#------------------------------------------------------------------------------
#$Date: 2017-06-27 05:01:32 +0300 (Tue, 27 Jun 2017) $
#$Revision: 198154 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/34/7043436.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_7043436
loop_
_publ_author_name
'Camp, Clément'
'Toniolo, Davide'
'Andrez, Julie'
'Pécaut, Jacques'
'Mazzanti, Marinella'
_publ_section_title
;
 A versatile route to homo- and hetero-bimetallic 5f--5f and 3d--5f
 complexes supported by a redox active ligand framework
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01993A
_journal_year                    2017
_chemical_formula_sum            'C54 H56 N4 Ni O7.5 U'
_chemical_formula_weight         1177.77
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-03-20 deposited with the CCDC.
2017-06-08 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 96.858(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.2314(8)
_cell_length_b                   12.9229(3)
_cell_length_c                   27.1920(7)
_cell_measurement_reflns_used    5233
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.4928
_cell_measurement_theta_min      3.3009
_cell_volume                     9151.7(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 15.9653
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   76.00  102.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       25.4051  179.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
  2 omega -103.00  -34.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.1239 -179.0000  150.0000 69

#__ type_ start__ end____ width___ exp.time_
  3 omega  -97.00   14.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.1239  -19.0000   30.0000 111

#__ type_ start__ end____ width___ exp.time_
  4 omega  -97.00  -43.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.1239  -77.0000  -60.0000 54

;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_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  0.0485
_diffrn_reflns_av_sigmaI/netI    0.0835
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            28607
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         3.31
_exptl_absorpt_coefficient_mu    4.008
_exptl_absorpt_correction_T_max  0.7478
_exptl_absorpt_correction_T_min  0.5439
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'long block'
_exptl_crystal_F_000             4704
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.114
_refine_diff_density_min         -1.166
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     618
_refine_ls_number_reflns         13862
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0247P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0741
_refine_ls_wR_factor_ref         0.0846
_reflns_number_gt                9591
_reflns_number_total             13862
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt01993a2.cif
_cod_data_source_block           ja065
_cod_original_cell_volume        9151.8(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C54 H56 N4 Ni O7.50 U'
_cod_database_code               7043436
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.753207(6) 0.432237(12) 0.620144(6) 0.01798(4) Uani 1 1 d . . .
Ni1 Ni 0.65212(2) 0.55902(4) 0.591766(19) 0.02030(12) Uani 1 1 d . . .
O1 O 0.83059(11) 0.4204(3) 0.59698(10) 0.0266(7) Uani 1 1 d . . .
O2 O 0.73595(11) 0.2684(2) 0.62425(11) 0.0238(7) Uani 1 1 d . . .
N1 N 0.74625(14) 0.3907(3) 0.52552(13) 0.0189(7) Uani 1 1 d . . .
N2 N 0.66301(13) 0.4131(2) 0.58268(12) 0.0184(7) Uani 1 1 d . . .
C1 C 0.85921(16) 0.4243(3) 0.56031(15) 0.0213(9) Uani 1 1 d . . .
C2 C 0.91243(17) 0.4404(4) 0.56981(18) 0.0301(10) Uani 1 1 d . . .
H2 H 0.9280 0.4483 0.6030 0.036 Uiso 1 1 calc R . .
C3 C 0.94237(19) 0.4449(4) 0.53150(19) 0.0353(12) Uani 1 1 d . . .
H3 H 0.9784 0.4548 0.5386 0.042 Uiso 1 1 calc R . .
C4 C 0.92042(19) 0.4351(4) 0.48266(18) 0.0356(11) Uani 1 1 d . . .
H4 H 0.9410 0.4389 0.4562 0.043 Uiso 1 1 calc R . .
C5 C 0.86801(19) 0.4195(4) 0.47330(18) 0.0313(11) Uani 1 1 d . . .
H5 H 0.8530 0.4121 0.4399 0.038 Uiso 1 1 calc R . .
