(5) 0.3967(3) 0.35920(14) 0.0531(13) Uani 1 1 d D . . . .
H12A H -0.103(9) 0.395(4) 0.3872(11) 0.080 Uiso 1 1 d D U . . .
H12B H -0.075(10) 0.3499(14) 0.350(2) 0.080 Uiso 1 1 d D U . . .
O13 O -0.0161(8) 0.2337(4) 0.4528(3) 0.0342(15) Uani 0.5 1 d . . P . .
N1 N 0.2397(4) 0.3952(2) 0.70027(12) 0.0183(6) Uani 1 1 d . . . . .
N2 N 0.0006(4) 0.3736(2) 0.63467(11) 0.0159(6) Uani 1 1 d . . . . .
N3 N -0.2088(4) 0.3088(2) 0.67736(12) 0.0164(6) Uani 1 1 d . . . . .
N4 N -0.0508(4) 0.4426(2) 0.74018(12) 0.0205(7) Uani 1 1 d . . . . .
N5 N 0.0437(4) 0.3048(2) 0.77085(12) 0.0206(7) Uani 1 1 d . . . . .
N6 N 0.1033(4) 0.2278(2) 0.69619(13) 0.0214(7) Uani 1 1 d . . . . .
N7 N 0.0662(7) 0.2143(3) 0.32200(17) 0.0499(13) Uani 1 1 d . . . . .
C1 C 0.3564(5) 0.4068(3) 0.73620(15) 0.0217(8) Uani 1 1 d . . . . .
H1 H 0.347046 0.387545 0.767295 0.026 Uiso 1 1 calc R U . . .
C2 C 0.4907(5) 0.4462(3) 0.72947(15) 0.0228(8) Uani 1 1 d . . . . .
H2 H 0.571474 0.453778 0.755579 0.027 Uiso 1 1 calc R U . . .
C3 C 0.5050(5) 0.4743(3) 0.68416(15) 0.0224(8) Uani 1 1 d . . . . .
H3 H 0.595573 0.501624 0.678879 0.027 Uiso 1 1 calc R U . . .
C4 C 0.3859(4) 0.4620(3) 0.64666(14) 0.0198(8) Uani 1 1 d . . . . .
H4 H 0.393665 0.480450 0.615274 0.024 Uiso 1 1 calc R U . . .
C5 C 0.2541(4) 0.4219(2) 0.65581(13) 0.0180(7) Uani 1 1 d . . . . .
C6 C 0.1233(4) 0.4041(2) 0.61794(13) 0.0164(7) Uani 1 1 d . . . . .
C7 C 0.1235(4) 0.4157(2) 0.56957(14) 0.0191(8) Uani 1 1 d . . . . .
H7A H 0.210530 0.438112 0.558168 0.023 Uiso 1 1 calc R U . . .
C8 C -0.0072(4) 0.3938(2) 0.53773(14) 0.0179(7) Uani 1 1 d . . . . .
C9 C -0.1322(4) 0.3600(2) 0.55520(14) 0.0174(7) Uani 1 1 d . . . . .
H9 H -0.220356 0.343059 0.533801 0.021 Uiso 1 1 calc R U . . .
C10 C -0.1260(4) 0.3515(2) 0.60452(14) 0.0173(7) Uani 1 1 d . . . . .
C11 C -0.2489(4) 0.3184(2) 0.62921(14) 0.0170(7) Uani 1 1 d . . . . .
C12 C -0.3921(5) 0.2973(3) 0.60579(16) 0.0230(8) Uani 1 1 d . . . . .
H12 H -0.417436 0.304075 0.572046 0.028 Uiso 1 1 calc R U . . .
C13 C -0.4995(5) 0.2659(3) 0.63234(17) 0.0263(9) Uani 1 1 d . . . . .
H13 H -0.599307 0.251089 0.616928 0.032 Uiso 1 1 calc R U . . .
C14 C -0.4593(5) 0.2567(3) 0.68128(16) 0.0241(8) Uani 1 1 d . . . . .
H14 H -0.530472 0.235211 0.700087 0.029 Uiso 1 1 calc R U . . .
C15 C -0.3131(5) 0.2794(2) 0.70243(15) 0.0196(8) Uani 1 1 d . . . . .
H15 H -0.285890 0.273677 0.736184 0.023 Uiso 1 1 calc R U . . .
C16 C -0.0110(4) 0.4076(3) 0.48470(14) 0.0198(8) Uani 1 1 d . . . . .
C17 C -0.0961(5) 0.5132(2) 0.72149(16) 0.0229(8) Uani 1 1 d . . . . .
H17 H -0.091706 0.522831 0.688497 0.027 Uiso 1 1 calc R U . . .
