#------------------------------------------------------------------------------
#$Date: 2015-09-06 00:34:46 +0300 (Sun, 06 Sep 2015) $
#$Revision: 154600 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/34/4343408.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_4343408
loop_
_publ_author_name
'Thuéry, Pierre'
'Harrowfield, Jack'
_publ_section_title
;
 Uranyl Ion Complexes with 1,1'-Biphenyl-2,2',6,6'-tetracarboxylic Acid:
 Structural and Spectroscopic Studies of One- to Three-Dimensional
 Assemblies.
;
_journal_issue                   13
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6296
_journal_page_last               6305
_journal_paper_doi               10.1021/acs.inorgchem.5b00596
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C62 H50 N8 Ni O31 U2'
_chemical_formula_weight         1937.87
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 91.853(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6421(4)
_cell_length_b                   25.1317(16)
_cell_length_c                   25.4129(16)
_cell_measurement_reflns_used    188967
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.94
_cell_volume                     6793.2(7)
_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      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'Nonius Kappa-CCD area-detector diffractometer'
_diffrn_measurement_method
'two φ and five ω scans with 2° steps (458 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  0.1007
_diffrn_reflns_av_unetI/netI     0.0975
_diffrn_reflns_laue_measured_fraction_full 0.997
_diffrn_reflns_laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            188967
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         2.944
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.127
_exptl_absorpt_correction_T_max  0.735
_exptl_absorpt_correction_T_min  0.470
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'translucent light yellow'
_exptl_crystal_density_diffrn    1.895
_exptl_crystal_description       platelet
_exptl_crystal_F_000             3752
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.865
_refine_diff_density_min         -1.019
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     982
_refine_ls_number_reflns         12848
_refine_ls_number_restraints     117
_refine_ls_restrained_S_all      1.178
_refine_ls_R_factor_all          0.1046
_refine_ls_R_factor_gt           0.0750
_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)+(0.0254P)²+84.5019P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1818
_refine_ls_wR_factor_ref         0.1950
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9058
_reflns_number_total             12848
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5b00596_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 4343408--4343413.cif.'
_cod_database_code               4343408
_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+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 0.74914(4) 0.52460(2) 1.02866(2) 0.03960(15) Uani 1 1 d . . . . .
U2 U 0.74912(4) 0.48391(2) 0.47195(2) 0.04563(16) Uani 1 1 d . . . . .
Ni1 Ni 0.26477(14) 0.75983(6) 0.41299(7) 0.0428(4) Uani 1 1 d . . . . .
O1 O 0.7838(8) 0.5769(3) 0.9861(3) 0.047(2) Uani 1 1 d . . . . .
O2 O 0.7122(8) 0.4712(3) 1.0708(3) 0.044(2) Uani 1 1 d . . . . .
O3 O 0.7884(7) 0.5460(4) 0.4438(4) 0.062(3) Uani 1 1 d . . . . .
O4 O 0.7072(7) 0.4238(4) 0.5030(4) 0.062(3) Uani 1 1 d . . . . .
O5 O 0.6091(7) 0.4865(3) 0.9655(3) 0.041(2) Uani 1 1 d . . . . .
O6 O 0.4505(7) 0.4300(4) 0.9630(4) 0.057(3) Uani 1 1 d . . . . .
O7 O 0.9138(9) 0.3635(5) 0.8384(4) 0.069(3) Uani 1 1 d . . . . .
H7 H 0.9738 0.3433 0.8181 0.082 Uiso 1 1 d R U . . .
O8 O 0.9759(12) 0.2923(5) 0.8803(5) 0.099(4) Uani 1 1 d . . . . .
O9 O 0.8887(7) 0.4706(3) 0.9803(3) 0.0379(19) Uani 1 1 d . . . . .
O10 O 1.0490(8) 0.4710(4) 0.9259(3) 0.052(2) Uani 1 1 d . . . . .
O11A O 0.587(2) 0.3518(8) 0.8419(13) 0.089(11) Uani 0.5 1 d D . P A 1
O12A O 0.4592(16) 0.4078(14) 0.8100(12) 0.091(9) Uani 0.5 1 d D U P A 1
H12 H 0.4304 0.3989 0.7703 0.109 Uiso 1 1 d R U . A 1
O11B O 0.541(3) 0.3615(11) 0.8576(12) 0.095(11) Uani 0.5 1 d D U P A 2
O12B O 0.510(2) 0.4052(14) 0.7847(7) 0.087(9) Uani 0.5 1 d D . P A 2
O13 O 0.6172(7) 0.5284(4) 0.5304(3) 0.047(2) Uani 1 1 d . . . . .
O14 O 0.4444(7) 0.5086(4) 0.5755(4) 0.061(3) Uani 1 1 d . . . . .
