#------------------------------------------------------------------------------
#$Date: 2020-02-04 22:42:09 +0200 (Tue, 04 Feb 2020) $
#$Revision: 247750 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/30/7703099.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_7703099
loop_
_publ_author_name
'Thuéry, Pierre'
'Atoini, Youssef'
'Harrowfield, Jack'
_publ_section_title
;
 Zero-, mono- and diperiodic uranyl ion complexes with the diphenate
 dianion: influences of transition metal ion coordination and differential
 UVI chelation.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              817
_journal_page_last               828
_journal_paper_doi               10.1039/c9dt04126e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C70 H68 N6 Ni O22 U2'
_chemical_formula_weight         1880.07
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2019-10-11 deposited with the CCDC.	2019-12-11 downloaded from the CCDC.
;
_cell_angle_alpha                116.738(3)
_cell_angle_beta                 99.863(3)
_cell_angle_gamma                104.484(3)
_cell_formula_units_Z            1
_cell_length_a                   11.7413(6)
_cell_length_b                   12.9324(7)
_cell_length_c                   13.9484(5)
_cell_measurement_reflns_used    92782
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.96
_cell_volume                     1729.92(17)
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008); PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Nonius Kappa-CCD area-detector diffractometer'
_diffrn_measurement_method
'two φ and eleven ω scans with 2° steps (752 frames)'
_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  0.0606
_diffrn_reflns_av_unetI/netI     0.0688
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            92782
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.680
_diffrn_reflns_theta_min         2.958
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.020
_exptl_absorpt_correction_T_max  0.740
_exptl_absorpt_correction_T_min  0.517
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'translucent light yellow'
_exptl_crystal_density_diffrn    1.805
_exptl_crystal_description       lath
_exptl_crystal_F_000             918
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.188
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         6561
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0272
_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)+(0.0168P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0538
_refine_ls_wR_factor_ref         0.0557
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5805
_reflns_number_total             6561
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt04126e1.cif
_cod_data_source_block           7
_cod_depositor_comments
'Adding full bibliography for 7703096--7703104.cif.'
_cod_database_code               7703099
_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.
;
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
U1 U 0.81978(2) 0.29743(2) 0.44408(2) 0.01989(5) Uani 1 1 d . . .
Ni1 Ni 0.5000 0.0000 0.0000 0.02152(16) Uani 1 2 d S . P
O1 O 0.7558(2) 0.3960(2) 0.4184(2) 0.0231(6) Uani 1 1 d . . .
O2 O 0.8833(2) 0.1977(2) 0.4684(2) 0.0211(6) Uani 1 1 d . . .
O3 O 0.9851(2) 0.3581(2) 0.3850(2) 0.0199(6) Uani 1 1 d . . .
O4 O 1.0435(2) 0.5334(2) 0.3797(2) 0.0221(6) Uani 1 1 d . . .
O5 O 0.7400(2) 0.1588(2) 0.2454(2) 0.0245(6) Uani 1 1 d . . .
O6 O 0.6697(2) -0.0137(2) 0.0755(2) 0.0246(6) Uani 1 1 d . . .
O7 O 0.7124(2) 0.3051(2) 0.5809(2) 0.0237(6) Uani 1 1 d . . .
O8 O 0.6059(2) 0.1620(2) 0.4015(2) 0.0244(6) Uani 1 1 d . . .
O9 O 0.4705(2) 0.4104(3) 0.5530(2) 0.0287(7) Uani 1 1 d . . .
O10 O 0.6460(2) 0.5762(3) 0.6203(2) 0.0283(7) Uani 1 1 d . . .
H10 H 0.604(3) 0.570(4) 0.561(3) 0.034 Uiso 1 1 d . U .
O11 O 0.8575(3) 0.2766(4) 0.7633(3) 0.0667(11) Uani 1 1 d D . .
H11A H 0.825(4) 0.298(5) 0.718(4) 0.100 Uiso 1 1 d D U .
H11B H 0.9366(13) 0.307(5) 0.773(5) 0.100 Uiso 1 1 d D U .
N1 N 0.3913(3) -0.1423(3) 0.0146(3) 0.0229(7) Uani 1 1 d . . .
H1 H 0.316(3) -0.166(4) -0.024(3) 0.027 Uiso 1 1 d . U .
N2 N 0.4849(3) 0.1176(3) 0.1529(3) 0.0219(7) Uani 1 1 d D . .
H2 H 0.5604(17) 0.136(3) 0.203(2) 0.026 Uiso 1 1 d D U .
N3 N 1.1277(4) 0.3224(4) 0.7483(4) 0.0502(11) Uani 1 1 d . . .
