#------------------------------------------------------------------------------
#$Date: 2017-05-23 04:14:25 +0300 (Tue, 23 May 2017) $
#$Revision: 196888 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/60/1546092.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_1546092
loop_
_publ_author_name
'Cai, Wenting'
'Morales-Martínez, Roser'
'Zhang, Xingxing'
'Najera, Daniel'
'Romero, Elkin'
'Metta Magana, Alejandro Jose'
'Rodriguez-Fortea, Antonio'
'Fortier, Skye'
'Chen, Ning'
'Poblet, Josep M.'
'Echegoyen, Luis'
_publ_section_title
;
 Single Crystal Structures and Theoretical Calculations of Uranium
 Endohedral Metallofullerenes (U@C2n, 2n=74, 82) Show Cage Isomer
 Dependent Oxidation States for U
;
_journal_name_full               'Chem. Sci.'
_journal_paper_doi               10.1039/C7SC01711A
_journal_year                    2017
_chemical_formula_sum            'C128 H53 N4 Ni S2 U'
_chemical_formula_weight         2007.60
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-12-13 deposited with the CCDC.
2017-05-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.3760(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.7846(5)
_cell_length_b                   17.2807(5)
_cell_length_c                   26.6533(7)
_cell_measurement_reflns_used    28272
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      136.643
_cell_measurement_theta_min      6.177
_cell_volume                     7817.6(4)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0840
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            94768
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.394
_diffrn_reflns_theta_min         1.200
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    2.431
_exptl_absorpt_correction_T_max  0.661
_exptl_absorpt_correction_T_min  0.621
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4004
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.882
_refine_diff_density_min         -1.483
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.737
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2045
_refine_ls_number_reflns         14336
_refine_ls_number_restraints     15663
_refine_ls_restrained_S_all      2.286
_refine_ls_R_factor_all          0.1324
_refine_ls_R_factor_gt           0.0987
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.1000P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2627
_refine_ls_wR_factor_ref         0.2849
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9344
_reflns_number_total             14336
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7sc01711a2.cif
_cod_data_source_block           6666
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               1546092
_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           2013-2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C1B C 0.0953(5) -0.0760(5) 0.1172(4) 0.068(2) Uani 1 1 d . . . A 5
H1B H 0.0688 -0.1230 0.1104 0.081 Uiso 1 1 calc R U . A 5
C2B C 0.0563(5) -0.0051(6) 0.0976(4) 0.076(2) Uani 1 1 d . . . A 5
H2B H 0.0050 -0.0064 0.0751 0.092 Uiso 1 1 calc R U . A 5
C3B C 0.0943(5) 0.0670(5) 0.1116(4) 0.076(3) Uani 1 1 d . . . A 5
H3B H 0.0676 0.1133 0.1013 0.091 Uiso 1 1 calc R U . A 5
C4B C 0.1701(6) 0.0658(5) 0.1403(5) 0.090(3) Uani 1 1 d . . . A 5
H4B H 0.1961 0.1127 0.1499 0.108 Uiso 1 1 calc R U . A 5
C5B C 0.2122(5) -0.0034(5) 0.1569(3) 0.073(2) Uani 1 1 d . . . A 5
H5B H 0.2659 -0.0027 0.1746 0.087 Uiso 1 1 calc R U . A 5
C6B C 0.1709(6) -0.0725(5) 0.1457(4) 0.084(3) Uani 1 1 d . . . A 5
H6B H 0.1970 -0.1183 0.1585 0.101 Uiso 1 1 calc R U . A 5
C7B C 0.4444(17) -0.0063(13) 0.4502(9) 0.183(8) Uani 1 1 d . . . B 5
H7B H 0.4081 -0.0081 0.4168 0.219 Uiso 1 1 calc R U . B 5
C8B C 0.5254(14) -0.0059(9) 0.4579(8) 0.141(7) Uani 1 1 d . . . B 5
H8B H 0.5431 -0.0128 0.4287 0.170 Uiso 1 1 calc R U . B 5
C9B C 0.5786(12) 0.0038(11) 0.5040(12) 0.166(8) Uani 1 1 d . . . B 5
H9B H 0.6315 0.0090 0.5060 0.199 Uiso 1 1 calc R U . B 5
Ni1 Ni 0.41140(4) 0.49375(7) 0.45069(3) 0.0566(3) Uani 1 1 d . . . C 2
N2 N 0.4737(2) 0.4129(3) 0.42928(17) 0.0403(12) Uani 1 1 d . . . C 2
N3 N 0.4751(3) 0.5742(3) 0.43062(17) 0.0390(11) Uani 1 1 d . . . C 2
N4 N 0.3465(3) 0.5737(3) 0.46922(18) 0.0408(12) Uani 1 1 d . . . C 2
N1 N 0.3455(2) 0.4118(4) 0.46795(17) 0.0452(13) Uani 1 1 d . . . C 2
C33N C 0.2939(4) 0.6942(5) 0.4824(3) 0.061(2) Uani 1 1 d . . . C 2
C34N C 0.2861(5) 0.7777(6) 0.4837(4) 0.079(3) Uani 1 1 d . . . C 2
H34A H 0.3380 0.8004 0.4979 0.095 Uiso 1 1 calc R U . C 2
H34B H 0.2555 0.7909 0.5071 0.095 Uiso 1 1 calc R U . C 2
C35N C 0.2453(6) 0.8140(6) 0.4279(5) 0.094(3) Uani 1 1 d . . . C 2
H35A H 0.2424 0.8692 0.4311 0.113 Uiso 1 1 calc R U . C 2
H35B H 0.1931 0.7933 0.4141 0.113 Uiso 1 1 calc R U . C 2
H35C H 0.2755 0.8017 0.4046 0.113 Uiso 1 1 calc R U . C 2
C37N C 0.1019(4) 0.6540(8) 0.4680(4) 0.098(4) Uani 1 1 d . . . C 2
H37A H 0.0576 0.6570 0.4815 0.118 Uiso 1 1 calc R U . C 2
H37B H 0.0969 0.6091 0.4461 0.118 Uiso 1 1 calc R U . C 2
H37C H 0.1036 0.6996 0.4478 0.118 Uiso 1 1 calc R U . C 2
C38N C 0.2516(3) 0.4938(5) 0.4949(2) 0.0491(16) Uani 1 1 d . . . C 2
H38N H 0.2081 0.4936 0.5075 0.059 Uiso 1 1 calc R U . C 2