O15A O 1.0216(19) 0.4927(9) 0.7198(13) 0.115(10) Uani 0.5 1 d D U P B 3
O16A O 0.958(4) 0.5710(7) 0.6918(15) 0.092(13) Uani 0.5 1 d D U P B 3
O15B O 1.0479(13) 0.5006(13) 0.6844(16) 0.165(16) Uani 0.5 1 d D U P B 4
O16B O 0.935(3) 0.5694(8) 0.7077(14) 0.082(11) Uani 0.5 1 d D U P B 4
O17 O 0.8891(7) 0.5040(4) 0.5420(3) 0.047(2) Uani 1 1 d . . . . .
O18 O 1.0569(7) 0.5564(4) 0.5507(4) 0.053(2) Uani 1 1 d . . . . .
O19 O 0.4873(13) 0.6301(7) 0.6560(6) 0.136(6) Uani 1 1 d . U . . .
O20 O 0.5963(10) 0.5770(6) 0.7092(4) 0.090(4) Uani 1 1 d . . . . .
H20 H 0.5185 0.5828 0.7214 0.109 Uiso 1 1 d R U . . .
O21 O 0.7437(8) 0.5845(5) 1.1054(5) 0.088(4) Uani 1 1 d . . . . .
H21A H 0.6771 0.6083 1.1048 0.106 Uiso 1 1 d R U . . .
H21B H 0.8136 0.5991 1.1004 0.106 Uiso 1 1 d R U . . .
O22 O 0.7443(9) 0.4374(6) 0.3858(5) 0.101(5) Uani 1 1 d . . . . .
H22A H 0.6638 0.4253 0.3793 0.121 Uiso 1 1 d R U . . .
H22B H 0.8051 0.4140 0.3863 0.121 Uiso 1 1 d R U . . .
O23 O 0.3982(19) 0.3478(9) 0.6960(8) 0.174(7) Uani 1 1 d . U . . .
O24 O 0.3290(13) 0.2683(8) 0.7040(6) 0.119(5) Uani 1 1 d . U . . .
O25 O 0.3408(14) 0.3234(7) 0.7701(6) 0.131(5) Uani 1 1 d . U . . .
O26 O 0.1432(18) 0.6484(8) 0.6681(6) 0.159(6) Uani 1 1 d D U . . .
O27 O 0.2941(16) 0.6726(7) 0.7322(6) 0.139(6) Uani 1 1 d D U . . .
O28 O 0.183(2) 0.6019(9) 0.7355(8) 0.192(7) Uani 1 1 d D U . . .
O29 O 1.1319(16) 0.4159(10) 0.8059(7) 0.189(10) Uani 1 1 d . . . . .
O30 O 1.1140(13) 0.2717(7) 0.7981(6) 0.114(5) Uani 1 1 d . . . . .
O31 O 0.3925(16) 0.5365(8) 0.7480(9) 0.072(7) Uani 0.5 1 d . . P . .
O32 O 0.2740(19) 0.4388(10) 0.7169(9) 0.084(7) Uani 0.5 1 d . . P . .
N1 N 0.2453(9) 0.7680(4) 0.4946(5) 0.049(3) Uani 1 1 d . . . . .
N2 N 0.3981(8) 0.7066(4) 0.4432(4) 0.042(2) Uani 1 1 d . . . . .
N3 N 0.4062(9) 0.8150(4) 0.4023(4) 0.041(2) Uani 1 1 d . . . . .
N4 N 0.3010(10) 0.7504(4) 0.3327(5) 0.048(3) Uani 1 1 d . . . . .
N5 N 0.1193(9) 0.8104(4) 0.3919(4) 0.046(3) Uani 1 1 d . . . . .
N6 N 0.1147(9) 0.7076(4) 0.4093(5) 0.051(3) Uani 1 1 d . . . . .
N7 N 0.3546(18) 0.3116(11) 0.7226(10) 0.128(5) Uani 1 1 d . U . . .
N8 N 0.211(2) 0.6438(9) 0.7101(8) 0.165(6) Uani 1 1 d D U . . .
C1 C 0.7424(9) 0.3896(4) 0.9214(4) 0.032(2) Uani 1 1 d . . . . .
C2 C 0.6540(10) 0.3928(5) 0.9626(5) 0.040(3) Uani 1 1 d . . . . .
C3 C 0.6455(11) 0.3546(5) 0.9997(5) 0.044(3) Uani 1 1 d . . . . .
H3 H 0.5849 0.3578 1.0262 0.053 Uiso 1 1 calc R U . . .
C4 C 0.7247(12) 0.3104(6) 0.9996(6) 0.060(4) Uani 1 1 d . . . . .
H4 H 0.7177 0.2837 1.0257 0.072 Uiso 1 1 calc R U . . .
C5 C 0.8145(11) 0.3057(6) 0.9609(6) 0.056(4) Uani 1 1 d . . . . .
H5 H 0.8692 0.2758 0.9612 0.067 Uiso 1 1 calc R U . . .
C6 C 0.8247(10) 0.3447(6) 0.9216(5) 0.048(3) Uani 1 1 d . . . . .