C18 C -0.1492(6) 0.5729(3) 0.74883(18) 0.0306(9) Uani 1 1 d . . . . .
H18 H -0.179926 0.622464 0.734767 0.037 Uiso 1 1 calc R U . . .
C19 C -0.1564(6) 0.5588(3) 0.79677(19) 0.0343(11) Uani 1 1 d . . . . .
H19 H -0.194931 0.598124 0.815877 0.041 Uiso 1 1 calc R U . . .
C20 C -0.1069(6) 0.4865(3) 0.81672(17) 0.0306(10) Uani 1 1 d . . . . .
H20 H -0.108551 0.476095 0.849769 0.037 Uiso 1 1 calc R U . . .
C21 C -0.0550(5) 0.4300(3) 0.78755(15) 0.0240(8) Uani 1 1 d . . . . .
C22 C 0.0021(5) 0.3513(3) 0.80516(15) 0.0242(8) Uani 1 1 d . . . . .
C23 C 0.0150(6) 0.3252(3) 0.85250(16) 0.0327(11) Uani 1 1 d . . . . .
H23 H -0.006557 0.359591 0.877286 0.039 Uiso 1 1 calc R U . . .
C24 C 0.0597(6) 0.2484(3) 0.86238(16) 0.0319(11) Uani 1 1 d . . . . .
C25 C 0.0974(5) 0.1992(3) 0.82632(16) 0.0284(10) Uani 1 1 d . . . . .
H25 H 0.125429 0.145690 0.832848 0.034 Uiso 1 1 calc R U . . .
C26 C 0.0930(5) 0.2306(3) 0.78022(15) 0.0228(8) Uani 1 1 d . . . . .
C27 C 0.1358(5) 0.1884(3) 0.73832(16) 0.0239(8) Uani 1 1 d . . . . .
C28 C 0.2035(5) 0.1140(3) 0.74141(18) 0.0311(10) Uani 1 1 d . . . . .
H28 H 0.226907 0.087941 0.771470 0.037 Uiso 1 1 calc R U . . .
C29 C 0.2361(6) 0.0789(3) 0.6999(2) 0.0362(11) Uani 1 1 d . . . . .
H29 H 0.283221 0.028271 0.701087 0.043 Uiso 1 1 calc R U . . .
C30 C 0.1997(6) 0.1180(3) 0.65651(19) 0.0338(11) Uani 1 1 d . . . . .
H30 H 0.219314 0.094420 0.627437 0.041 Uiso 1 1 calc R U . . .
C31 C 0.1339(5) 0.1924(3) 0.65655(16) 0.0264(9) Uani 1 1 d . . . . .
H31 H 0.109468 0.219481 0.626829 0.032 Uiso 1 1 calc R U . . .
C32 C 0.0648(7) 0.2143(4) 0.91256(18) 0.0468(14) Uani 1 1 d . 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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'
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
_geom_angle_publ_flag
O2 U1 O1 176.30(14) . . ?
O2 U1 O7 90.60(12) . . ?
O1 U1 O7 92.48(12) . . ?
O2 U1 O7 92.97(13) . 3_666 ?
O1 U1 O7 90.13(13) . 3_666 ?
O7 U1 O7 66.59(11) . 3_666 ?
O2 U1 O3 89.47(11) . . ?
O1 U1 O3 89.19(12) . . ?
O7 U1 O3 145.00(10) . . ?
O7 U1 O3 78.46(10) 3_666 . ?
O2 U1 O5 88.33(12) . 4_665 ?
O1 U1 O5 90.57(13) . 4_665 ?
O7 U1 O5 73.65(10) . 4_665 ?
O7 U1 O5 140.23(10) 3_666 4_665 ?
O3 U1 O5 141.32(11) . 4_665 ?
O2 U1 O8 90.04(16) . . ?
O1 U1 O8 86.27(16) . . ?
O7 U1 O8 144.07(11) . . ?
O7 U1 O8 149.21(11) 3_666 . ?
O3 U1 O8 70.93(12) . . ?
O5 U1 O8 70.46(12) 4_665 . ?
O2 U1 U1 92.14(10) . 3_666 ?
O1 U1 U1 91.56(10) . 3_666 ?
O7 U1 U1 33.31(6) . 3_666 ?
O7 U1 U1 33.28(6) 3_666 3_666 ?
O3 U1 U1 111.72(8) . 3_666 ?
O5 U1 U1 106.96(8) 4_665 3_666 ?
O8 U1 U1 176.58(10) . 3_666 ?
N2 Ni1 N5 175.15(15) . . ?
N2 Ni1 N4 106.77(14) . . ?