C1 C 0.9744(3) 0.3425(3) 0.2065(3) 0.0185(8) Uani 1 1 d . . .
C2 C 0.9651(3) 0.2180(4) 0.1472(3) 0.0191(8) Uani 1 1 d . . .
C3 C 0.9399(3) 0.1595(4) 0.0302(3) 0.0236(9) Uani 1 1 d . . .
H3 H 0.9353 0.0759 -0.0106 0.028 Uiso 1 1 calc R U .
C4 C 0.9212(3) 0.2201(4) -0.0290(3) 0.0250(9) Uani 1 1 d . . .
H4 H 0.9039 0.1782 -0.1090 0.030 Uiso 1 1 calc R U .
C5 C 0.9281(3) 0.3429(4) 0.0307(3) 0.0253(9) Uani 1 1 d . . .
H5 H 0.9141 0.3848 -0.0086 0.030 Uiso 1 1 calc R U .
C6 C 0.9551(3) 0.4030(4) 0.1463(3) 0.0217(9) Uani 1 1 d . . .
H6 H 0.9609 0.4871 0.1866 0.026 Uiso 1 1 calc R U .
C7 C 0.9825(3) 0.1415(3) 0.1997(3) 0.0198(8) Uani 1 1 d . . .
C8 C 0.8778(3) 0.0556(3) 0.1955(3) 0.0193(8) Uani 1 1 d . . .
C9 C 0.8919(3) -0.0285(4) 0.2288(3) 0.0228(9) Uani 1 1 d . . .
H9 H 0.8203 -0.0898 0.2208 0.027 Uiso 1 1 calc R U .
C10 C 1.0095(3) -0.0233(4) 0.2734(3) 0.0256(9) Uani 1 1 d . . .
H10A H 1.0192 -0.0789 0.2983 0.031 Uiso 1 1 calc R U .
C11 C 1.1131(3) 0.0646(4) 0.2812(3) 0.0253(9) Uani 1 1 d . . .
H11 H 1.1941 0.0700 0.3133 0.030 Uiso 1 1 calc R U .
C12 C 1.0995(3) 0.1440(4) 0.2430(3) 0.0230(9) Uani 1 1 d . . .
H12 H 1.1712 0.2012 0.2463 0.028 Uiso 1 1 calc R U .
C13 C 1.0033(3) 0.4160(4) 0.3321(3) 0.0213(9) Uani 1 1 d . . .
C14 C 0.7520(3) 0.0638(4) 0.1669(3) 0.0201(8) Uani 1 1 d . . .
C15 C 0.5007(3) 0.1771(4) 0.5373(3) 0.0212(9) Uani 1 1 d . . .
C16 C 0.4874(3) 0.2503(4) 0.6424(3) 0.0241(9) Uani 1 1 d . . .
C17 C 0.3794(3) 0.1991(4) 0.6621(3) 0.0271(9) Uani 1 1 d . . .
H17 H 0.3675 0.2462 0.7323 0.032 Uiso 1 1 calc R U .
C18 C 0.2902(4) 0.0824(4) 0.5824(4) 0.0304(10) Uani 1 1 d . . .
H18 H 0.2188 0.0507 0.5989 0.036 Uiso 1 1 calc R U .
C19 C 0.3037(3) 0.0116(4) 0.4794(3) 0.0276(9) Uani 1 1 d . . .
H19 H 0.2424 -0.0685 0.4244 0.033 Uiso 1 1 calc R U .
C20 C 0.4094(3) 0.0605(4) 0.4581(3) 0.0250(9) Uani 1 1 d . . .
H20 H 0.4196 0.0127 0.3872 0.030 Uiso 1 1 calc R U .
C21 C 0.5791(3) 0.3742(4) 0.7364(3) 0.0212(8) Uani 1 1 d . . .
C22 C 0.6219(3) 0.4833(4) 0.7304(3) 0.0238(9) Uani 1 1 d . . .
C23 C 0.7078(3) 0.5931(4) 0.8255(3) 0.0264(9) Uani 1 1 d . . .
H23 H 0.7383 0.6646 0.8196 0.032 Uiso 1 1 calc R U .
C24 C 0.7503(3) 0.6018(4) 0.9285(4) 0.0297(9) Uani 1 1 d . . .
H24 H 0.8079 0.6786 0.9929 0.036 Uiso 1 1 calc R U .
C25 C 0.7080(4) 0.4975(4) 0.9363(4) 0.0328(10) Uani 1 1 d . . .
H25 H 0.7359 0.5020 1.0067 0.039 Uiso 1 1 calc R U .
C26 C 0.6249(4) 0.3862(4) 0.8419(3) 0.0292(10) Uani 1 1 d . . .