C28N C 0.1765(4) 0.6484(6) 0.5131(3) 0.069(2) Uani 1 1 d . . . C 2
H28A H 0.1725 0.6049 0.5351 0.083 Uiso 1 1 calc R U . C 2
H28B H 0.1823 0.6950 0.5342 0.083 Uiso 1 1 calc R U . C 2
C29N C 0.1742(4) 0.3376(6) 0.5100(3) 0.066(2) Uani 1 1 d . . . C 2
H29A H 0.1799 0.2902 0.5304 0.080 Uiso 1 1 calc R U . C 2
H29B H 0.1705 0.3802 0.5329 0.080 Uiso 1 1 calc R U . C 2
C30N C 0.6034(4) 0.6335(4) 0.3142(3) 0.0535(16) Uani 1 1 d . . . C 2
H30A H 0.6472 0.6380 0.3003 0.064 Uiso 1 1 calc R U . C 2
H30B H 0.5647 0.6720 0.2984 0.064 Uiso 1 1 calc R U . C 2
H30C H 0.5804 0.5830 0.3064 0.064 Uiso 1 1 calc R U . C 2
C31N C 0.4667(5) 0.1810(5) 0.3509(4) 0.083(3) Uani 1 1 d . . . C 2
H31A H 0.4707 0.1258 0.3487 0.099 Uiso 1 1 calc R U . C 2
H31B H 0.4791 0.2047 0.3218 0.099 Uiso 1 1 calc R U . C 2
H31C H 0.4139 0.1946 0.3500 0.099 Uiso 1 1 calc R U . C 2
C32N C 0.2401(5) 0.1752(6) 0.4207(4) 0.083(3) Uani 1 1 d . . . C 2
H32A H 0.2336 0.1201 0.4219 0.099 Uiso 1 1 calc R U . C 2
H32B H 0.2731 0.1871 0.3990 0.099 Uiso 1 1 calc R U . C 2
H32C H 0.1895 0.1991 0.4062 0.099 Uiso 1 1 calc R U . C 2
C1N C 0.3515(3) 0.3334(4) 0.4633(2) 0.0457(15) Uani 1 1 d . . . C 2
C2N C 0.2905(3) 0.2933(5) 0.4790(3) 0.059(2) Uani 1 1 d . . . C 2
C3N C 0.2469(3) 0.3486(5) 0.4923(2) 0.057(2) Uani 1 1 d . . . C 2
C4N C 0.2803(3) 0.4228(5) 0.4857(2) 0.0528(18) Uani 1 1 d . . . C 2
C5N C 0.4077(3) 0.2969(5) 0.4459(3) 0.0543(18) Uani 1 1 d . . . C 2
H5N H 0.4075 0.2431 0.4453 0.065 Uiso 1 1 calc R U . C 2
C6N C 0.2785(4) 0.2060(5) 0.4765(3) 0.072(2) Uani 1 1 d . . . C 2
H6N1 H 0.2458 0.1919 0.4984 0.086 Uiso 1 1 calc R U . C 2
H6N2 H 0.3293 0.1810 0.4909 0.086 Uiso 1 1 calc R U . C 2
C8N C 0.0997(4) 0.3335(7) 0.4656(4) 0.091(3) Uani 1 1 d . . . C 2
H8N1 H 0.0560 0.3257 0.4792 0.109 Uiso 1 1 calc R U . C 2
H8N2 H 0.1026 0.2912 0.4429 0.109 Uiso 1 1 calc R U . C 2
H8N3 H 0.0925 0.3810 0.4461 0.109 Uiso 1 1 calc R U . C 2
C9N C 0.4640(3) 0.3341(4) 0.4295(2) 0.0446(14) Uani 1 1 d . . . C 2
C10N C 0.5205(4) 0.2944(4) 0.4089(3) 0.0543(18) Uani 1 1 d . . . C 2
C11N C 0.5236(5) 0.2090(5) 0.4016(4) 0.075(3) Uani 1 1 d . . . C 2
H11A H 0.5119 0.1833 0.4308 0.090 Uiso 1 1 calc R U . C 2
H11B H 0.5766 0.1946 0.4024 0.090 Uiso 1 1 calc R U . C 2
C12N C 0.5649(3) 0.3508(4) 0.3962(2) 0.0463(15) Uani 1 1 d . . . C 2
C13N C 0.5357(3) 0.4238(4) 0.4089(2) 0.0405(14) Uani 1 1 d . . . C 2
C14N C 0.6303(3) 0.3429(4) 0.3719(2) 0.0484(15) Uani 1 1 d . . . C 2
H14A H 0.6526 0.2914 0.3788 0.058 Uiso 1 1 calc R U . C 2
H14B H 0.6714 0.3799 0.3880 0.058 Uiso 1 1 calc R U . C 2
C15N C 0.6012(4) 0.3568(4) 0.3120(3) 0.0526(16) Uani 1 1 d . . . C 2
H15A H 0.6442 0.3501 0.2976 0.063 Uiso 1 1 calc R U . C 2
H15B H 0.5810 0.4085 0.3051 0.063 Uiso 1 1 calc R U . C 2
H15C H 0.5602 0.3204 0.2960 0.063 Uiso 1 1 calc R U . C 2
C16N C 0.5655(3) 0.4941(4) 0.40061(19) 0.0414(13) Uani 1 1 d . . . C 2
H16N H 0.6087 0.4940 0.3877 0.050 Uiso 1 1 calc R U . C 2
C17N C 0.5366(3) 0.5648(4) 0.4100(2) 0.0375(13) Uani 1 1 d . . . C 2
C18N C 0.5666(3) 0.6371(4) 0.3987(2) 0.0449(15) Uani 1 1 d . . . C 2
C19N C 0.6318(3) 0.6452(4) 0.3732(3) 0.0477(15) Uani 1 1 d . . . C 2
H19A H 0.6548 0.6964 0.3807 0.057 Uiso 1 1 calc R U . C 2
H19B H 0.6727 0.6077 0.3886 0.057 Uiso 1 1 calc R U . C 2
C20N C 0.5237(3) 0.6931(4) 0.4127(3) 0.0499(16) Uani 1 1 d . . . C 2
C21N C 0.5283(4) 0.7790(5) 0.4069(4) 0.071(2) Uani 1 1 d . . . C 2
H21A H 0.5815 0.7927 0.4078 0.085 Uiso 1 1 calc R U . C 2
H21B H 0.5173 0.8038 0.4366 0.085 Uiso 1 1 calc R U . C 2
C22N C 0.4716(5) 0.8103(5) 0.3567(4) 0.083(3) Uani 1 1 d . . . C 2
H22A H 0.4789 0.8651 0.3548 0.100 Uiso 1 1 calc R U . C 2
H22B H 0.4185 0.7998 0.3563 0.100 Uiso 1 1 calc R U . C 2
H22C H 0.4816 0.7857 0.3270 0.100 Uiso 1 1 calc R U . C 2
C23N C 0.4670(3) 0.6510(4) 0.4327(2) 0.0478(16) Uani 1 1 d . . . C 2
C24N C 0.4112(3) 0.6887(5) 0.4505(3) 0.0541(18) Uani 1 1 d . . . C 2
H24N H 0.4123 0.7425 0.4516 0.065 Uiso 1 1 calc R U . C 2
C25N C 0.2812(3) 0.5645(4) 0.4872(2) 0.0467(16) Uani 1 1 d . . . C 2
C26N C 0.3544(3) 0.6515(5) 0.4665(2) 0.0541(19) Uani 1 1 d . . . C 2
C27N C 0.2492(3) 0.6384(5) 0.4951(2) 0.0541(18) Uani 1 1 d . . . C 2
U1 U 0.2476(3) 0.5721(2) 0.24051(14) 0.0516(11) Uani 0.0695 1 d . . P D 3
U6 U 0.2719(6) 0.5409(9) 0.2324(4) 0.0642(16) Uani 0.0286 1 d . . P D 3
U7 U 0.1764(3) 0.5756(3) 0.25760(19) 0.0597(12) Uani 0.1884 1 d . . P D 3
U8 U 0.1253(4) 0.5131(5) 0.26365(16) 0.0877(18) Uani 0.1146 1 d . . P D 3
U9 U 0.2005(8) 0.4139(5) 0.2512(4) 0.028(2) Uani 0.0222 1 d . U P D 3
U10 U 0.2537(3) 0.4245(4) 0.2375(2) 0.0642(16) Uani 0.0457 1 d . . P D 3
U5 U 0.1370(4) 0.4673(5) 0.26558(14) 0.0684(15) Uani 0.0972 1 d . U P D 3
U3 U 0.2790(7) 0.4871(9) 0.2293(5) 0.0642(16) Uani 0.0203 1 d . . P D 3
U2 U 0.1532(2) 0.5576(2) 0.26195(15) 0.0434(8) Uani 0.2165 1 d . U P D 3
U4 U 0.16028(15) 0.42742(17) 0.26126(7) 0.0612(8) Uani 0.1969 1 d . . P D 3
C1 C -0.0536(11) 0.5932(9) 0.1718(6) 0.092(3) Uani 0.606(6) 1 d D U P E 1
C2 C -0.0062(7) 0.6051(8) 0.0935(5) 0.089(3) Uani 0.606(6) 1 d D U P E 1
C3 C 0.1386(8) 0.3861(8) 0.3338(6) 0.084(3) Uani 0.606(6) 1 d D U P E 1
C4 C 0.0410(10) 0.2991(9) 0.1333(6) 0.091(4) Uani 0.606(6) 1 d D U P E 1