C6 C 0.83642(17) 0.4143(3) 0.51096(16) 0.0219(9) Uani 1 1 d . . .
C7 C 0.78235(18) 0.3975(3) 0.49723(16) 0.0227(9) Uani 1 1 d . . .
H7 H 0.7718 0.3905 0.4627 0.027 Uiso 1 1 calc R . .
C8 C 0.69426(17) 0.3746(3) 0.50189(16) 0.0200(9) Uani 1 1 d . . .
C9 C 0.68393(18) 0.3433(3) 0.45220(16) 0.0236(10) Uani 1 1 d . . .
H9 H 0.7115 0.3267 0.4339 0.028 Uiso 1 1 calc R . .
C10 C 0.63404(19) 0.3366(3) 0.42975(17) 0.0287(11) Uani 1 1 d . . .
H10 H 0.6274 0.3144 0.3963 0.034 Uiso 1 1 calc R . .
C11 C 0.59409(19) 0.3619(4) 0.45569(17) 0.0300(11) Uani 1 1 d . . .
H11 H 0.5599 0.3602 0.4397 0.036 Uiso 1 1 calc R . .
C12 C 0.60347(18) 0.3899(3) 0.50505(17) 0.0256(10) Uani 1 1 d . . .
H12 H 0.5755 0.4077 0.5226 0.031 Uiso 1 1 calc R . .
C13 C 0.65378(17) 0.3926(3) 0.52979(15) 0.0205(9) Uani 1 1 d . . .
C14 C 0.62604(17) 0.3530(3) 0.60988(16) 0.0217(9) Uani 1 1 d . . .
H14 H 0.5980 0.3334 0.5833 0.026 Uiso 1 1 calc R . .
C15 C 0.64523(17) 0.2494(3) 0.63173(15) 0.0215(9) Uani 1 1 d . . .
C16 C 0.6076(2) 0.1818(4) 0.64475(17) 0.0304(11) Uani 1 1 d . . .
H16 H 0.5731 0.2056 0.6418 0.036 Uiso 1 1 calc R . .
C17 C 0.6178(2) 0.0809(4) 0.66199(18) 0.0355(12) Uani 1 1 d . . .
H17 H 0.5911 0.0376 0.6710 0.043 Uiso 1 1 calc R . .
C18 C 0.6682(2) 0.0465(4) 0.66549(19) 0.0389(13) Uani 1 1 d . . .
H18 H 0.6763 -0.0217 0.6769 0.047 Uiso 1 1 calc R . .
C19 C 0.7063(2) 0.1098(3) 0.65261(17) 0.0284(11) Uani 1 1 d . . .
H19 H 0.7404 0.0842 0.6548 0.034 Uiso 1 1 calc R . .
C20 C 0.69614(18) 0.2123(3) 0.63608(15) 0.0219(9) Uani 1 1 d . . .
O21 O 0.71736(12) 0.5863(2) 0.57313(11) 0.0225(7) Uani 1 1 d . . .
O22 O 0.70789(11) 0.4608(2) 0.67996(10) 0.0230(7) Uani 1 1 d . . .
N21 N 0.63312(16) 0.6956(3) 0.60073(13) 0.0274(9) Uani 1 1 d . . .
N22 N 0.59412(14) 0.5226(3) 0.61760(13) 0.0247(8) Uani 1 1 d . . .
C21 C 0.73767(19) 0.6801(3) 0.56788(15) 0.0244(10) Uani 1 1 d . . .
C22 C 0.78619(19) 0.6873(4) 0.55191(17) 0.0293(11) Uani 1 1 d . . .
H22 H 0.8034 0.6259 0.5441 0.035 Uiso 1 1 calc R . .
C23 C 0.8096(2) 0.7816(4) 0.54726(18) 0.0356(12) Uani 1 1 d . . .