N5 Ni1 N4 78.01(14) . . ?
N2 Ni1 N6 96.91(14) . . ?
N5 Ni1 N6 78.31(14) . . ?
N4 Ni1 N6 156.32(13) . . ?
N2 Ni1 N3 77.99(13) . . ?
N5 Ni1 N3 101.17(13) . . ?
N4 Ni1 N3 93.24(13) . . ?
N6 Ni1 N3 91.58(13) . . ?
N2 Ni1 N1 78.52(13) . . ?
N5 Ni1 N1 102.37(13) . . ?
N4 Ni1 N1 91.94(13) . . ?
N6 Ni1 N1 92.84(13) . . ?
N3 Ni1 N1 156.46(12) . . ?
C16 O3 U1 151.3(3) . . ?
C32 O5 U1 132.2(4) . 4_566 ?
U1 O7 U1 113.41(11) . 3_666 ?
U1 O7 H7 118(4) . . ?
U1 O7 H7 123(4) 3_666 . ?
U1 O8 H8A 129.0 . . ?
U1 O8 H8B 107.4 . . ?
H8A O8 H8B 113.6 . . ?
H12A O12 H12B 107.2(17) . . ?
C1 N1 C5 118.8(3) . . ?
C1 N1 Ni1 128.3(3) . . ?
C5 N1 Ni1 112.8(3) . . ?
C6 N2 C10 120.9(3) . . ?
C6 N2 Ni1 118.9(3) . . ?
C10 N2 Ni1 119.3(2) . . ?
C15 N3 C11 118.6(3) . . ?
C15 N3 Ni1 127.6(3) . . ?
C11 N3 Ni1 113.7(2) . . ?
C17 N4 C21 118.4(4) . . ?
C17 N4 Ni1 127.3(3) . . ?
C21 N4 Ni1 114.2(3) . . ?
C22 N5 C26 121.5(4) . . ?
C22 N5 Ni1 119.6(3) . . ?
C26 N5 Ni1 118.8(3) . . ?
C31 N6 C27 118.2(4) . . ?
C31 N6 Ni1 128.0(3) . . ?
C27 N6 Ni1 113.7(3) . . ?
O10 N7 O11 123.1(6) . . ?
O10 N7 O9 124.8(6) . . ?
O11 N7 O9 111.2(6) . . ?
N1 C1 C2 122.2(4) . . ?
N1 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
C3 C2 C1 119.1(4) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C4 C3 C2 119.3(4) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C3 C4 C5 118.8(4) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
N1 C5 C4 121.9(4) . . ?
N1 C5 C6 115.4(3) . . ?
C4 C5 C6 122.7(3) . . ?
N2 C6 C7 121.6(4) . . ?
N2 C6 C5 113.7(3) . . ?
C7 C6 C5 124.7(3) . . ?
C6 C7 C8 118.3(3) . . ?
C6 C7 H7A 120.8 . . ?
C8 C7 H7A 120.8 . . ?
C9 C8 C7 119.8(3) . . ?
C9 C8 C16 120.9(3) . . ?
C7 C8 C16 119.3(3) . . ?
C10 C9 C8 118.8(4) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
N2 C10 C9 120.5(3) . . ?
N2 C10 C11 113.5(3) . . ?
C9 C10 C11 126.0(4) . . ?
N3 C11 C12 121.9(3) . . ?
N3 C11 C10 114.7(3) . . ?
C12 C11 C10 123.4(4) . . ?
C11 C12 C13 118.9(4) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 H12 120.5 . . ?
C14 C13 C12 119.2(4) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C13 C14 C15 118.7(4) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 H14 120.7 . . ?
N3 C15 C14 122.7(4) . . ?
N3 C15 H15 118.7 . . ?
C14 C15 H15 118.7 . . ?
O4 C16 O3 124.6(4) . . ?
O4 C16 C8 118.8(3) . . ?
O3 C16 C8 116.5(3) . . ?
N4 C17 C18 122.2(4) . . ?
N4 C17 H17 118.9 . . ?
C18 C17 H17 118.9 . . ?
C19 C18 C17 118.9(5) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
C18 C19 C20 119.3(5) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
C21 C20 C19 118.7(4) . . ?
C21 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
N4 C21 C20 122.4(4) . . ?
N4 C21 C22 114.4(4) . . ?
C20 C21 C22 123.2(4) . . ?
N5 C22 C23 120.9(4) . . ?
N5 C22 C21 113.7(4) . . ?
C23 C22 C21 125.4(4) . . ?
C24 C23 C22 118.2(5) . . ?
C24 C23 H23 120.9 . . ?
C22 C23 H23 120.9 . . ?