C5 C 0.2362(9) 0.3647(8) 0.0947(5) 0.078(3) Uani 0.606(6) 1 d D U P E 1
C6 C 0.4155(9) 0.4898(8) 0.2510(6) 0.076(3) Uani 0.606(6) 1 d D U P E 1
C7 C 0.3981(8) 0.4125(8) 0.2394(5) 0.083(3) Uani 0.606(6) 1 d D U P E 1
C8 C 0.3653(10) 0.3656(9) 0.2688(5) 0.085(3) Uani 0.606(6) 1 d D U P E 1
C9 C -0.0066(7) 0.3580(8) 0.1031(5) 0.085(3) Uani 0.606(6) 1 d D U P E 1
C10 C 0.2374(8) 0.4809(7) 0.3595(6) 0.073(3) Uani 0.606(6) 1 d D U P E 1
C11 C 0.2197(8) 0.4014(8) 0.3465(5) 0.074(3) Uani 0.606(6) 1 d D U P E 1
C12 C 0.2513(11) 0.3104(9) 0.1402(7) 0.080(3) Uani 0.606(6) 1 d . U P E 1
C13 C 0.2312(9) 0.2907(8) 0.2873(5) 0.075(3) Uani 0.606(6) 1 d D U P E 1
C14 C 0.2856(8) 0.4256(8) 0.0963(5) 0.074(3) Uani 0.606(6) 1 d D U P E 1
C15 C -0.0018(8) 0.3346(8) 0.2097(5) 0.086(3) Uani 0.606(6) 1 d D U P E 1
C16 C 0.0267(8) 0.3508(7) 0.2660(5) 0.081(2) Uani 0.606(6) 1 d D U P E 1
C17 C 0.2784(9) 0.6956(9) 0.2794(6) 0.091(4) Uani 0.606(6) 1 d D U P E 1
C18 C 0.2830(8) 0.7083(7) 0.2303(5) 0.089(3) Uani 0.606(6) 1 d D U P E 1
C19 C 0.2083(9) 0.7329(8) 0.1992(5) 0.081(3) Uani 0.606(6) 1 d D U P E 1
C20 C 0.1569(8) 0.7359(7) 0.2291(6) 0.081(3) Uani 0.606(6) 1 d D U P E 1
C21 C 0.2029(10) 0.7095(8) 0.2822(5) 0.083(3) Uani 0.606(6) 1 d D U P E 1
C22 C 0.0973(8) 0.5194(8) 0.3403(6) 0.080(3) Uani 0.606(6) 1 d D U P E 1
C23 C 0.1807(8) 0.5398(8) 0.3589(4) 0.077(3) Uani 0.606(6) 1 d D U P E 1
C24 C 0.0775(9) 0.7150(8) 0.2097(6) 0.085(3) Uani 0.606(6) 1 d D U P E 1
C25 C -0.0214(7) 0.6159(8) 0.2262(5) 0.081(3) Uani 0.606(6) 1 d D U P E 1
C26 C 0.1548(10) 0.3850(10) 0.0650(7) 0.085(3) Uani 0.606(6) 1 d D U P E 1
C27 C 0.0118(9) 0.4213(8) 0.2864(6) 0.081(3) Uani 0.606(6) 1 d D U P E 1
C28 C 0.0466(10) 0.6989(9) 0.1557(7) 0.093(4) Uani 0.606(6) 1 d D U P E 1
C29 C 0.1738(9) 0.7121(9) 0.1436(5) 0.083(3) Uani 0.606(6) 1 d D U P E 1
C30 C 0.0933(9) 0.6996(7) 0.1190(7) 0.081(3) Uani 0.606(6) 1 d D U P E 1
C31 C 0.3065(9) 0.5133(8) 0.3503(7) 0.071(3) Uani 0.606(6) 1 d D U P E 1
C32 C 0.3359(8) 0.3866(8) 0.3101(5) 0.079(3) Uani 0.606(6) 1 d D U P E 1
C33 C 0.3716(8) 0.3917(8) 0.1863(5) 0.085(3) Uani 0.606(6) 1 d D U P E 1
C34 C 0.3197(8) 0.5847(7) 0.1254(6) 0.075(3) Uani 0.606(6) 1 d D U P E 1
C35 C 0.2952(8) 0.5953(8) 0.3425(5) 0.074(3) Uani 0.606(6) 1 d D U P E 1
C36 C 0.3533(9) 0.4457(8) 0.1455(5) 0.075(3) Uani 0.606(6) 1 d D U P E 1
C37 C 0.3691(7) 0.5261(8) 0.1576(5) 0.070(3) Uani 0.606(6) 1 d D U P E 1
C38 C 0.3949(8) 0.5184(8) 0.2963(6) 0.074(3) Uani 0.606(6) 1 d D U P E 1
C39 C 0.4018(6) 0.5474(8) 0.2123(5) 0.075(3) Uani 0.606(6) 1 d D U P E 1
C40 C 0.3312(8) 0.6669(8) 0.2019(5) 0.084(3) Uani 0.606(6) 1 d D U P E 1
C41 C -0.0666(7) 0.4616(9) 0.2000(5) 0.085(3) Uani 0.606(6) 1 d D U P E 1
C42 C 0.1504(9) 0.2837(8) 0.2724(6) 0.085(3) Uani 0.606(6) 1 d D U P E 1
C43 C -0.0755(7) 0.5190(8) 0.1593(5) 0.086(3) Uani 0.606(6) 1 d D U P E 1
C44 C -0.0334(9) 0.4800(9) 0.2546(6) 0.084(3) Uani 0.606(6) 1 d D U P E 1
C45 C 0.3825(9) 0.6161(8) 0.2327(6) 0.083(3) Uani 0.606(6) 1 d D U P E 1
C46 C 0.3793(7) 0.5995(8) 0.2867(5) 0.084(3) Uani 0.606(6) 1 d D U P E 1
C47 C 0.2564(8) 0.5634(7) 0.0814(5) 0.076(3) Uani 0.606(6) 1 d D U P E 1
C48 C 0.1897(8) 0.6184(8) 0.0765(5) 0.078(3) Uani 0.606(6) 1 d D U P E 1
C49 C 0.1862(12) 0.2767(9) 0.1485(7) 0.077(3) Uani 0.606(6) 1 d . U P E 1
C50 C 0.1597(8) 0.4611(9) 0.0481(5) 0.081(3) Uani 0.606(6) 1 d D U P E 1
C51 C 0.0843(9) 0.6534(11) 0.2974(6) 0.089(3) Uani 0.606(6) 1 d D U P E 1
C52 C 0.1934(10) 0.2565(9) 0.2012(6) 0.079(3) Uani 0.606(6) 1 d D U P E 1
C53 C 0.1221(8) 0.2619(7) 0.2189(5) 0.078(3) Uani 0.606(6) 1 d D U P E 1
C54 C -0.0220(7) 0.5162(8) 0.0815(5) 0.091(3) Uani 0.606(6) 1 d D U P E 1
C55 C 0.3209(12) 0.3278(11) 0.1799(6) 0.087(3) Uani 0.606(6) 1 d D U P E 1
C56 C 0.3222(9) 0.3052(8) 0.2327(6) 0.085(3) Uani 0.606(6) 1 d D U P E 1
C57 C 0.0796(9) 0.4431(8) 0.3292(6) 0.083(3) Uani 0.606(6) 1 d D U P E 1
C58 C 0.0512(9) 0.5814(8) 0.3109(5) 0.085(3) Uani 0.606(6) 1 d D U P E 1
C59 C -0.0138(8) 0.5591(8) 0.2663(5) 0.081(3) Uani 0.606(6) 1 d D U P E 1
C60 C 0.2403(8) 0.4911(8) 0.0678(4) 0.070(3) Uani 0.606(6) 1 d D U P E 1
C61 C -0.0642(9) 0.4863(8) 0.1144(6) 0.086(3) Uani 0.606(6) 1 d D U P E 1
C62 C 0.0376(8) 0.6736(8) 0.2421(6) 0.082(3) Uani 0.606(6) 1 d D U P E 1
C63 C 0.2201(9) 0.6733(9) 0.1150(6) 0.087(3) Uani 0.606(6) 1 d D U P E 1
C64 C 0.3550(7) 0.4728(7) 0.3251(5) 0.077(3) Uani 0.606(6) 1 d D U P E 1
C65 C -0.0534(7) 0.4037(8) 0.1263(5) 0.088(3) Uani 0.606(6) 1 d D U P E 1
C66 C 0.2996(8) 0.6526(8) 0.1470(5) 0.082(3) Uani 0.606(6) 1 d D U P E 1
C67 C 0.1645(10) 0.6734(9) 0.3157(6) 0.092(3) Uani 0.606(6) 1 d D U P E 1
C68 C 0.1141(8) 0.5895(8) 0.0622(5) 0.080(3) Uani 0.606(6) 1 d D U P E 1
C69 C -0.0509(11) 0.3917(9) 0.1789(6) 0.090(3) Uani 0.606(6) 1 d D U P E 1
C70 C 0.3271(9) 0.6353(8) 0.3097(6) 0.088(3) Uani 0.606(6) 1 d D U P E 1
C71 C 0.0613(8) 0.6353(8) 0.0817(5) 0.081(3) Uani 0.606(6) 1 d D U P E 1
C72 C 0.0333(8) 0.3878(8) 0.0706(5) 0.083(3) Uani 0.606(6) 1 d D U P E 1
C73 C 0.1105(10) 0.2908(9) 0.1188(7) 0.079(3) Uani 0.606(6) 1 d D U P E 1
C74 C -0.0183(10) 0.6390(9) 0.1373(7) 0.099(4) Uani 0.606(6) 1 d D U P E 1