H23 H 0.8422 0.7846 0.5355 0.043 Uiso 1 1 calc R . .
C24 C 0.7858(2) 0.8723(4) 0.55969(19) 0.0394(14) Uani 1 1 d . . .
H24 H 0.8028 0.9369 0.5581 0.047 Uiso 1 1 calc R . .
C25 C 0.7378(2) 0.8679(3) 0.57419(18) 0.0367(13) Uani 1 1 d . . .
H25 H 0.7211 0.9303 0.5815 0.044 Uiso 1 1 calc R . .
C26 C 0.7124(2) 0.7726(3) 0.57865(16) 0.0290(11) Uani 1 1 d . . .
C27 C 0.6619(2) 0.7760(3) 0.59393(16) 0.0307(11) Uani 1 1 d . . .
H27 H 0.6481 0.8424 0.5996 0.037 Uiso 1 1 calc R . .
C28 C 0.58420(19) 0.7030(4) 0.61892(16) 0.0276(11) Uani 1 1 d . . .
C29 C 0.5575(2) 0.7933(4) 0.62610(18) 0.0375(13) Uani 1 1 d . . .
H29 H 0.5697 0.8581 0.6158 0.045 Uiso 1 1 calc R . .
C30 C 0.5132(2) 0.7879(5) 0.6483(2) 0.0463(16) Uani 1 1 d . . .
H30 H 0.4946 0.8493 0.6534 0.056 Uiso 1 1 calc R . .
C31 C 0.4955(2) 0.6923(5) 0.6634(2) 0.0452(15) Uani 1 1 d . . .
H31 H 0.4653 0.6897 0.6795 0.054 Uiso 1 1 calc R . .
C32 C 0.52108(19) 0.6021(4) 0.65531(18) 0.0340(12) Uani 1 1 d . . .
H32 H 0.5083 0.5379 0.6656 0.041 Uiso 1 1 calc R . .
C33 C 0.56641(18) 0.6046(4) 0.63159(16) 0.0278(10) Uani 1 1 d . . .
C34 C 0.59886(17) 0.4235(3) 0.64483(16) 0.0239(9) Uani 1 1 d . . .
H34 H 0.5633 0.3958 0.6452 0.029 Uiso 1 1 calc R . .
C35 C 0.62133(16) 0.4391(3) 0.69868(15) 0.0209(8) Uani 1 1 d . . .
C36 C 0.58849(18) 0.4373(4) 0.73501(17) 0.0314(10) Uani 1 1 d . . .
H36 H 0.5537 0.4182 0.7260 0.038 Uiso 1 1 calc R . .
C37 C 0.6047(2) 0.4625(4) 0.78417(18) 0.0340(12) Uani 1 1 d . . .
H37 H 0.5812 0.4618 0.8082 0.041 Uiso 1 1 calc R . .
C38 C 0.6552(2) 0.4885(4) 0.79739(18) 0.0358(12) Uani 1 1 d . . .
H38 H 0.6668 0.5066 0.8307 0.043 Uiso 1 1 calc R . .
C39 C 0.68933(18) 0.4884(3) 0.76223(16) 0.0266(10) Uani 1 1 d . . .
H39 H 0.7242 0.5061 0.7719 0.032 Uiso 1 1 calc R . .
C40 C 0.67331(18) 0.4626(3) 0.71267(16) 0.0225(9) Uani 1 1 d . . .
O41 O 0.80173(13) 0.5855(2) 0.66056(12) 0.0342(8) Uani 1 1 d . . .
C41 C 0.7817(2) 0.6552(4) 0.6949(2) 0.0464(15) Uani 1 1 d . . .
H41A H 0.7660 0.6164 0.7206 0.056 Uiso 1 1 calc R . .
H41B H 0.7556 0.7018 0.6775 0.056 Uiso 1 1 calc R . .
C42 C 0.8275(3) 0.7154(6) 0.7175(3) 0.094(3) Uani 1 1 d . . .