H26 H 0.5977 0.3150 0.8489 0.035 Uiso 1 1 calc R U .
C27 C 0.6125(3) 0.2173(4) 0.5054(3) 0.0211(8) Uani 1 1 d . . .
C28 C 0.5713(4) 0.4845(4) 0.6256(3) 0.0233(9) Uani 1 1 d . . .
C29 C 0.3972(3) -0.0826(4) 0.1357(3) 0.0250(9) Uani 1 1 d . . .
H29A H 0.4776 -0.0701 0.1841 0.030 Uiso 1 1 calc R U .
H29B H 0.3290 -0.1365 0.1449 0.030 Uiso 1 1 calc R U .
C30 C 0.3842(3) 0.0423(4) 0.1705(3) 0.0247(9) Uani 1 1 d . . .
H30A H 0.3024 0.0296 0.1240 0.030 Uiso 1 1 calc R U .
H30B H 0.3896 0.0855 0.2514 0.030 Uiso 1 1 calc R U .
C31 C 0.4739(3) 0.2350(4) 0.1700(3) 0.0281(9) Uani 1 1 d . . .
H31A H 0.4751 0.2858 0.2488 0.034 Uiso 1 1 calc R U .
H31B H 0.3929 0.2160 0.1179 0.034 Uiso 1 1 calc R U .
C32 C 0.5785(4) 0.3106(4) 0.1490(3) 0.0280(9) Uani 1 1 d . . .
H32A H 0.6590 0.3218 0.1962 0.034 Uiso 1 1 calc R U .
H32B H 0.5749 0.3944 0.1758 0.034 Uiso 1 1 calc R U .
C33 C 0.5771(4) 0.2550(4) 0.0256(3) 0.0268(9) Uani 1 1 d . . .
H33A H 0.4934 0.2335 -0.0240 0.032 Uiso 1 1 calc R U .
H33B H 0.6376 0.3184 0.0193 0.032 Uiso 1 1 calc R U .
C34 C 1.1526(4) 0.3257(4) 0.6749(4) 0.0352(11) Uani 1 1 d . . .
C35 C 1.1839(4) 0.3302(4) 0.5781(4) 0.0359(11) Uani 1 1 d . . .
H35A H 1.2712 0.3399 0.5874 0.054 Uiso 1 1 calc R U .
H35B H 1.1707 0.4011 0.5757 0.054 Uiso 1 1 calc R U .
H35C H 1.1303 0.2526 0.5070 0.054 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'
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'
Ni Ni 0.3393 1.1124 '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
O1 U1 O2 179.48(11) . .
O1 U1 O3 90.32(9) . .
O2 U1 O3 89.57(9) . .
O1 U1 O4 90.57(10) . 2_766
O2 U1 O4 89.92(10) . 2_766
O3 U1 O4 81.73(8) . 2_766
O1 U1 O5 86.43(10) . .
O2 U1 O5 93.05(10) . .
O3 U1 O5 77.22(8) . .
O4 U1 O5 158.72(8) 2_766 .
O1 U1 O7 91.32(9) . .
O2 U1 O7 88.99(9) . .
O3 U1 O7 155.90(9) . .
O4 U1 O7 74.21(8) 2_766 .
O5 U1 O7 126.87(8) . .
O1 U1 O8 87.82(9) . .
O2 U1 O8 92.02(9) . .
O3 U1 O8 150.75(9) . .
O4 U1 O8 127.46(8) 2_766 .
O5 U1 O8 73.52(8) . .
O7 U1 O8 53.35(8) . .
N2 Ni1 N2 180.0 . 2_655
N2 Ni1 N1 94.86(12) . 2_655
N2 Ni1 N1 85.14(12) 2_655 2_655
N2 Ni1 N1 85.14(12) . .
N2 Ni1 N1 94.86(12) 2_655 .
N1 Ni1 N1 180.00(13) 2_655 .
N2 Ni1 O6 85.02(10) . 2_655
N2 Ni1 O6 94.98(10) 2_655 2_655
N1 Ni1 O6 91.16(10) 2_655 2_655
N1 Ni1 O6 88.84(10) . 2_655
N2 Ni1 O6 94.98(10) . .
N2 Ni1 O6 85.02(10) 2_655 .
N1 Ni1 O6 88.84(10) 2_655 .
N1 Ni1 O6 91.16(10) . .
O6 Ni1 O6 180.00(14) 2_655 .
C13 O3 U1 132.8(2) . .
C13 O4 U1 136.2(2) . 2_766
C14 O5 U1 140.9(2) . .
C14 O6 Ni1 128.1(2) . .