C75 C 0.0268(7) 0.4758(8) 0.0602(5) 0.081(3) Uani 0.606(6) 1 d D U P E 1
C76 C 0.2608(9) 0.2741(8) 0.2445(6) 0.081(3) Uani 0.606(6) 1 d D U P E 1
C77 C 0.2137(11) 0.6160(9) 0.3455(9) 0.084(3) Uani 0.606(6) 1 d D U P E 1
C78 C 0.2700(9) 0.3560(8) 0.3218(6) 0.081(3) Uani 0.606(6) 1 d D U P E 1
C79 C 0.0989(7) 0.5038(8) 0.0498(5) 0.073(3) Uani 0.606(6) 1 d D U P E 1
C80 C 0.0990(11) 0.3456(10) 0.0747(7) 0.091(4) Uani 0.606(6) 1 d D U P E 1
C81 C 0.1008(8) 0.3275(8) 0.2967(5) 0.081(2) Uani 0.606(6) 1 d D U P E 1
C82 C 0.0460(9) 0.2891(8) 0.1866(5) 0.088(3) Uani 0.606(6) 1 d D U P E 1
C1A C 0.1524(11) 0.7128(11) 0.2722(7) 0.076(4) Uani 0.394(6) 1 d D U P E 4
C2A C 0.1900(12) 0.3847(13) 0.3465(10) 0.094(4) Uani 0.394(6) 1 d D U P E 4
C3A C 0.3509(14) 0.5546(11) 0.1470(7) 0.089(4) Uani 0.394(6) 1 d D U P E 4
C4A C 0.3712(14) 0.4727(11) 0.1594(7) 0.084(4) Uani 0.394(6) 1 d D U P E 4
C5A C 0.3892(15) 0.4867(13) 0.3004(8) 0.095(5) Uani 0.394(6) 1 d D U P E 4
C6A C 0.2955(11) 0.3499(12) 0.1384(7) 0.087(4) Uani 0.394(6) 1 d D U P E 4
C7A C 0.0578(11) 0.4152(13) 0.3149(8) 0.087(4) Uani 0.394(6) 1 d D U P E 4
C8A C 0.0434(15) 0.299(2) 0.1487(8) 0.097(5) Uani 0.394(6) 1 d D U P E 4
C9A C 0.2483(14) 0.3004(18) 0.2959(12) 0.105(5) Uani 0.394(6) 1 d D U P E 4
C10A C 0.2995(14) 0.3026(13) 0.2681(8) 0.103(5) Uani 0.394(6) 1 d D U P E 4
C11A C 0.2558(13) 0.3603(17) 0.3357(10) 0.102(5) Uani 0.394(6) 1 d D U P E 4
C12A C 0.2202(11) 0.3242(14) 0.1117(8) 0.089(4) Uani 0.394(6) 1 d D U P E 4
C13A C 0.1728(13) 0.2802(18) 0.1357(8) 0.094(5) Uani 0.394(6) 1 d D U P E 4
C14A C 0.2344(12) 0.6214(14) 0.0920(8) 0.100(4) Uani 0.394(6) 1 d D U P E 4
C15A C 0.0914(13) 0.300(2) 0.1129(10) 0.097(5) Uani 0.394(6) 1 d D U P E 4
C16A C 0.2144(13) 0.5923(13) 0.3483(14) 0.079(4) Uani 0.394(6) 1 d D U P E 4
C17A C 0.0256(15) 0.6825(15) 0.1359(9) 0.106(5) Uani 0.394(6) 1 d D U P E 4
C18A C 0.1551(14) 0.256(2) 0.2232(8) 0.096(5) Uani 0.394(6) 1 d D U P E 4
C19A C 0.2057(12) 0.261(2) 0.1900(9) 0.093(5) Uani 0.394(6) 1 d D U P E 4
C20A C 0.3004(16) 0.4878(14) 0.3499(11) 0.083(4) Uani 0.394(6) 1 d D U P E 4
C21A C 0.1001(12) 0.4771(11) 0.3437(9) 0.079(3) Uani 0.394(6) 1 d D U P E 4
C22A C 0.1806(11) 0.4580(11) 0.3603(7) 0.079(3) Uani 0.394(6) 1 d D U P E 4
C23A C -0.054(3) 0.4813(12) 0.1074(10) 0.112(5) Uani 0.394(6) 1 d D U P E 4
C24A C 0.1730(13) 0.7162(19) 0.1336(10) 0.108(5) Uani 0.394(6) 1 d D U P E 4
C25A C 0.0120(13) 0.5670(12) 0.2866(8) 0.084(4) Uani 0.394(6) 1 d D U P E 4
C26A C 0.0739(13) 0.2770(17) 0.2012(7) 0.096(5) Uani 0.394(6) 1 d D U P E 4
C27A C 0.2421(13) 0.6784(16) 0.1301(8) 0.107(5) Uani 0.394(6) 1 d D U P E 4
C28A C 0.1366(10) 0.6100(10) 0.3338(6) 0.076(3) Uani 0.394(6) 1 d D U P E 4
C29A C 0.1578(13) 0.5979(15) 0.0632(10) 0.105(5) Uani 0.394(6) 1 d D U P E 4
C30A C 0.2627(15) 0.4744(16) 0.0824(9) 0.097(4) Uani 0.394(6) 1 d D U P E 4
C31A C 0.3778(12) 0.3730(11) 0.2273(7) 0.086(4) Uani 0.394(6) 1 d D U P E 4
C32A C 0.1714(15) 0.3721(14) 0.0712(12) 0.090(4) Uani 0.394(6) 1 d D U P E 4
C33A C 0.1253(12) 0.7282(17) 0.2158(8) 0.093(5) Uani 0.394(6) 1 d D U P E 4
C34A C 0.0875(13) 0.6317(13) 0.0711(10) 0.105(5) Uani 0.394(6) 1 d D U P E 4
C35A C 0.2779(13) 0.2851(14) 0.2159(7) 0.095(4) Uani 0.394(6) 1 d D U P E 4
C36A C 0.2388(13) 0.5108(12) 0.3600(11) 0.077(4) Uani 0.394(6) 1 d D U P E 4
C37A C 0.0885(14) 0.3628(15) 0.0750(14) 0.106(5) Uani 0.394(6) 1 d D U P E 4
C38A C 0.0436(12) 0.7044(13) 0.1887(8) 0.093(4) Uani 0.394(6) 1 d D U P E 4
C39A C -0.0327(16) 0.6188(14) 0.1289(8) 0.110(5) Uani 0.394(6) 1 d D U P E 4
C40A C -0.0008(12) 0.6590(12) 0.2135(7) 0.092(4) Uani 0.394(6) 1 d D U P E 4
C41A C 0.3548(11) 0.6430(12) 0.2743(7) 0.092(4) Uani 0.394(6) 1 d D U P E 4
C42A C 0.4013(12) 0.4490(10) 0.2146(7) 0.084(4) Uani 0.394(6) 1 d D U P E 4
C43A C 0.0961(15) 0.6848(19) 0.1160(14) 0.108(5) Uani 0.394(6) 1 d D U P E 4
C44A C -0.0654(13) 0.5286(11) 0.1959(7) 0.095(4) Uani 0.394(6) 1 d D U P E 4
C45A C 0.2942(13) 0.7005(14) 0.2627(8) 0.096(5) Uani 0.394(6) 1 d D U P E 4
C46A C 0.3288(15) 0.3245(16) 0.1919(7) 0.089(4) Uani 0.394(6) 1 d D U P E 4
C47A C 0.1830(14) 0.731(2) 0.1867(8) 0.106(5) Uani 0.394(6) 1 d D U P E 4
C48A C 0.0392(15) 0.4291(16) 0.0656(13) 0.114(5) Uani 0.394(6) 1 d D U P E 4
C49A C 0.3190(14) 0.4214(11) 0.1216(8) 0.088(4) Uani 0.394(6) 1 d D U P E 4
C50A C 0.2648(13) 0.7181(17) 0.2093(7) 0.106(5) Uani 0.394(6) 1 d D U P E 4
C51A C -0.0183(16) 0.4125(16) 0.0958(8) 0.103(5) Uani 0.394(6) 1 d D U P E 4
C52A C 0.1436(15) 0.5169(12) 0.0493(10) 0.102(4) Uani 0.394(6) 1 d D U P E 4
C53A C 0.0619(15) 0.5012(13) 0.0513(13) 0.113(5) Uani 0.394(6) 1 d D U P E 4
C54A C 0.0300(12) 0.5694(14) 0.0650(9) 0.110(5) Uani 0.394(6) 1 d D U P E 4
C55A C -0.0269(17) 0.5571(14) 0.0946(10) 0.121(5) Uani 0.394(6) 1 d D U P E 4
C56A C 0.408(2) 0.5095(11) 0.2536(8) 0.095(5) Uani 0.394(6) 1 d D U P E 4
C57A C 0.1140(12) 0.3580(12) 0.3211(9) 0.103(4) Uani 0.394(6) 1 d D U P E 4
C58A C 0.1917(16) 0.4464(15) 0.0591(12) 0.103(4) Uani 0.394(6) 1 d D U P E 4
C59A C -0.0190(13) 0.3539(12) 0.1354(8) 0.092(4) Uani 0.394(6) 1 d D U P E 4
C60A C 0.3858(17) 0.5907(12) 0.2430(8) 0.097(5) Uani 0.394(6) 1 d D U P E 4