H42A H 0.8175 0.7865 0.7259 0.112 Uiso 1 1 calc R . .
H42B H 0.8438 0.6811 0.7480 0.112 Uiso 1 1 calc R . .
C43 C 0.8627(3) 0.7174(6) 0.6794(3) 0.075(2) Uani 1 1 d . . .
H43A H 0.8986 0.7288 0.6941 0.090 Uiso 1 1 calc R . .
H43B H 0.8529 0.7714 0.6543 0.090 Uiso 1 1 calc R . .
C44 C 0.8554(2) 0.6118(4) 0.6581(3) 0.0527(17) Uani 1 1 d . . .
H44A H 0.8632 0.6110 0.6233 0.063 Uiso 1 1 calc R . .
H44B H 0.8783 0.5617 0.6774 0.063 Uiso 1 1 calc R . .
O42 O 0.81428(13) 0.3605(3) 0.69717(12) 0.0324(8) Uani 1 1 d U . .
C45 C 0.8676(2) 0.3438(6) 0.7027(3) 0.079(2) Uani 1 1 d U . .
H45A H 0.8856 0.4097 0.7118 0.094 Uiso 1 1 calc R . .
H45B H 0.8781 0.3203 0.6707 0.094 Uiso 1 1 calc R . .
C46 C 0.8826(2) 0.2672(5) 0.7404(2) 0.0557(16) Uani 1 1 d U . .
H46A H 0.9144 0.2882 0.7612 0.067 Uiso 1 1 calc R . .
H46B H 0.8881 0.1989 0.7253 0.067 Uiso 1 1 calc R . .
C47 C 0.8386(2) 0.2638(4) 0.76980(19) 0.0417(13) Uani 1 1 d U . .
H47A H 0.8439 0.3117 0.7983 0.050 Uiso 1 1 calc R . .
H47B H 0.8334 0.1929 0.7822 0.050 Uiso 1 1 calc R . .
C48 C 0.7934(2) 0.2973(5) 0.7335(2) 0.0483(14) Uani 1 1 d U . .
H48A H 0.7755 0.2363 0.7176 0.058 Uiso 1 1 calc R . .
H48B H 0.7687 0.3375 0.7507 0.058 Uiso 1 1 calc R . .
O43 O 0.98606(17) 0.8057(3) 0.59681(15) 0.0577(12) Uani 1 1 d . . .
C49 C 0.9645(3) 0.8915(4) 0.5689(2) 0.0520(17) Uani 1 1 d . . .
H49A H 0.9890 0.9500 0.5713 0.062 Uiso 1 1 calc R . .
H49B H 0.9326 0.9145 0.5818 0.062 Uiso 1 1 calc R . .
C50 C 0.9529(2) 0.8563(4) 0.5157(2) 0.0452(15) Uani 1 1 d . . .
H50A H 0.9773 0.8870 0.4948 0.054 Uiso 1 1 calc R . .
H50B H 0.9175 0.8750 0.5019 0.054 Uiso 1 1 calc R . .
C51 C 0.9594(3) 0.7401(5) 0.5194(2) 0.0602(19) Uani 1 1 d . . .
H51A H 0.9293 0.7043 0.5016 0.072 Uiso 1 1 calc R . .
H51B H 0.9907 0.7179 0.5052 0.072 Uiso 1 1 calc R . .
C52 C 0.9639(3) 0.7173(4) 0.5732(2) 0.0537(17) Uani 1 1 d . . .
H52A H 0.9297 0.7037 0.5837 0.064 Uiso 1 1 calc R . .
H52B H 0.9860 0.6560 0.5812 0.064 Uiso 1 1 calc R . .
O44 O 0.4952(7) 0.081(2) 0.7028(6) 0.068(5) Uani 0.50 1 d P A 1
C53 C 0.5000 0.0099(12) 0.7500 0.119(5) Uani 1 2 d S . .