C7 C 0.5674(10) 0.4405(5) 0.9640(4) 0.037(3) Uani 1 1 d . . . . .
C8 C 0.9119(12) 0.3359(6) 0.8792(7) 0.058(4) Uani 1 1 d . . . . .
C9 C 0.7514(9) 0.4334(5) 0.8829(4) 0.034(3) Uani 1 1 d . . . . .
C10 C 0.8446(10) 0.4720(5) 0.8877(5) 0.038(3) Uani 1 1 d . . . . .
C11 C 0.8535(13) 0.5136(5) 0.8511(5) 0.049(3) Uani 1 1 d . . . . .
H11 H 0.9207 0.5383 0.8544 0.059 Uiso 1 1 calc R U . . .
C12 C 0.7663(15) 0.5188(7) 0.8109(6) 0.065(4) Uani 1 1 d . . . . .
H12A H 0.7707 0.5477 0.7870 0.078 Uiso 1 1 calc R U . . .
C13 C 0.6715(14) 0.4814(7) 0.8054(6) 0.065(4) Uani 1 1 d . . . . .
H13 H 0.6109 0.4851 0.7773 0.078 Uiso 1 1 calc R U . . .
C14 C 0.6621(10) 0.4380(5) 0.8401(5) 0.045(3) Uani 1 1 d . . . . .
C15 C 0.9331(9) 0.4712(5) 0.9346(5) 0.034(3) Uani 1 1 d . U . . .
C16 C 0.5659(13) 0.3983(7) 0.8281(5) 0.066(4) Uani 1 1 d D . . . .
C17 C 0.7457(12) 0.5218(5) 0.6348(5) 0.049(3) Uani 1 1 d . . . . .
C18 C 0.6390(12) 0.4927(6) 0.6162(5) 0.052(3) Uani 1 1 d . . . . .
C19 C 0.6102(13) 0.4456(6) 0.6399(6) 0.061(4) Uani 1 1 d . . . . .
H19 H 0.5327 0.4290 0.6302 0.073 Uiso 1 1 calc R U . . .
C20 C 0.6865(16) 0.4208(6) 0.6770(6) 0.067(4) Uani 1 1 d . . . . .
H20A H 0.6647 0.3874 0.6916 0.080 Uiso 1 1 calc R U . . .
C21 C 0.7960(14) 0.4466(7) 0.6920(6) 0.068(4) Uani 1 1 d . . . . .
H21 H 0.8528 0.4301 0.7165 0.081 Uiso 1 1 calc R U . . .
C22 C 0.8246(10) 0.4959(7) 0.6720(6) 0.068(4) Uani 1 1 d D . . . .
C23 C 0.5605(12) 0.5117(5) 0.5717(5) 0.046(3) Uani 1 1 d . . . . .
C24 C 0.9472(13) 0.5223(7) 0.6951(8) 0.117(9) Uani 1 1 d D U . . .
C25 C 0.7717(11) 0.5764(6) 0.6160(5) 0.050(3) Uani 1 1 d . . . . .
C26 C 0.8694(10) 0.5899(5) 0.5822(5) 0.044(3) Uani 1 1 d . . . . .
C27 C 0.8979(12) 0.6423(6) 0.5711(6) 0.058(4) Uani 1 1 d . . . . .
H27 H 0.9676 0.6506 0.5501 0.069 Uiso 1 1 calc R U . . .
C28 C 0.8234(14) 0.6832(6) 0.5908(7) 0.069(5) Uani 1 1 d . . . . .
H28 H 0.8421 0.7192 0.5831 0.083 Uiso 1 1 calc R U . . .
C29 C 0.7228(12) 0.6712(7) 0.6216(6) 0.065(5) Uani 1 1 d . . . . .
H29 H 0.6708 0.6988 0.6342 0.079 Uiso 1 1 calc R U . . .
C30 C 0.6981(12) 0.6192(6) 0.6340(6) 0.052(3) Uani 1 1 d . . . . .
C31 C 0.9439(10) 0.5466(5) 0.5566(5) 0.041(3) Uani 1 1 d . . . . .
C32 C 0.5855(14) 0.6085(8) 0.6688(6) 0.078(6) Uani 1 1 d . . . . .
C33 C 0.1538(13) 0.7980(6) 0.5188(6) 0.056(4) Uani 1 1 d . . . . .
H33 H 0.1140 0.8256 0.4988 0.068 Uiso 1 1 calc R U . . .
C34 C 0.1176(14) 0.7905(6) 0.5694(6) 0.064(4) Uani 1 1 d . . . . .
H34 H 0.0538 0.8118 0.5840 0.076 Uiso 1 1 calc R U . . .
C35 C 0.1779(14) 0.7501(7) 0.5989(7) 0.074(5) Uani 1 1 d . . . . .
H35 H 0.1560 0.7431 0.6342 0.089 Uiso 1 1 calc R U . . .
C36 C 0.2678(13) 0.7216(6) 0.5756(6) 0.058(4) Uani 1 1 d . . . . .