C61A C 0.2401(12) 0.6949(13) 0.2944(7) 0.077(4) Uani 0.394(6) 1 d D U P E 4
C62A C 0.2689(13) 0.6340(12) 0.3282(7) 0.075(4) Uani 0.394(6) 1 d D U P E 4
C63A C 0.3596(12) 0.6152(11) 0.1865(7) 0.099(4) Uani 0.394(6) 1 d D U P E 4
C64A C 0.3016(13) 0.6772(14) 0.1761(8) 0.104(5) Uani 0.394(6) 1 d D U P E 4
C65A C 0.1053(13) 0.6675(13) 0.2951(8) 0.082(4) Uani 0.394(6) 1 d D U P E 4
C66A C 0.0265(11) 0.6409(11) 0.2670(7) 0.089(4) Uani 0.394(6) 1 d D U P E 4
C67A C 0.2860(14) 0.5563(12) 0.1008(8) 0.093(4) Uani 0.394(6) 1 d D U P E 4
C68A C -0.0314(18) 0.5088(11) 0.2515(8) 0.089(4) Uani 0.394(6) 1 d D U P E 4
C69A C -0.0046(15) 0.4284(13) 0.2676(8) 0.087(4) Uani 0.394(6) 1 d D U P E 4
C70A C 0.1054(13) 0.3037(15) 0.2846(8) 0.104(5) Uani 0.394(6) 1 d D U P E 4
C71A C 0.0439(11) 0.3093(12) 0.2396(7) 0.094(4) Uani 0.394(6) 1 d D U P E 4
C72A C -0.0149(12) 0.3686(11) 0.2286(7) 0.089(4) Uani 0.394(6) 1 d D U P E 4
C73A C 0.1748(13) 0.2715(18) 0.2767(10) 0.105(5) Uani 0.394(6) 1 d D U P E 4
C74A C -0.051(2) 0.3878(14) 0.1726(8) 0.096(5) Uani 0.394(6) 1 d D U P E 4
C75A C -0.049(2) 0.6052(13) 0.1779(8) 0.102(5) Uani 0.394(6) 1 d D U P E 4
C76A C -0.0725(14) 0.4668(11) 0.1565(7) 0.097(4) Uani 0.394(6) 1 d D U P E 4
C77A C 0.3655(13) 0.4139(11) 0.3082(8) 0.102(5) Uani 0.394(6) 1 d D U P E 4
C78A C 0.3122(12) 0.4136(12) 0.3390(7) 0.091(4) Uani 0.394(6) 1 d D U P E 4
C79A C 0.3658(16) 0.3539(14) 0.2766(8) 0.102(5) Uani 0.394(6) 1 d D U P E 4
C80A C 0.3375(13) 0.5966(13) 0.3153(8) 0.091(5) Uani 0.394(6) 1 d D U P E 4
C81A C 0.0772(12) 0.5514(11) 0.3291(8) 0.076(3) Uani 0.394(6) 1 d D U P E 4
C82A C 0.3487(13) 0.5375(12) 0.3276(8) 0.095(5) Uani 0.394(6) 1 d D U P E 4
C1S C 0.2604(6) -0.0066(7) 0.2933(4) 0.051(2) Uiso 0.59 1 d . . P F 8
S1 S 0.277(3) 0.067(2) 0.3064(19) 0.267(19) Uiso 0.31 1 d . . P F 8
S3 S 0.2390(6) 0.0844(4) 0.2851(4) 0.049(2) Uiso 0.28 1 d . . P F 8
S4 S 0.2453(7) -0.0940(6) 0.2830(6) 0.051(3) Uiso 0.19 1 d . . P F 8
S2 S 0.2748(6) -0.0922(5) 0.2985(4) 0.085(3) Uiso 0.4 1 d . . P F 8
C3S C 0.3340(19) -0.067(2) 0.2981(19) 0.030(10) Uiso 0.1 1 d D . P G 9
S8 S 0.2516(11) -0.0972(8) 0.3020(9) 0.027(4) Uiso 0.1 1 d D . P G 9
S5 S 0.3852(18) 0.0063(19) 0.2900(13) 0.096(8) Uiso 0.1 1 d D . P G 9
S12 S 0.376(2) -0.029(2) 0.2910(15) 0.134(11) Uiso 0.13 1 d D . P H 10
S6 S 0.2612(11) 0.0834(8) 0.3060(9) 0.042(4) Uiso 0.13 1 d D . P H 10
C2S C 0.342(3) 0.056(3) 0.297(5) 0.12(3) Uiso 0.13 1 d D . P H 10
S10 S 0.2687(19) -0.0736(18) 0.3276(14) 0.149(9) Uiso 0.18 1 d D . P I 11
C4S C 0.257(7) 0.019(2) 0.329(3) 0.15(3) Uiso 0.18 1 d D . P I 11
S9 S 0.2659(9) 0.0859(6) 0.2895(6) 0.038(3) Uiso 0.18 1 d D . P I 11
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'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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_3
C6B C1B C2B 117.8(8) .
C3B C2B C1B 121.2(8) .
C4B C3B C2B 117.3(8) .
C3B C4B C5B 122.9(8) .
C6B C5B C4B 117.7(8) .
C1B C6B C5B 122.7(8) .
C8B C7B C9B 115(2) 3_656
C9B C8B C7B 124.2(15) .
C8B C9B C7B 120.0(18) 3_656
N4 Ni1 N3 90.1(2) .
N4 Ni1 N2 177.74(18) .
N3 Ni1 N2 90.19(19) .
N4 Ni1 N1 90.6(2) .
N3 Ni1 N1 177.79(19) .
N2 Ni1 N1 89.0(2) .
C9N N2 C13N 104.7(5) .
C9N N2 Ni1 128.3(4) .
C13N N2 Ni1 127.0(5) .
C23N N3 C17N 104.2(5) .
C23N N3 Ni1 127.7(4) .
C17N N3 Ni1 128.1(4) .
C26N N4 C25N 104.0(5) .
C26N N4 Ni1 127.4(4) .
C25N N4 Ni1 128.5(5) .
C1N N1 C4N 105.1(5) .
C1N N1 Ni1 128.3(4) .
C4N N1 Ni1 126.5(5) .
C27N C33N C34N 129.4(6) .
C27N C33N C26N 104.4(7) .
C34N C33N C26N 126.2(7) .
C33N C34N C35N 113.2(6) .
C25N C38N C4N 125.9(5) .
C37N C28N C27N 112.8(6) .
C8N C29N C3N 113.4(6) .
N1 C1N C5N 124.7(6) .
N1 C1N C2N 111.2(6) .
C5N C1N C2N 124.1(7) .
C3N C2N C1N 106.0(7) .
C3N C2N C6N 129.3(6) .
C1N C2N C6N 124.6(7) .
C2N C3N C4N 108.0(5) .
C2N C3N C29N 127.3(8) .
C4N C3N C29N 124.7(8) .
C38N C4N N1 125.0(7) .
C38N C4N C3N 125.4(6) .
N1 C4N C3N 109.6(7) .
C9N C5N C1N 124.7(7) .
C2N C6N C32N 113.7(6) .
C5N C9N N2 124.9(6) .
C5N C9N C10N 123.7(7) .
N2 C9N C10N 111.4(5) .
C12N C10N C9N 105.9(6) .
C12N C10N C11N 129.2(6) .
C9N C10N C11N 124.9(6) .
C10N C11N C31N 113.2(6) .
C10N C12N C13N 107.0(5) .
C10N C12N C14N 128.7(7) .
C13N C12N C14N 124.2(6) .
C16N C13N N2 125.4(6) .
C16N C13N C12N 123.6(5) .
N2 C13N C12N 111.0(6) .
C12N C14N C15N 111.7(5) .
C13N C16N C17N 125.0(4) .
N3 C17N C16N 124.4(5) .
N3 C17N C18N 111.9(5) .
C16N C17N C18N 123.7(5) .
C20N C18N C17N 106.9(5) .
C20N C18N C19N 128.9(6) .
C17N C18N C19N 124.1(6) .
C30N C19N C18N 113.0(5) .
C18N C20N C23N 104.5(6) .
C18N C20N C21N 128.9(6) .
C23N C20N C21N 126.5(6) .
C20N C21N C22N 113.7(6) .
N3 C23N C24N 125.4(6) .
N3 C23N C20N 112.5(5) .
C24N C23N C20N 122.1(7) .
C26N C24N C23N 123.8(7) .
C38N C25N N4 123.5(6) .
C38N C25N C27N 125.6(5) .
N4 C25N C27N 110.9(6) .
N4 C26N C24N 125.5(6) .
N4 C26N C33N 112.7(6) .
C24N C26N C33N 121.8(8) .
C33N C27N C25N 107.9(5) .
C33N C27N C28N 128.0(8) .
C25N C27N C28N 124.0(7) .
U6 U1 U7 136.9(13) .
U6 U1 U3 19.1(14) .
U7 U1 U3 117.8(7) .
U6 U1 U2 127.1(13) .
U7 U1 U2 9.8(3) .
U3 U1 U2 108.1(7) .
U6 U1 U10 41.4(12) .
U7 U1 U10 95.7(3) .
U3 U1 U10 22.3(7) .
U2 U1 U10 85.9(2) .
U6 U1 U8 111.6(13) .
U7 U1 U8 25.3(2) .
U3 U1 U8 92.6(7) .
U2 U1 U8 15.53(18) .