H53A H 0.5307 -0.0349 0.7506 0.143 Uiso 0.50 1 calc PR A 1
H53B H 0.4693 -0.0349 0.7494 0.143 Uiso 0.50 1 calc PR A 1
C54 C 0.4852(15) 0.062(4) 0.7115(13) 0.104(13) Uani 0.50 1 d P A 2
H54A H 0.4473 0.0620 0.7046 0.125 Uiso 0.50 1 calc PR A 2
H54B H 0.5000 0.0345 0.6824 0.125 Uiso 0.50 1 calc PR A 2
C55 C 0.5067(3) 0.1797(7) 0.7250(3) 0.084(2) Uani 1 1 d . . .
H55A H 0.4871 0.2342 0.7054 0.100 Uiso 1 1 calc R A 1
H55B H 0.5437 0.1947 0.7254 0.100 Uiso 1 1 calc R A 1
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
O22 U1 O2 89.49(11) . .
O22 U1 O1 146.85(11) . .
O2 U1 O1 98.76(12) . .
O22 U1 N2 75.03(11) . .
O2 U1 N2 74.26(11) . .
O1 U1 N2 138.11(11) . .
O22 U1 O21 92.40(10) . .
O2 U1 O21 137.60(10) . .
O1 U1 O21 102.31(11) . .
N2 U1 O21 65.45(10) . .
O22 U1 O41 80.36(11) . .
O2 U1 O41 146.85(11) . .
O1 U1 O41 75.25(11) . .
N2 U1 O41 131.54(11) . .
O21 U1 O41 74.74(10) . .
O22 U1 N1 142.87(11) . .
O2 U1 N1 81.95(11) . .
O1 U1 N1 70.27(11) . .
N2 U1 N1 67.87(11) . .
O21 U1 N1 71.40(10) . .
O41 U1 N1 124.06(11) . .
O22 U1 O42 78.43(11) . .
O2 U1 O42 74.21(10) . .
O1 U1 O42 73.18(11) . .
N2 U1 O42 138.52(11) . .
O21 U1 O42 147.35(10) . .
O41 U1 O42 72.86(10) . .
N1 U1 O42 132.18(11) . .
O22 U1 Ni1 64.54(8) . .
O2 U1 Ni1 110.31(8) . .
O1 U1 Ni1 138.39(8) . .
N2 U1 Ni1 37.95(7) . .
O21 U1 Ni1 36.75(7) . .
O41 U1 Ni1 93.71(8) . .
N1 U1 Ni1 84.69(8) . .
O42 U1 Ni1 142.37(8) . .
N22 Ni1 N21 86.86(18) . .
N22 Ni1 O21 171.46(14) . .
N21 Ni1 O21 97.14(16) . .
N22 Ni1 N2 86.54(16) . .
N21 Ni1 N2 172.90(17) . .
O21 Ni1 N2 89.75(14) . .
N22 Ni1 U1 119.57(12) . .
N21 Ni1 U1 134.16(12) . .
O21 Ni1 U1 52.59(8) . .
N2 Ni1 U1 52.13(10) . .
C1 O1 U1 147.3(3) . .
C20 O2 U1 135.4(3) . .
C7 N1 C8 117.6(3) . .
C7 N1 U1 127.0(3) . .
C8 N1 U1 114.6(3) . .
C13 N2 C14 110.6(3) . .
C13 N2 Ni1 107.2(2) . .
C14 N2 Ni1 109.2(3) . .
C13 N2 U1 117.6(3) . .
C14 N2 U1 119.4(2) . .
Ni1 N2 U1 89.91(13) . .
O1 C1 C2 120.6(4) . .
O1 C1 C6 120.1(4) . .
C2 C1 C6 119.2(4) . .
C3 C2 C1 120.7(4) . .
C2 C3 C4 120.7(4) . .
C5 C4 C3 118.6(5) . .
C4 C5 C6 122.5(4) . .