H36 H 0.3103 0.6948 0.5957 0.069 Uiso 1 1 calc R U . . .
C37 C 0.3020(13) 0.7294(6) 0.5237(5) 0.055(4) Uani 1 1 d . . . . .
C38 C 0.3989(10) 0.7009(5) 0.4956(5) 0.044(3) Uani 1 1 d . . . . .
C39 C 0.4924(11) 0.6705(5) 0.5217(6) 0.054(4) Uani 1 1 d . . . . .
H39 H 0.4934 0.6668 0.5589 0.064 Uiso 1 1 calc R U . . .
C40 C 0.5831(12) 0.6460(6) 0.4922(6) 0.056(4) Uani 1 1 d . . . . .
H40 H 0.6463 0.6249 0.5092 0.067 Uiso 1 1 calc R U . . .
C41 C 0.5818(13) 0.6523(6) 0.4387(6) 0.059(4) Uani 1 1 d . . . . .
H41 H 0.6436 0.6357 0.4181 0.071 Uiso 1 1 calc R U . . .
C42 C 0.4879(12) 0.6836(6) 0.4153(6) 0.057(4) Uani 1 1 d . . . . .
H42 H 0.4874 0.6888 0.3782 0.068 Uiso 1 1 calc R U . . .
C43 C 0.4605(11) 0.8435(5) 0.4406(5) 0.046(3) Uani 1 1 d . . . . .
H43 H 0.4331 0.8392 0.4756 0.056 Uiso 1 1 calc R U . . .
C44 C 0.5576(12) 0.8800(5) 0.4311(6) 0.052(3) Uani 1 1 d . . . . .
H44 H 0.5950 0.9005 0.4588 0.063 Uiso 1 1 calc R U . . .
C45 C 0.5960(12) 0.8847(6) 0.3806(6) 0.062(4) Uani 1 1 d . . . . .
H45 H 0.6599 0.9096 0.3730 0.074 Uiso 1 1 calc R U . . .
C46 C 0.5433(13) 0.8534(6) 0.3398(6) 0.063(4) Uani 1 1 d . . . . .
H46 H 0.5720 0.8557 0.3048 0.076 Uiso 1 1 calc R U . . .
C47 C 0.4478(12) 0.8194(5) 0.3530(5) 0.048(3) Uani 1 1 d . . . . .
C48 C 0.3914(12) 0.7834(6) 0.3119(5) 0.047(3) Uani 1 1 d . . . . .
C49 C 0.4164(14) 0.7846(7) 0.2592(6) 0.068(4) Uani 1 1 d . . . . .
H49 H 0.4735 0.8101 0.2461 0.082 Uiso 1 1 calc R U . . .
C50 C 0.358(2) 0.7489(6) 0.2255(7) 0.081(5) Uani 1 1 d . . . . .
H50 H 0.3787 0.7478 0.1894 0.097 Uiso 1 1 calc R U . . .
C51 C 0.2681(14) 0.7138(6) 0.2457(6) 0.066(4) Uani 1 1 d . . . . .
H51 H 0.2239 0.6898 0.2229 0.079 Uiso 1 1 calc R U . . .
C52 C 0.2444(12) 0.7146(6) 0.2988(6) 0.054(3) Uani 1 1 d . . . . .
H52 H 0.1869 0.6895 0.3124 0.064 Uiso 1 1 calc R U . . .
C53 C 0.1249(12) 0.8636(5) 0.3853(6) 0.053(3) Uani 1 1 d . . . . .
H53 H 0.2005 0.8813 0.3957 0.063 Uiso 1 1 calc R U . . .
C54 C 0.0276(11) 0.8937(6) 0.3645(6) 0.058(4) Uani 1 1 d . . . . .
H54 H 0.0340 0.9313 0.3623 0.070 Uiso 1 1 calc R U . . .
C55 C -0.0784(11) 0.8677(6) 0.3472(7) 0.067(5) Uani 1 1 d . . . . .
H55 H -0.1453 0.8869 0.3304 0.081 Uiso 1 1 calc R U . . .
C56 C -0.0880(12) 0.8126(6) 0.3543(6) 0.060(4) Uani 1 1 d . . . . .
H56 H -0.1626 0.7943 0.3435 0.072 Uiso 1 1 calc R U . . .
C57 C 0.0107(12) 0.7855(6) 0.3767(5) 0.051(3) Uani 1 1 d . . . . .
C58 C 0.0087(11) 0.7267(6) 0.3870(5) 0.051(3) Uani 1 1 d . . . . .
C59 C -0.0919(13) 0.6945(6) 0.3739(6) 0.063(4) Uani 1 1 d . . . . .
H59 H -0.1660 0.7088 0.3575 0.075 Uiso 1 1 calc R U . . .
C60 C -0.0828(14) 0.6407(6) 0.3852(7) 0.071(5) Uani 1 1 d . . . . .
H60 H -0.1509 0.6177 0.3761 0.085 Uiso 1 1 calc R U . . .