C27 O7 U1 93.9(2) . .
C27 O8 U1 92.6(2) . .
C28 O10 H10 103(3) . .
H11A O11 H11B 101.7(15) . .
C33 N1 C29 113.9(3) 2_655 .
C33 N1 Ni1 115.8(2) 2_655 .
C29 N1 Ni1 105.1(2) . .
C33 N1 H1 107(3) 2_655 .
C29 N1 H1 106(3) . .
Ni1 N1 H1 109(2) . .
C30 N2 C31 113.5(3) . .
C30 N2 Ni1 106.7(2) . .
C31 N2 Ni1 117.4(2) . .
C30 N2 H2 109(2) . .
C31 N2 H2 109(2) . .
Ni1 N2 H2 101(2) . .
C2 C1 C6 119.6(3) . .
C2 C1 C13 123.4(3) . .
C6 C1 C13 117.1(3) . .
C3 C2 C1 118.3(3) . .
C3 C2 C7 116.2(3) . .
C1 C2 C7 125.5(3) . .
C2 C3 C4 121.9(4) . .
C2 C3 H3 119.0 . .
C4 C3 H3 119.0 . .
C5 C4 C3 119.2(4) . .
C5 C4 H4 120.4 . .
C3 C4 H4 120.4 . .
C6 C5 C4 119.8(3) . .
C6 C5 H5 120.1 . .
C4 C5 H5 120.1 . .
C5 C6 C1 121.2(4) . .
C5 C6 H6 119.4 . .
C1 C6 H6 119.4 . .
C12 C7 C8 118.2(3) . .
C12 C7 C2 121.6(3) . .
C8 C7 C2 119.9(3) . .
C9 C8 C7 120.4(3) . .
C9 C8 C14 119.7(3) . .
C7 C8 C14 119.6(3) . .
C10 C9 C8 120.5(3) . .
C10 C9 H9 119.8 . .
C8 C9 H9 119.8 . .
C9 C10 C11 119.0(3) . .
C9 C10 H10A 120.5 . .
C11 C10 H10A 120.5 . .
C12 C11 C10 120.8(3) . .
C12 C11 H11 119.6 . .
C10 C11 H11 119.6 . .
C11 C12 C7 121.0(3) . .
C11 C12 H12 119.5 . .
C7 C12 H12 119.5 . .
O4 C13 O3 123.8(3) . .
O4 C13 C1 117.3(3) . .
O3 C13 C1 118.9(3) . .
O6 C14 O5 123.9(3) . .
O6 C14 C8 121.9(3) . .
O5 C14 C8 114.2(3) . .
C20 C15 C16 120.1(3) . .
C20 C15 C27 116.8(3) . .
C16 C15 C27 123.0(4) . .
C15 C16 C17 116.8(4) . .
C15 C16 C21 126.0(3) . .
C17 C16 C21 117.1(3) . .
C18 C17 C16 122.1(4) . .
C18 C17 H17 119.0 . .
C16 C17 H17 119.0 . .
C19 C18 C17 120.7(4) . .
C19 C18 H18 119.7 . .
C17 C18 H18 119.7 . .
C18 C19 C20 118.2(4) . .
C18 C19 H19 120.9 . .
C20 C19 H19 120.9 . .
C15 C20 C19 122.1(4) . .
C15 C20 H20 119.0 . .
C19 C20 H20 119.0 . .
C26 C21 C22 116.6(4) . .
C26 C21 C16 117.3(3) . .
C22 C21 C16 126.0(3) . .
C23 C22 C21 119.7(3) . .
C23 C22 C28 118.9(3) . .
C21 C22 C28 121.3(4) . .
C24 C23 C22 122.1(4) . .
C24 C23 H23 118.9 . .
C22 C23 H23 118.9 . .
C25 C24 C23 118.9(4) . .
C25 C24 H24 120.6 . .
C23 C24 H24 120.6 . .
C24 C25 C26 120.1(4) . .
C24 C25 H25 120.0 . .
C26 C25 H25 120.0 . .
C25 C26 C21 122.6(4) . .
C25 C26 H26 118.7 . .
C21 C26 H26 118.7 . .
O7 C27 O8 120.2(3) . .
O7 C27 C15 120.6(3) . .
O8 C27 C15 119.2(3) . .
O9 C28 O10 123.4(3) . .
O9 C28 C22 123.6(3) . .
O10 C28 C22 112.9(3) . .
N1 C29 C30 108.1(3) . .
N1 C29 H29A 110.1 . .
C30 C29 H29A 110.1 . .
N1 C29 H29B 110.1 . .
C30 C29 H29B 110.1 . .