U10 U1 U8 70.5(2) .
U6 U1 U5 95.9(13) .
U7 U1 U5 41.0(2) .
U3 U1 U5 76.8(7) .
U2 U1 U5 31.3(2) .
U10 U1 U5 54.6(3) .
U8 U1 U5 16.10(15) .
U6 U1 U9 64.1(12) .
U7 U1 U9 73.0(3) .
U3 U1 U9 45.0(7) .
U2 U1 U9 63.2(3) .
U10 U1 U9 22.7(3) .
U8 U1 U9 47.9(3) .
U5 U1 U9 31.9(3) .
U6 U1 U4 80.4(12) .
U7 U1 U4 56.6(2) .
U3 U1 U4 61.3(7) .
U2 U1 U4 46.89(16) .
U10 U1 U4 39.05(18) .
U8 U1 U4 31.62(15) .
U5 U1 U4 15.57(16) .
U9 U1 U4 16.4(2) .
U1 U6 U3 146(2) .
U1 U6 U10 124.3(15) .
U3 U6 U10 21.3(12) .
U1 U6 U7 28.7(9) .
U3 U6 U7 117.0(16) .
U10 U6 U7 95.8(6) .
U1 U6 U2 38.7(10) .
U3 U6 U2 107.0(15) .
U10 U6 U2 85.8(6) .
U7 U6 U2 9.99(19) .
U1 U6 U9 101.0(13) .
U3 U6 U9 44.6(13) .
U10 U6 U9 23.4(4) .
U7 U6 U9 72.4(5) .
U2 U6 U9 62.4(4) .
U1 U6 U8 54.8(11) .
U3 U6 U8 91.0(14) .
U10 U6 U8 70.0(5) .
U7 U6 U8 26.0(2) .
U2 U6 U8 16.1(2) .
U9 U6 U8 46.6(4) .
U1 U6 U4 85.3(12) .
U3 U6 U4 60.3(13) .
U10 U6 U4 39.1(3) .
U7 U6 U4 56.7(4) .
U2 U6 U4 46.8(3) .
U9 U6 U4 15.7(2) .
U8 U6 U4 30.9(2) .
U1 U6 U5 69.8(12) .
U3 U6 U5 75.8(14) .
U10 U6 U5 54.7(4) .
U7 U6 U5 41.1(3) .
U2 U6 U5 31.2(3) .
U9 U6 U5 31.3(3) .
U8 U6 U5 15.39(15) .
U4 U6 U5 15.60(16) .
U2 U7 U8 14.6(7) .
U2 U7 U1 143.6(11) .
U8 U7 U1 129.1(5) .
U2 U7 U5 33.2(9) .
U8 U7 U5 19.3(3) .
U1 U7 U5 110.6(4) .
U2 U7 U6 129.2(11) .
U8 U7 U6 114.7(6) .
U1 U7 U6 14.4(4) .
U5 U7 U6 96.2(5) .
U2 U7 U4 48.8(9) .
U8 U7 U4 34.7(3) .
U1 U7 U4 95.0(3) .
U5 U7 U4 15.6(2) .
U6 U7 U4 80.7(5) .
U2 U7 U3 110.8(10) .
U8 U7 U3 96.3(5) .
U1 U7 U3 32.9(4) .
U5 U7 U3 77.7(5) .
U6 U7 U3 18.5(6) .
U4 U7 U3 62.2(4) .
U2 U7 U9 66.3(10) .
U8 U7 U9 52.1(4) .
U1 U7 U9 77.4(4) .
U5 U7 U9 33.2(3) .
U6 U7 U9 63.0(5) .
U4 U7 U9 17.6(3) .
U3 U7 U9 44.6(5) .
U2 U7 U10 87.8(9) .
U8 U7 U10 73.4(3) .
U1 U7 U10 55.9(3) .
U5 U7 U10 54.7(3) .
U6 U7 U10 41.6(5) .
U4 U7 U10 39.11(18) .
U3 U7 U10 23.1(4) .
U9 U7 U10 21.5(3) .
U5 U8 U2 132.8(8) .
U5 U8 U7 124.8(9) .
U2 U8 U7 8.7(4) .
U5 U8 U4 11.2(5) .
U2 U8 U4 122.9(4) .
U7 U8 U4 114.6(5) .
U5 U8 U9 28.6(5) .
U2 U8 U9 105.9(4) .
U7 U8 U9 97.4(5) .
U4 U8 U9 17.5(3) .
U5 U8 U1 100.1(7) .
U2 U8 U1 34.3(2) .
U7 U8 U1 25.6(3) .
U4 U8 U1 89.5(3) .
U9 U8 U1 72.1(4) .
U5 U8 U10 47.3(6) .
U2 U8 U10 87.5(3) .
U7 U8 U10 78.9(4) .
U4 U8 U10 36.2(2) .
U9 U8 U10 18.7(4) .
U1 U8 U10 53.4(2) .
U5 U8 U6 86.9(7) .
U2 U8 U6 47.9(4) .
U7 U8 U6 39.2(4) .
U4 U8 U6 76.0(3) .
U9 U8 U6 58.6(4) .
U1 U8 U6 13.6(2) .
U10 U8 U6 39.9(3) .
U5 U8 U3 69.7(7) .
U2 U8 U3 65.2(4) .
U7 U8 U3 56.6(4) .
U4 U8 U3 58.8(4) .
U9 U8 U3 41.3(5) .
U1 U8 U3 31.0(3) .
U10 U8 U3 22.6(3) .
U6 U8 U3 17.4(4) .
U4 U9 U10 155.0(12) .
U4 U9 U5 19.9(4) .
U10 U9 U5 135.1(9) .
U4 U9 U3 127.1(9) .
U10 U9 U3 27.9(5) .
U5 U9 U3 107.2(6) .
U4 U9 U8 34.0(5) .
U10 U9 U8 121.0(8) .
U5 U9 U8 14.2(2) .
U3 U9 U8 93.2(6) .
U4 U9 U6 108.7(8) .
U10 U9 U6 46.3(6) .
U5 U9 U6 88.8(5) .
U3 U9 U6 18.5(4) .
U8 U9 U6 74.8(4) .
U4 U9 U2 53.1(6) .
U10 U9 U2 101.9(7) .
U5 U9 U2 33.3(2) .
U3 U9 U2 74.0(5) .
U8 U9 U2 19.5(2) .
U6 U9 U2 55.6(3) .
U4 U9 U7 64.1(6) .
U10 U9 U7 90.9(6) .
U5 U9 U7 44.3(3) .
U3 U9 U7 63.1(4) .
U8 U9 U7 30.4(3) .
U6 U9 U7 44.6(3) .
U2 U9 U7 11.00(11) .
U4 U9 U1 93.7(7) .
U10 U9 U1 61.2(6) .
U5 U9 U1 73.9(4) .
U3 U9 U1 33.4(4) .
U8 U9 U1 60.0(3) .
U6 U9 U1 14.9(2) .
U2 U9 U1 40.66(19) .
U7 U9 U1 29.67(18) .
U9 U10 U3 126.5(9) .
U9 U10 U4 10.9(5) .
U3 U10 U4 115.7(7) .
U9 U10 U6 110.3(7) .
U3 U10 U6 16.3(7) .
U4 U10 U6 99.4(4) .
U9 U10 U5 26.5(5) .
U3 U10 U5 100.0(7) .
U4 U10 U5 15.64(11) .
U6 U10 U5 83.8(4) .
U9 U10 U1 96.1(6) .
U3 U10 U1 30.6(7) .
U4 U10 U1 85.2(2) .
U6 U10 U1 14.2(3) .
U5 U10 U1 69.6(2) .
U9 U10 U8 40.2(5) .
U3 U10 U8 86.3(7) .
U4 U10 U8 29.36(18) .
U6 U10 U8 70.2(4) .
U5 U10 U8 13.76(14) .
U1 U10 U8 56.0(2) .
U9 U10 U7 67.6(5) .
U3 U10 U7 59.0(7) .
U4 U10 U7 56.74(17) .
U6 U10 U7 42.7(3) .
U5 U10 U7 41.13(16) .
U1 U10 U7 28.45(16) .
U8 U10 U7 27.63(17) .
U9 U10 U2 57.3(5) .
U3 U10 U2 69.2(7) .
U4 U10 U2 46.44(15) .
U6 U10 U2 52.9(3) .
U5 U10 U2 30.82(14) .
U1 U10 U2 38.76(15) .
U8 U10 U2 17.33(17) .
U7 U10 U2 10.32(8) .
U8 U5 U4 157.8(8) .
U8 U5 U9 137.2(7) .
U4 U5 U9 20.9(6) .
U8 U5 U2 25.2(5) .
U4 U5 U2 134.3(6) .
U9 U5 U2 113.5(5) .
U8 U5 U7 35.9(6) .
U4 U5 U7 123.3(5) .
U9 U5 U7 102.6(5) .