C61 C 0.0245(14) 0.6202(6) 0.4097(6) 0.064(4) Uani 1 1 d . . . . .
H61 H 0.0313 0.5836 0.4189 0.077 Uiso 1 1 calc R U . . .
C62 C 0.1200(12) 0.6553(5) 0.4199(6) 0.056(4) Uani 1 1 d . . . . .
H62 H 0.1957 0.6418 0.4355 0.067 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 178.9(4) . .
O1 U1 O5 91.5(3) . .
O2 U1 O5 87.5(3) . .
O1 U1 O9 87.8(3) . .
O2 U1 O9 92.0(3) . .
O5 U1 O9 78.9(3) . .
O1 U1 O10 93.4(4) . 3_767
O2 U1 O10 87.5(4) . 3_767
O5 U1 O10 151.6(3) . 3_767
O9 U1 O10 73.3(3) . 3_767
O1 U1 O6 84.4(4) . 3_667
O2 U1 O6 95.3(4) . 3_667
O5 U1 O6 73.4(3) . 3_667
O9 U1 O6 151.0(3) . 3_667
O10 U1 O6 135.0(3) 3_767 3_667
O1 U1 O21 92.4(4) . .
O2 U1 O21 88.5(4) . .
O5 U1 O21 139.1(3) . .
O9 U1 O21 141.9(3) . .
O10 U1 O21 68.7(3) 3_767 .
O6 U1 O21 66.5(3) 3_667 .
O4 U2 O3 177.0(5) . .
O4 U2 O17 90.5(4) . .
O3 U2 O17 88.0(4) . .
O4 U2 O13 87.7(4) . .
O3 U2 O13 89.4(4) . .
O17 U2 O13 78.3(3) . .
O4 U2 O14 93.9(4) . 3_666
O3 U2 O14 86.3(4) . 3_666
O17 U2 O14 153.6(3) . 3_666
O13 U2 O14 75.9(3) . 3_666
O4 U2 O18 88.7(3) . 3_766
O3 U2 O18 93.4(4) . 3_766
O17 U2 O18 74.9(3) . 3_766
O13 U2 O18 152.9(3) . 3_766
O14 U2 O18 131.2(3) 3_666 3_766
O4 U2 O22 89.6(5) . .
O3 U2 O22 93.2(5) . .
O17 U2 O22 140.1(3) . .
O13 U2 O22 141.5(3) . .
O14 U2 O22 66.1(3) 3_666 .
O18 U2 O22 65.2(3) 3_766 .
N5 Ni1 N6 78.9(4) . .
N5 Ni1 N3 95.5(4) . .
N6 Ni1 N3 169.4(4) . .
N5 Ni1 N2 172.3(4) . .
N6 Ni1 N2 97.2(4) . .
N3 Ni1 N2 89.4(4) . .
N5 Ni1 N1 95.7(4) . .
N6 Ni1 N1 90.3(4) . .
N3 Ni1 N1 99.2(4) . .
N2 Ni1 N1 77.6(4) . .
N5 Ni1 N4 88.7(4) . .
N6 Ni1 N4 92.9(4) . .
N3 Ni1 N4 77.9(4) . .
N2 Ni1 N4 98.2(4) . .
N1 Ni1 N4 175.0(4) . .
C7 O5 U1 128.2(8) . .
C7 O6 U1 139.5(8) . 3_667
C8 O7 H7 100.4 . .
C15 O9 U1 136.4(7) . .
C15 O10 U1 141.2(8) . 3_767
C16 O12A H12 122.9 . .
C23 O13 U2 131.2(8) . .
C23 O14 U2 143.8(9) . 3_666
C31 O17 U2 132.8(8) . .
C31 O18 U2 142.5(9) . 3_766
C32 O20 H20 96.6 . .
U1 O21 H21A 114.7 . .
U1 O21 H21B 95.9 . .
H21A O21 H21B 113.1 . .
U2 O22 H22A 108.0 . .
U2 O22 H22B 108.1 . .
H22A O22 H22B 117.6 . .
C37 N1 C33 117.1(12) . .
C37 N1 Ni1 114.4(9) . .
C33 N1 Ni1 125.6(9) . .
C42 N2 C38 119.9(11) . .
C42 N2 Ni1 124.9(10) . .
C38 N2 Ni1 114.8(8) . .
C43 N3 C47 119.4(11) . .
C43 N3 Ni1 124.4(9) . .
C47 N3 Ni1 116.0(8) . .
C52 N4 C48 116.7(12) . .
C52 N4 Ni1 126.3(9) . .
C48 N4 Ni1 117.0(8) . .
C53 N5 C57 117.4(11) . .
C53 N5 Ni1 127.4(9) . .
C57 N5 Ni1 114.5(9) . .
C58 N6 C62 117.8(12) . .
C58 N6 Ni1 115.6(9) . .
C62 N6 Ni1 125.8(9) . .
O24 N7 O23 122(3) . .
O24 N7 O25 124(3) . .