H29A C29 H29B 108.4 . .
N2 C30 C29 108.1(3) . .
N2 C30 H30A 110.1 . .
C29 C30 H30A 110.1 . .
N2 C30 H30B 110.1 . .
C29 C30 H30B 110.1 . .
H30A C30 H30B 108.4 . .
N2 C31 C32 112.5(3) . .
N2 C31 H31A 109.1 . .
C32 C31 H31A 109.1 . .
N2 C31 H31B 109.1 . .
C32 C31 H31B 109.1 . .
H31A C31 H31B 107.8 . .
C31 C32 C33 116.1(3) . .
C31 C32 H32A 108.3 . .
C33 C32 H32A 108.3 . .
C31 C32 H32B 108.3 . .
C33 C32 H32B 108.3 . .
H32A C32 H32B 107.4 . .
N1 C33 C32 112.5(3) 2_655 .
N1 C33 H33A 109.1 2_655 .
C32 C33 H33A 109.1 . .
N1 C33 H33B 109.1 2_655 .
C32 C33 H33B 109.1 . .
H33A C33 H33B 107.8 . .
N3 C34 C35 179.3(5) . .
C34 C35 H35A 109.5 . .
C34 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C34 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O1 1.765(2) .
U1 O2 1.767(2) .
U1 O3 2.331(2) .
U1 O4 2.336(3) 2_766
U1 O5 2.360(3) .
U1 O7 2.441(2) .
U1 O8 2.466(2) .
Ni1 N2 2.059(3) .
Ni1 N2 2.059(3) 2_655
Ni1 N1 2.076(3) 2_655
Ni1 N1 2.076(3) .
Ni1 O6 2.176(2) 2_655
Ni1 O6 2.176(2) .
O3 C13 1.274(4) .
O4 C13 1.263(4) .
O4 U1 2.336(3) 2_766
O5 C14 1.288(4) .
O6 C14 1.228(4) .
O7 C27 1.268(4) .
O8 C27 1.273(4) .
O9 C28 1.222(4) .
O10 C28 1.327(4) .
O10 H10 0.85(4) .
O11 H11A 0.868(10) .
O11 H11B 0.873(10) .
N1 C33 1.476(5) 2_655
N1 C29 1.488(5) .
N1 H1 0.84(4) .
N2 C30 1.465(4) .
N2 C31 1.470(5) .
N2 H2 0.927(10) .
N3 C34 1.127(5) .
C1 C2 1.404(5) .
C1 C6 1.408(5) .
C1 C13 1.492(5) .
C2 C3 1.391(5) .
C2 C7 1.503(4) .
C3 C4 1.397(5) .
C3 H3 0.9500 .
C4 C5 1.394(5) .
C4 H4 0.9500 .
C5 C6 1.371(5) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 C12 1.388(5) .
C7 C8 1.408(5) .
C8 C9 1.394(5) .
C8 C14 1.506(5) .
C9 C10 1.385(5) .
C9 H9 0.9500 .
C10 C11 1.391(5) .
C10 H10A 0.9500 .
C11 C12 1.383(5) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C15 C20 1.389(5) .
C15 C16 1.405(5) .
C15 C27 1.502(5) .
C16 C17 1.409(5) .
C16 C21 1.486(5) .
C17 C18 1.383(6) .
C17 H17 0.9500 .
C18 C19 1.376(6) .
C18 H18 0.9500 .
C19 C20 1.390(5) .
C19 H19 0.9500 .
C20 H20 0.9500 .
C21 C26 1.401(5) .
C21 C22 1.420(5) .
C22 C23 1.387(5) .
C22 C28 1.489(5) .
C23 C24 1.381(5) .
C23 H23 0.9500 .
C24 C25 1.377(5) .
C24 H24 0.9500 .
C25 C26 1.382(5) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C29 C30 1.520(5) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 C32 1.527(5) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 C33 1.534(5) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 N1 1.476(5) 2_655
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.481(6) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 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
O10 H10 O9 0.85(4) 1.83(4) 2.665(4) 169(4) 2_666
O11 H11A O7 0.868(10) 2.183(16) 3.032(4) 166(5) .
O11 H11B N3 0.873(10) 2.30(2) 3.139(5) 161(6) .
N2 H2 O5 0.927(10) 1.998(18) 2.860(4) 154(3) .
N2 H2 O8 0.927(10) 2.58(3) 3.239(4) 129(3) .
C31 H31B O6 0.99 2.58 3.090(5) 111.8 2_655
C35 H35A O9 0.98 2.50 3.392(4) 151.4 1_655
C35 H35B O1 0.98 2.51 3.409(5) 152.7 2_766