U2 U5 U7 11.0(3) .
U8 U5 U10 119.0(7) .
U4 U5 U10 39.2(4) .
U9 U5 U10 18.4(4) .
U2 U5 U10 95.2(3) .
U7 U5 U10 84.2(3) .
U8 U5 U1 63.8(6) .
U4 U5 U1 95.0(5) .
U9 U5 U1 74.2(4) .
U2 U5 U1 39.4(2) .
U7 U5 U1 28.4(2) .
U10 U5 U1 55.8(2) .
U8 U5 U3 95.4(7) .
U4 U5 U3 62.9(5) .
U9 U5 U3 42.1(5) .
U2 U5 U3 71.5(4) .
U7 U5 U3 60.5(4) .
U10 U5 U3 23.7(3) .
U1 U5 U3 32.2(3) .
U8 U5 U6 77.8(7) .
U4 U5 U6 80.8(5) .
U9 U5 U6 59.9(5) .
U2 U5 U6 53.6(3) .
U7 U5 U6 42.7(3) .
U10 U5 U6 41.6(3) .
U1 U5 U6 14.3(2) .
U3 U5 U6 17.9(3) .
U6 U3 U10 142.4(18) .
U6 U3 U1 15.3(10) .
U10 U3 U1 127.1(12) .
U6 U3 U9 116.9(15) .
U10 U3 U9 25.6(6) .
U1 U3 U9 101.6(8) .
U6 U3 U7 44.6(11) .
U10 U3 U7 97.9(9) .
U1 U3 U7 29.3(3) .
U9 U3 U7 72.4(5) .
U6 U3 U4 102.1(13) .
U10 U3 U4 40.4(6) .
U1 U3 U4 86.8(6) .
U9 U3 U4 14.8(3) .
U7 U3 U4 57.5(3) .
U6 U3 U2 54.9(11) .
U10 U3 U2 87.7(9) .
U1 U3 U2 39.6(4) .
U9 U3 U2 62.1(5) .
U7 U3 U2 10.32(13) .
U4 U3 U2 47.3(3) .
U6 U3 U5 86.3(13) .
U10 U3 U5 56.3(7) .
U1 U3 U5 71.0(6) .
U9 U3 U5 30.7(4) .
U7 U3 U5 41.7(3) .
U4 U3 U5 15.85(15) .
U2 U3 U5 31.4(2) .
U6 U3 U8 71.6(12) .
U10 U3 U8 71.1(8) .
U1 U3 U8 56.4(5) .
U9 U3 U8 45.5(4) .
U7 U3 U8 27.1(2) .
U4 U3 U8 30.7(2) .
U2 U3 U8 16.82(18) .
U5 U3 U8 14.87(14) .
U7 U2 U8 156.7(11) .
U7 U2 U5 135.8(11) .
U8 U2 U5 22.0(3) .
U7 U2 U1 26.6(9) .
U8 U2 U1 130.2(4) .
U5 U2 U1 109.3(4) .
U7 U2 U4 120.6(10) .
U8 U2 U4 37.0(3) .
U5 U2 U4 15.3(3) .
U1 U2 U4 94.0(2) .
U7 U2 U6 40.8(9) .
U8 U2 U6 116.0(5) .
U5 U2 U6 95.2(5) .
U1 U2 U6 14.2(3) .
U4 U2 U6 80.0(4) .
U7 U2 U9 102.6(11) .
U8 U2 U9 54.6(4) .
U5 U2 U9 33.2(3) .
U1 U2 U9 76.1(4) .
U4 U2 U9 18.0(3) .
U6 U2 U9 62.0(5) .
U7 U2 U3 58.9(10) .
U8 U2 U3 98.0(5) .
U5 U2 U3 77.1(5) .
U1 U2 U3 32.3(4) .
U4 U2 U3 61.8(4) .
U6 U2 U3 18.1(5) .
U9 U2 U3 43.9(5) .
U7 U2 U10 81.9(9) .
U8 U2 U10 75.2(3) .
U5 U2 U10 54.0(4) .
U1 U2 U10 55.3(2) .
U4 U2 U10 38.75(18) .
U6 U2 U10 41.2(4) .
U9 U2 U10 20.8(3) .
U3 U2 U10 23.1(4) .
U5 U4 U9 139.3(9) .
U5 U4 U8 11.0(4) .
U9 U4 U8 128.5(8) .
U5 U4 U10 125.1(4) .
U9 U4 U10 14.1(7) .
U8 U4 U10 114.4(3) .
U5 U4 U2 30.4(3) .
U9 U4 U2 108.9(7) .
U8 U4 U2 20.1(3) .
U10 U4 U2 94.8(2) .
U5 U4 U7 41.1(3) .
U9 U4 U7 98.3(8) .
U8 U4 U7 30.8(3) .
U10 U4 U7 84.2(2) .
U2 U4 U7 10.68(15) .
U5 U4 U3 101.2(5) .
U9 U4 U3 38.0(8) .
U8 U4 U3 90.5(4) .
U10 U4 U3 23.9(3) .
U2 U4 U3 70.9(3) .
U7 U4 U3 60.3(3) .
U5 U4 U6 83.6(4) .
U9 U4 U6 55.7(8) .
U8 U4 U6 73.0(3) .
U10 U4 U6 41.5(3) .
U2 U4 U6 53.3(2) .
U7 U4 U6 42.6(2) .
U3 U4 U6 17.6(3) .
U5 U4 U1 69.5(4) .
U9 U4 U1 69.9(7) .
U8 U4 U1 58.9(3) .
U10 U4 U1 55.8(2) .
U2 U4 U1 39.06(13) .
U7 U4 U1 28.39(16) .
U3 U4 U1 31.9(3) .
U6 U4 U1 14.26(18) .
C43 C1 C25 120.2(13) .
C43 C1 C74 119.8(13) .
C25 C1 C74 111.2(14) .
C74 C2 C71 112.7(11) .
C74 C2 C54 121.5(11) .
C71 C2 C54 114.9(11) .
C11 C3 C57 124.8(12) .
C11 C3 C81 122.4(12) .
C57 C3 C81 104.5(10) .
C82 C4 C73 117.9(14) .
C82 C4 C9 120.8(13) .
C73 C4 C9 110.0(12) .
C14 C5 C26 110.8(12) .
C14 C5 C12 120.0(14) .
C26 C5 C12 119.9(14) .
C7 C6 C39 122.8(12) .
C7 C6 C38 114.9(11) .
C39 C6 C38 109.8(10) .
C8 C7 C6 123.1(12) .
C8 C7 C33 110.6(11) .
C6 C7 C33 117.4(12) .
C7 C8 C32 128.2(13) .
C7 C8 C56 105.9(11) .
C32 C8 C56 117.0(14) .
C72 C9 C4 107.2(11) .
C72 C9 C65 123.3(12) .
C4 C9 C65 118.8(12) .
C11 C10 C23 125.3(11) .
C11 C10 C31 118.1(11) .
C23 C10 C31 110.9(10) .
C3 C11 C10 112.0(11) .
C3 C11 C78 120.3(11) .
C10 C11 C78 119.9(11) .
C49 C12 C55 124.5(17) .
C49 C12 C5 116.2(16) .
C55 C12 C5 112.6(16) .
C42 C13 C76 110.8(11) .
C42 C13 C78 119.6(12) .
C76 C13 C78 115.8(13) .
C5 C14 C60 109.3(11) .
C5 C14 C36 122.5(13) .
C60 C14 C36 116.1(10) .
C69 C15 C82 118.8(12) .
C69 C15 C16 115.5(13) .
C82 C15 C16 118.7(12) .
C81 C16 C27 106.4(11) .
C81 C16 C15 121.9(12) .
C27 C16 C15 121.3(12) .
C18 C17 C21 111.4(12) .
C18 C17 C70 117.4(13) .
C21 C17 C70 121.6(15) .
C17 C18 C19 107.3(11) .
C17 C18 C40 128.7(12) .
C19 C18 C40 115.7(11) .
C20 C19 C18 110.1(10) .
C20 C19 C29 116.3(13) .
C18 C19 C29 123.8(12) .
C19 C20 C24 123.0(13) .
C19 C20 C21 105.6(11) .
C24 C20 C21 118.9(12) .
C17 C21 C67 127.8(15) .
C17 C21 C20 105.5(11) .
C67 C21 C20 120.3(12) .
C57 C22 C58 123.1(12) .
C57 C22 C23 116.8(12) .
C58 C22 C23 111.3(13) .
C10 C23 C22 118.3(11) .
C10 C23 C77 107.3(10) .
C22 C23 C77 123.4(13) .
C20 C24 C28 118.2(15) .
C20 C24 C62 121.5(13) .
C28 C24 C62 113.6(15) .
C62 C25 C59 111.4(11) .
C62 C25 C1 121.8(13) .
C59 C25 C1 119.0(12) .
C80 C26 C50 133.2(19) .