O23 N7 O25 114(2) . .
O27 N8 O26 134(2) . .
O27 N8 O28 114.9(19) . .
O26 N8 O28 111.4(18) . .
C6 C1 C2 117.4(11) . .
C6 C1 C9 122.5(10) . .
C2 C1 C9 119.9(10) . .
C3 C2 C1 122.0(11) . .
C3 C2 C7 119.5(11) . .
C1 C2 C7 118.5(11) . .
C2 C3 C4 120.7(12) . .
C2 C3 H3 119.6 . .
C4 C3 H3 119.6 . .
C3 C4 C5 119.8(14) . .
C3 C4 H4 120.1 . .
C5 C4 H4 120.1 . .
C4 C5 C6 120.7(13) . .
C4 C5 H5 119.7 . .
C6 C5 H5 119.7 . .
C5 C6 C1 119.4(11) . .
C5 C6 C8 119.0(12) . .
C1 C6 C8 121.4(12) . .
O5 C7 O6 122.9(11) . .
O5 C7 C2 121.4(10) . .
O6 C7 C2 115.6(10) . .
O7 C8 O8 117.8(14) . .
O7 C8 C6 123.8(13) . .
O8 C8 C6 117.4(14) . .
C10 C9 C14 117.7(11) . .
C10 C9 C1 121.6(10) . .
C14 C9 C1 120.7(10) . .
C9 C10 C11 121.7(11) . .
C9 C10 C15 119.3(11) . .
C11 C10 C15 118.9(11) . .
C12 C11 C10 120.6(13) . .
C12 C11 H11 119.7 . .
C10 C11 H11 119.7 . .
C11 C12 C13 119.1(15) . .
C11 C12 H12A 120.4 . .
C13 C12 H12A 120.4 . .
C12 C13 C14 121.9(13) . .
C12 C13 H13 119.0 . .
C14 C13 H13 119.0 . .
C13 C14 C9 118.9(12) . .
C13 C14 C16 117.7(11) . .
C9 C14 C16 123.3(12) . .
O10 C15 O9 123.8(10) . .
O10 C15 C10 117.1(10) . .
O9 C15 C10 119.1(9) . .
O12A C16 O11A 117(2) . .
O11B C16 O12B 123(3) . .
O11B C16 C14 123.7(19) . .
O12A C16 C14 125(2) . .
O11A C16 C14 117.7(17) . .
O12B C16 C14 113.6(19) . .
C22 C17 C18 116.0(14) . .
C22 C17 C25 122.2(13) . .
C18 C17 C25 121.8(12) . .
C19 C18 C17 119.2(13) . .
C19 C18 C23 119.5(13) . .
C17 C18 C23 121.3(13) . .
C18 C19 C20 124.0(15) . .
C18 C19 H19 118.0 . .
C20 C19 H19 118.0 . .
C19 C20 C21 117.0(15) . .
C19 C20 H20A 121.5 . .
C21 C20 H20A 121.5 . .
C22 C21 C20 121.1(14) . .
C22 C21 H21 119.4 . .
C20 C21 H21 119.4 . .
C21 C22 C17 122.1(13) . .
C21 C22 C24 115.9(12) . .
C17 C22 C24 121.9(15) . .
O14 C23 O13 124.9(12) . .
O14 C23 C18 117.5(12) . .
O13 C23 C18 117.5(11) . .
O16B C24 O15B 125.4(15) . .
O16A C24 O15A 124.8(15) . .
O16A C24 C22 118.4(18) . .
O16B C24 C22 114.1(18) . .
O15B C24 C22 116.6(13) . .
O15A C24 C22 116.5(13) . .
C26 C25 C30 116.0(13) . .
C26 C25 C17 124.7(11) . .
C30 C25 C17 119.2(13) . .
C27 C26 C25 121.7(12) . .
C27 C26 C31 118.6(12) . .
C25 C26 C31 119.7(12) . .
C26 C27 C28 119.6(14) . .
C26 C27 H27 120.2 . .
C28 C27 H27 120.2 . .
C29 C28 C27 120.1(15) . .
C29 C28 H28 119.9 . .
C27 C28 H28 119.9 . .
C30 C29 C28 119.8(13) . .
C30 C29 H29 120.1 . .
C28 C29 H29 120.1 . .
C29 C30 C25 122.5(14) . .
C29 C30 C32 117.2(13) . .
C25 C30 C32 120.2(14) . .
O18 C31 O17 124.7(11) . .
O18 C31 C26 115.7(11) . .
O17 C31 C26 119.6(10) . .
O19 C32 O20 122.6(15) . .
O19 C32 C30 116.6(15) . .
O20 C32 C30 120.8(12) . .
C34 C33 N1 124.2(13) . .
C34 C33 H33 117.9 . .
N1 C33 H33 117.9 . .
C33 C34 C35 117.7(14) . .
C33 C34 H34 121.1 . .
C35 C34 H34 121.1 . .