C23 C24 C25 120.6(4) . . ?
C23 C24 C32 121.0(5) . . ?
C25 C24 C32 118.4(5) . . ?
C24 C25 C26 118.4(4) . . ?
C24 C25 H25 120.8 . . ?
C26 C25 H25 120.8 . . ?
N5 C26 C25 120.1(4) . . ?
N5 C26 C27 114.1(3) . . ?
C25 C26 C27 125.8(4) . . ?
N6 C27 C28 122.2(4) . . ?
N6 C27 C26 114.7(4) . . ?
C28 C27 C26 123.1(4) . . ?
C29 C28 C27 118.6(4) . . ?
C29 C28 H28 120.7 . . ?
C27 C28 H28 120.7 . . ?
C28 C29 C30 119.5(4) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 H29 120.3 . . ?
C29 C30 C31 118.3(5) . . ?
C29 C30 H30 120.8 . . ?
C31 C30 H30 120.8 . . ?
N6 C31 C30 123.1(4) . . ?
N6 C31 H31 118.4 . . ?
C30 C31 H31 118.4 . . ?
O6 C32 O5 127.0(5) . . ?
O6 C32 C24 118.5(5) . . ?
O5 C32 C24 114.5(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 O2 1.778(3) . ?
U1 O1 1.787(3) . ?
U1 O7 2.324(3) . ?
U1 O7 2.326(3) 3_666 ?
U1 O3 2.348(3) . ?
U1 O5 2.353(3) 4_665 ?
U1 O8 2.478(4) . ?
U1 U1 3.8864(3) 3_666 ?
Ni1 N2 1.987(3) . ?
Ni1 N5 1.990(3) . ?
Ni1 N4 2.109(4) . ?
Ni1 N6 2.116(4) . ?
Ni1 N3 2.120(3) . ?
Ni1 N1 2.123(3) . ?
O3 C16 1.269(5) . ?
O4 C16 1.239(5) . ?
O5 C32 1.263(6) . ?
O6 C32 1.227(7) . ?
O7 H7 0.838(10) . ?
O8 H8A 0.8406 . ?
O8 H8B 0.8403 . ?
O9 N7 1.330(8) . ?
O10 N7 1.200(7) . ?
O11 N7 1.220(7) . ?
O12 H12A 0.838(10) . ?
O12 H12B 0.837(10) . ?
N1 C1 1.341(5) . ?
N1 C5 1.356(5) . ?
N2 C6 1.342(5) . ?
N2 C10 1.346(5) . ?
N3 C15 1.333(5) . ?
N3 C11 1.359(5) . ?
N4 C17 1.342(5) . ?
N4 C21 1.358(5) . ?
N5 C22 1.339(6) . ?
N5 C26 1.343(6) . ?
N6 C31 1.330(6) . ?
N6 C27 1.354(5) . ?
C1 C2 1.391(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.385(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.385(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.397(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.476(5) . ?
C6 C7 1.377(5) . ?
C7 C8 1.396(5) . ?
C7 H7A 0.9500 . ?
C8 C9 1.390(5) . ?
C8 C16 1.508(5) . ?
C9 C10 1.390(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.478(5) . ?
C11 C12 1.375(6) . ?
C12 C13 1.393(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.380(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.384(6) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C17 C18 1.392(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.383(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.389(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.382(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.483(6) . ?
C22 C23 1.393(6) . ?
C23 C24 1.375(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.391(7) . ?
C24 C32 1.521(6) . ?
C25 C26 1.398(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.476(6) . ?
C27 C28 1.389(6) . ?
C28 C29 1.380(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.385(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.386(6) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
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
_geom_hbond_publ_flag
O7 H7 O4 0.838(10) 1.967(14) 2.796(4) 170(5) 1_655 yes
O8 H8A O9 0.84 2.06 2.751(7) 138.7 . yes
O8 H8B O13 0.84 2.14 2.957(9) 164.6 . yes
O12 H12A O4 0.838(10) 2.023(14) 2.858(5) 174(8) . yes
O12 H12B O10 0.837(10) 2.127(13) 2.963(7) 177(6) . yes
C2 H2 O11 0.95 2.56 3.157(6) 120.6 4_666 yes
C7 H7A O7 0.95 2.48 3.405(5) 164.2 3_666 yes
C12 H12 O1 0.95 2.44 3.279(5) 147.5 1_455 yes
C15 H15 O9 0.95 2.47 3.355(7) 155.1 4_566 yes
C17 H17 O12 0.95 2.57 3.314(6) 135.8 3_566 yes
C18 H18 O9 0.95 2.37 3.268(8) 156.7 3_566 yes