C5 C6 C1 118.3(4) . .
C5 C6 C7 118.1(4) . .
C1 C6 C7 123.7(4) . .
N1 C7 C6 128.7(4) . .
C13 C8 C9 119.9(4) . .
C13 C8 N1 118.1(4) . .
C9 C8 N1 122.0(4) . .
C10 C9 C8 120.5(4) . .
C11 C10 C9 120.0(4) . .
C10 C11 C12 120.2(4) . .
C11 C12 C13 121.2(4) . .
C8 C13 C12 117.8(4) . .
C8 C13 N2 121.3(4) . .
C12 C13 N2 120.8(4) . .
N2 C14 C15 116.3(4) . .
N2 C14 C34 111.6(3) . .
C15 C14 C34 115.6(4) . .
C16 C15 C20 117.3(4) . .
C16 C15 C14 115.9(4) . .
C20 C15 C14 126.6(4) . .
C15 C16 C17 123.7(5) . .
C18 C17 C16 117.6(5) . .
C19 C18 C17 120.7(4) . .
C18 C19 C20 121.7(5) . .
O2 C20 C15 123.5(4) . .
O2 C20 C19 117.4(4) . .
C15 C20 C19 119.1(4) . .
C21 O21 Ni1 125.9(3) . .
C21 O21 U1 130.4(3) . .
Ni1 O21 U1 90.66(11) . .
C40 O22 U1 167.8(3) . .
C27 N21 C28 123.4(4) . .
C27 N21 Ni1 124.5(3) . .
C28 N21 Ni1 112.0(3) . .
C33 N22 C34 123.3(4) . .
C33 N22 Ni1 114.0(3) . .
C34 N22 Ni1 113.3(3) . .
O21 C21 C22 118.9(4) . .
O21 C21 C26 122.7(4) . .
C22 C21 C26 118.4(4) . .
C23 C22 C21 121.3(5) . .
C22 C23 C24 120.5(5) . .
C25 C24 C23 119.4(5) . .
C24 C25 C26 121.5(5) . .
C25 C26 C21 118.7(5) . .
C25 C26 C27 117.3(4) . .
C21 C26 C27 123.9(4) . .
N21 C27 C26 125.7(4) . .
C29 C28 C33 122.4(5) . .
C29 C28 N21 126.4(5) . .
C33 C28 N21 111.1(4) . .
C30 C29 C28 119.2(5) . .
C29 C30 C31 120.2(5) . .
C32 C31 C30 120.9(5) . .
C31 C32 C33 120.4(5) . .
N22 C33 C28 115.4(4) . .
N22 C33 C32 127.8(5) . .
C28 C33 C32 116.8(5) . .
N22 C34 C35 111.5(4) . .
N22 C34 C14 102.7(3) . .
C35 C34 C14 120.9(4) . .
C36 C35 C40 118.4(4) . .
C36 C35 C34 118.7(4) . .
C40 C35 C34 122.7(4) . .
C35 C36 C37 122.4(4) . .
C38 C37 C36 118.9(5) . .
C37 C38 C39 120.1(4) . .
C38 C39 C40 121.3(5) . .
O22 C40 C39 119.4(4) . .
O22 C40 C35 121.8(4) . .
C39 C40 C35 118.8(4) . .
C41 O41 C44 108.2(4) . .
C41 O41 U1 124.6(3) . .
C44 O41 U1 126.9(3) . .
O41 C41 C42 104.7(5) . .
C43 C42 C41 105.1(5) . .
C42 C43 C44 101.4(6) . .
O41 C44 C43 106.0(5) . .
C45 O42 C48 107.1(4) . .
C45 O42 U1 129.7(3) . .
C48 O42 U1 119.9(3) . .
O42 C45 C46 111.3(6) . .
C45 C46 C47 103.9(5) . .
C46 C47 C48 103.9(4) . .
O42 C48 C47 106.1(4) . .