C36 C35 C34 117.9(15) . .
C36 C35 H35 121.0 . .
C34 C35 H35 121.0 . .
C35 C36 C37 123.5(14) . .
C35 C36 H36 118.2 . .
C37 C36 H36 118.2 . .
N1 C37 C36 119.6(13) . .
N1 C37 C38 113.3(12) . .
C36 C37 C38 127.1(13) . .
N2 C38 C39 120.7(12) . .
N2 C38 C37 116.8(11) . .
C39 C38 C37 122.5(13) . .
C40 C39 C38 118.8(14) . .
C40 C39 H39 120.6 . .
C38 C39 H39 120.6 . .
C41 C40 C39 120.1(13) . .
C41 C40 H40 120.0 . .
C39 C40 H40 120.0 . .
C40 C41 C42 118.3(13) . .
C40 C41 H41 120.8 . .
C42 C41 H41 120.8 . .
N2 C42 C41 122.2(14) . .
N2 C42 H42 118.9 . .
C41 C42 H42 118.9 . .
N3 C43 C44 121.9(13) . .
N3 C43 H43 119.0 . .
C44 C43 H43 119.0 . .
C45 C44 C43 117.6(13) . .
C45 C44 H44 121.2 . .
C43 C44 H44 121.2 . .
C44 C45 C46 121.5(14) . .
C44 C45 H45 119.3 . .
C46 C45 H45 119.3 . .
C47 C46 C45 116.5(14) . .
C47 C46 H46 121.7 . .
C45 C46 H46 121.7 . .
N3 C47 C46 123.0(13) . .
N3 C47 C48 117.7(11) . .
C46 C47 C48 119.2(13) . .
C49 C48 N4 122.9(13) . .
C49 C48 C47 125.6(13) . .
N4 C48 C47 111.3(11) . .
C50 C49 C48 119.7(16) . .
C50 C49 H49 120.2 . .
C48 C49 H49 120.2 . .
C49 C50 C51 118.5(16) . .
C49 C50 H50 120.7 . .
C51 C50 H50 120.7 . .
C52 C51 C50 119.6(14) . .
C52 C51 H51 120.2 . .
C50 C51 H51 120.2 . .
N4 C52 C51 122.2(14) . .
N4 C52 H52 118.9 . .
C51 C52 H52 118.9 . .
N5 C53 C54 123.9(13) . .
N5 C53 H53 118.0 . .
C54 C53 H53 118.0 . .
C55 C54 C53 117.8(13) . .
C55 C54 H54 121.1 . .
C53 C54 H54 121.1 . .
C54 C55 C56 119.6(12) . .
C54 C55 H55 120.2 . .
C56 C55 H55 120.2 . .
C57 C56 C55 119.3(13) . .
C57 C56 H56 120.4 . .
C55 C56 H56 120.4 . .
C56 C57 N5 121.8(13) . .
C56 C57 C58 123.4(13) . .
N5 C57 C58 114.8(11) . .
N6 C58 C59 122.2(13) . .
N6 C58 C57 114.3(11) . .
C59 C58 C57 123.5(13) . .
C58 C59 C60 118.4(14) . .
C58 C59 H59 120.8 . .
C60 C59 H59 120.8 . .
C61 C60 C59 120.7(14) . .
C61 C60 H60 119.7 . .
C59 C60 H60 119.7 . .
C62 C61 C60 116.2(14) . .
C62 C61 H61 121.9 . .
C60 C61 H61 121.9 . .
N6 C62 C61 124.7(13) . .
N6 C62 H62 117.6 . .
C61 C62 H62 117.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O1 1.749(9) .
U1 O2 1.769(8) .
U1 O5 2.357(8) .
U1 O9 2.383(8) .
U1 O10 2.408(8) 3_767
U1 O6 2.426(8) 3_667
U1 O21 2.465(10) .
U2 O4 1.767(10) .
U2 O3 1.771(10) .
U2 O17 2.339(8) .
U2 O13 2.358(8) .
U2 O14 2.360(9) 3_666
U2 O18 2.386(8) 3_766
U2 O22 2.480(11) .
Ni1 N5 2.061(10) .
Ni1 N6 2.067(11) .
Ni1 N3 2.072(10) .
Ni1 N2 2.078(10) .
Ni1 N1 2.101(12) .
Ni1 N4 2.102(12) .
O5 C7 1.238(14) .
O6 C7 1.272(13) .
O6 U1 2.426(8) 3_667
O7 C8 1.249(17) .
O7 H7 0.9758 .
O8 C8 1.289(17) .
O9 C15 1.267(14) .
O10 C15 1.260(13) .
O10 U1 2.408(8) 3_767
O11A C16 1.239(10) .
O12A C16 1.235(10) .
O12A H12 1.0689 .
O11B C16 1.224(10) .
O12B C16 1.248(10) .
O13 C23 1.298(15) .
O14 C23 1.245(14) .
O14 U2 2.360(9) 3_666
O15A C24 1.242(9) .