C52 O43 C49 105.9(4) . .
O43 C49 C50 107.3(5) . .
C49 C50 C51 103.1(5) . .
C52 C51 C50 104.9(5) . .
O43 C52 C51 105.6(5) . .
C55 O44 C53 100.7(11) . .
C54 C53 C54 115(5) 2_656 .
C54 C53 O44 110.3(19) 2_656 .
C54 C53 O44 13(2) . .
C54 C53 O44 13(2) 2_656 2_656
C54 C53 O44 110.3(19) . 2_656
O44 C53 O44 108(2) . 2_656
C53 C54 C55 104(3) . .
O44 C55 C55 109.6(9) . 2_656
O44 C55 C54 14.6(16) . .
C55 C55 C54 95.4(12) 2_656 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O22 2.158(3) .
U1 O2 2.171(3) .
U1 O1 2.201(3) .
U1 N2 2.474(3) .
U1 O21 2.489(3) .
U1 O41 2.533(3) .
U1 N1 2.613(3) .
U1 O42 2.648(3) .
U1 Ni1 3.1340(6) .
Ni1 N22 1.813(4) .
Ni1 N21 1.858(4) .
Ni1 O21 1.875(3) .
Ni1 N2 1.928(3) .
O1 C1 1.319(5) .
O2 C20 1.342(5) .
N1 C7 1.292(6) .
N1 C8 1.452(5) .
N2 C13 1.454(5) .
N2 C14 1.504(5) .
C1 C2 1.405(6) .
C1 C6 1.408(6) .
C2 C3 1.378(7) .
C3 C4 1.389(7) .
C4 C5 1.383(6) .
C5 C6 1.394(6) .
C6 C7 1.439(6) .
C8 C13 1.396(6) .
C8 C9 1.405(6) .
C9 C10 1.379(6) .
C10 C11 1.371(7) .
C11 C12 1.384(6) .
C12 C13 1.408(6) .
C14 C15 1.526(6) .
C14 C34 1.550(6) .
C15 C16 1.395(6) .
C15 C20 1.410(6) .
C16 C17 1.401(6) .
C17 C18 1.387(7) .
C18 C19 1.370(7) .
C19 C20 1.413(6) .
O21 C21 1.339(5) .
O22 C40 1.345(5) .
N21 C27 1.310(6) .
N21 C28 1.432(6) .
N22 C33 1.364(6) .
N22 C34 1.477(5) .
C21 C22 1.396(7) .
C21 C26 1.413(6) .
C22 C23 1.377(6) .
C23 C24 1.388(7) .
C24 C25 1.364(8) .
C25 C26 1.412(6) .
C26 C27 1.436(7) .
C28 C29 1.387(6) .
C28 C33 1.412(7) .
C29 C30 1.372(8) .
C30 C31 1.400(8) .
C31 C32 1.377(7) .
C32 C33 1.419(7) .
C34 C35 1.525(6) .
C35 C36 1.386(6) .
C35 C40 1.404(6) .
C36 C37 1.392(6) .
C37 C38 1.373(7) .
C38 C39 1.385(7) .
C39 C40 1.403(6) .
O41 C41 1.441(6) .
O41 C44 1.458(6) .
C41 C42 1.500(8) .
C42 C43 1.466(10) .
C43 C44 1.486(8) .
O42 C45 1.406(7) .
O42 C48 1.440(6) .
C45 C46 1.445(8) .
C46 C47 1.482(8) .
C47 C48 1.511(7) .
O43 C52 1.401(6) .
O43 C49 1.421(6) .
C49 C50 1.512(8) .
C50 C51 1.513(7) .
C51 C52 1.482(8) .
O44 C55 1.42(3) .
O44 C53 1.57(3) .
C53 C54 1.27(4) 2_656
C53 C54 1.27(4) .
C53 O44 1.57(3) 2_656
C54 C55 1.64(4) .
C55 C55 1.446(14) 2_656