O16A C24 1.233(10) .
O15B C24 1.241(10) .
O16B C24 1.234(10) .
O17 C31 1.270(15) .
O18 C31 1.242(13) .
O18 U2 2.386(8) 3_766
O19 C32 1.213(17) .
O20 C32 1.299(18) .
O20 H20 0.9051 .
O21 H21A 0.9280 .
O21 H21B 0.8434 .
O22 H22A 0.9191 .
O22 H22B 0.8755 .
O23 N7 1.23(3) .
O24 N7 1.21(2) .
O25 N7 1.26(2) .
O26 N8 1.274(10) .
O27 N8 1.262(10) .
O28 N8 1.276(10) .
N1 C37 1.350(17) .
N1 C33 1.391(16) .
N2 C42 1.340(16) .
N2 C38 1.340(15) .
N3 C43 1.327(15) .
N3 C47 1.344(16) .
N4 C52 1.371(16) .
N4 C48 1.387(16) .
N5 C53 1.348(16) .
N5 C57 1.360(16) .
N6 C58 1.335(16) .
N6 C62 1.341(16) .
C1 C6 1.428(16) .
C1 C2 1.432(16) .
C1 C9 1.479(16) .
C2 C3 1.352(17) .
C2 C7 1.513(16) .
C3 C4 1.393(18) .
C3 H3 0.9500 .
C4 C5 1.40(2) .
C4 H4 0.9500 .
C5 C6 1.406(19) .
C5 H5 0.9500 .
C6 C8 1.461(19) .
C9 C10 1.390(15) .
C9 C14 1.426(15) .
C10 C11 1.403(17) .
C10 C15 1.496(15) .
C11 C12 1.365(19) .
C11 H11 0.9500 .
C12 C13 1.38(2) .
C12 H12A 0.9500 .
C13 C14 1.41(2) .
C13 H13 0.9500 .
C14 C16 1.456(18) .
C17 C22 1.406(18) .
C17 C18 1.419(18) .
C17 C25 1.480(19) .
C18 C19 1.37(2) .
C18 C23 1.465(18) .
C19 C20 1.37(2) .
C19 H19 0.9500 .
C20 C21 1.38(2) .
C20 H20A 0.9500 .
C21 C22 1.38(2) .
C21 H21 0.9500 .
C22 C24 1.561(17) .
C25 C26 1.412(18) .
C25 C30 1.415(18) .
C26 C27 1.382(19) .
C26 C31 1.507(16) .
C27 C28 1.401(19) .
C27 H27 0.9500 .
C28 C29 1.38(2) .
C28 H28 0.9500 .
C29 C30 1.37(2) .
C29 H29 0.9500 .
C30 C32 1.54(2) .
C33 C34 1.368(19) .
C33 H33 0.9500 .
C34 C35 1.40(2) .
C34 H34 0.9500 .
C35 C36 1.35(2) .
C35 H35 0.9500 .
C36 C37 1.395(19) .
C36 H36 0.9500 .
C37 C38 1.460(19) .
C38 C39 1.403(16) .
C39 C40 1.385(18) .
C39 H39 0.9500 .
C40 C41 1.368(19) .
C40 H40 0.9500 .
C41 C42 1.391(19) .
C41 H41 0.9500 .
C42 H42 0.9500 .
C43 C44 1.408(18) .
C43 H43 0.9500 .
C44 C45 1.363(19) .
C44 H44 0.9500 .
C45 C46 1.40(2) .
C45 H45 0.9500 .
C46 C47 1.380(19) .
C46 H46 0.9500 .
C47 C48 1.493(17) .
C48 C49 1.376(18) .
C49 C50 1.37(2) .
C49 H49 0.9500 .
C50 C51 1.41(2) .
C50 H50 0.9500 .
C51 C52 1.38(2) .
C51 H51 0.9500 .
C52 H52 0.9500 .
C53 C54 1.374(17) .
C53 H53 0.9500 .
C54 C55 1.364(18) .
C54 H54 0.9500 .
C55 C56 1.40(2) .
C55 H55 0.9500 .
C56 C57 1.360(17) .
C56 H56 0.9500 .
C57 C58 1.502(19) .
C58 C59 1.375(18) .
C59 C60 1.38(2) .
C59 H59 0.9500 .
C60 C61 1.38(2) .
C60 H60 0.9500 .
C61 C62 1.366(19) .
C61 H61 0.9500 .
C62 H62 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
O7 H7 O30 0.98 2.40 3.325(17) 157.3 .
O12A H12 O23 1.07 2.30 3.31(4) 157.3 .
O12A H12 O32 1.07 2.34 3.13(3) 129.4 .
O20 H20 O31 0.91 1.91 2.62(2) 133.0 .
O21 H21A O11B 0.93 2.65 3.48(4) 148.9 3_667
O22 H22A O19 0.92 2.29 3.15(2) 155.8 3_666
O22 H22B O26 0.88 2.17 2.84(2) 132.8 3_666