C80 C26 C5 117.2(15) .
C50 C26 C5 104.6(11) .
C16 C27 C44 122.5(13) .
C16 C27 C57 109.0(11) .
C44 C27 C57 118.7(12) .
C24 C28 C30 123.9(15) .
C24 C28 C74 119.4(15) .
C30 C28 C74 108.6(12) .
C30 C29 C63 110.3(11) .
C30 C29 C19 124.7(14) .
C63 C29 C19 121.0(12) .
C29 C30 C28 113.2(15) .
C29 C30 C71 124.1(11) .
C28 C30 C71 105.2(11) .
C64 C31 C35 119.5(11) .
C64 C31 C10 123.9(11) .
C35 C31 C10 108.6(11) .
C8 C32 C78 127.6(13) .
C8 C32 C64 110.2(11) .
C78 C32 C64 115.9(11) .
C36 C33 C7 123.0(12) .
C36 C33 C55 116.1(14) .
C7 C33 C55 109.6(12) .
C66 C34 C47 108.8(11) .
C66 C34 C37 121.9(13) .
C47 C34 C37 120.3(11) .
C70 C35 C31 121.7(12) .
C70 C35 C77 120.0(14) .
C31 C35 C77 108.6(10) .
C33 C36 C37 119.2(12) .
C33 C36 C14 117.1(13) .
C37 C36 C14 117.6(11) .
C36 C37 C34 120.1(11) .
C36 C37 C39 117.8(11) .
C34 C37 C39 114.3(12) .
C64 C38 C46 122.2(11) .
C64 C38 C6 123.3(11) .
C46 C38 C6 105.6(10) .
C45 C39 C6 109.1(11) .
C45 C39 C37 122.6(12) .
C6 C39 C37 119.4(11) .
C45 C40 C66 119.8(13) .
C45 C40 C18 113.1(12) .
C66 C40 C18 119.7(12) .
C69 C41 C44 122.0(14) .
C69 C41 C43 106.4(11) .
C44 C41 C43 122.0(12) .
C13 C42 C53 109.9(11) .
C13 C42 C81 123.1(11) .
C53 C42 C81 120.5(12) .
C1 C43 C61 119.5(12) .
C1 C43 C41 120.6(12) .
C61 C43 C41 110.8(11) .
C27 C44 C59 120.2(12) .
C27 C44 C41 116.0(14) .
C59 C44 C41 115.8(12) .
C40 C45 C39 121.2(14) .
C40 C45 C46 119.9(12) .
C39 C45 C46 107.3(11) .
C70 C46 C38 118.1(11) .
C70 C46 C45 124.1(12) .
C38 C46 C45 107.5(10) .
C60 C47 C34 122.2(11) .
C60 C47 C48 118.7(11) .
C34 C47 C48 108.7(10) .
C68 C48 C63 126.1(12) .
C68 C48 C47 118.5(11) .
C63 C48 C47 104.3(10) .
C73 C49 C12 124.3(16) .
C73 C49 C52 113.7(18) .
C12 C49 C52 115.7(16) .
C79 C50 C26 112.6(15) .
C79 C50 C60 120.8(12) .
C26 C50 C60 111.4(11) .
C67 C51 C58 124.3(15) .
C67 C51 C62 119.4(13) .
C58 C51 C62 107.1(11) .
C49 C52 C76 123.8(16) .
C49 C52 C53 117.9(15) .
C76 C52 C53 108.7(11) .
C42 C53 C82 120.1(12) .
C42 C53 C52 104.8(10) .
C82 C53 C52 124.6(12) .
C75 C54 C61 126.3(12) .
C75 C54 C2 119.2(11) .
C61 C54 C2 109.0(11) .
C12 C55 C33 130.7(17) .
C12 C55 C56 115.4(17) .
C33 C55 C56 105.7(12) .
C76 C56 C55 124.0(15) .
C76 C56 C8 115.7(14) .
C55 C56 C8 107.2(12) .
C22 C57 C3 122.4(12) .
C22 C57 C27 120.5(12) .
C3 C57 C27 108.0(11) .
C22 C58 C59 116.0(12) .
C22 C58 C51 124.3(14) .
C59 C58 C51 107.8(11) .
C44 C59 C25 122.4(11) .
C44 C59 C58 121.4(12) .
C25 C59 C58 107.9(11) .
C47 C60 C14 123.6(11) .
C47 C60 C50 123.1(12) .
C14 C60 C50 103.9(10) .
C43 C61 C54 128.7(13) .
C43 C61 C65 104.6(11) .
C54 C61 C65 115.7(11) .
C25 C62 C24 128.0(13) .
C25 C62 C51 105.8(11) .
C24 C62 C51 118.1(12) .
C48 C63 C29 123.5(12) .
C48 C63 C66 111.2(11) .
C29 C63 C66 114.2(11) .
C31 C64 C38 116.8(11) .
C31 C64 C32 118.3(10) .
C38 C64 C32 119.9(10) .
C69 C65 C9 120.4(12) .
C69 C65 C61 108.9(11) .
C9 C65 C61 120.3(11) .
C34 C66 C40 119.9(13) .
C34 C66 C63 106.7(10) .
C40 C66 C63 125.1(12) .
C77 C67 C51 114.8(16) .
C77 C67 C21 109.4(15) .
C51 C67 C21 121.2(13) .
C48 C68 C71 112.8(11) .
C48 C68 C79 120.5(11) .
C71 C68 C79 121.3(11) .
C41 C69 C65 108.9(12) .
C41 C69 C15 122.4(15) .
C65 C69 C15 121.0(13) .
C35 C70 C46 120.9(13) .
C35 C70 C17 115.6(14) .
C46 C70 C17 116.2(12) .
C2 C71 C68 124.2(11) .
C2 C71 C30 107.7(10) .
C68 C71 C30 119.5(11) .
C80 C72 C9 110.1(12) .
C80 C72 C75 124.2(13) .
C9 C72 C75 117.2(11) .
C49 C73 C4 130.8(16) .
C49 C73 C80 117.1(15) .
C4 C73 C80 103.3(12) .
C2 C74 C1 119.9(13) .
C2 C74 C28 105.5(11) .
C1 C74 C28 125.8(14) .
C54 C75 C79 127.4(12) .
C54 C75 C72 117.0(12) .
C79 C75 C72 109.6(11) .
C56 C76 C13 129.3(15) .
C56 C76 C52 116.3(15) .
C13 C76 C52 105.6(12) .
C67 C77 C35 125.5(17) .
C67 C77 C23 121.6(15) .
C35 C77 C23 104.4(10) .
C32 C78 C11 123.6(12) .
C32 C78 C13 114.3(12) .
C11 C78 C13 116.5(11) .
C50 C79 C75 126.1(13) .
C50 C79 C68 117.2(11) .
C75 C79 C68 112.8(11) .
C26 C80 C72 113.3(16) .
C26 C80 C73 124.5(17) .
C72 C80 C73 108.7(13) .
C16 C81 C3 111.6(11) .
C16 C81 C42 118.9(11) .
C3 C81 C42 116.9(11) .
C4 C82 C15 120.1(12) .
C4 C82 C53 114.0(13) .
C15 C82 C53 119.6(11) .
C65A C1A C33A 119.3(15) .
C65A C1A C61A 112.9(17) .
C33A C1A C61A 114.9(13) .
C22A C2A C11A 123(2) .
C22A C2A C57A 105.2(14) .
C11A C2A C57A 124.6(17) .
C67A C3A C63A 119.7(15) .
C67A C3A C4A 107.3(13) .
C63A C3A C4A 124.2(15) .
C49A C4A C42A 119.5(14) .
C49A C4A C3A 111.6(13) .
C42A C4A C3A 119.0(15) .
C77A C5A C56A 123.1(16) .
C77A C5A C82A 105.0(14) .
C56A C5A C82A 123(2) .
C12A C6A C49A 116.6(19) .
C12A C6A C46A 117.3(15) .
C49A C6A C46A 120.4(15) .
C57A C7A C21A 103.3(13) .
C57A C7A C69A 124.3(16) .
C21A C7A C69A 121(2) .
C26A C8A C59A 118.5(16) .
C26A C8A C15A 122.0(16) .
C59A C8A C15A 113(2) .
C10A C9A C73A 123(2) .
C10A C9A C11A 117.0(17) .
C73A C9A C11A 113.9(16) .
C9A C10A C35A 122(2) .
C9A C10A C79A 126.4(17) .
C35A C10A C79A 105.4(14) .
C78A C11A C2A 117(2) .
C78A C11A C9A 115.9(16) .
C2A C11A C9A 118.6(16) .
C6A C12A C13A 123.4(16) .
C6A C12A C32A 118(2) .
C13A C12A C32A 110.0(14) .
C12A C13A C19A 117.7(16) .
C12A C13A C15A 109.8(14) .
C19A C13A C15A 122.7(17) .
C27A C14A C29A 118.0(16) .
C27A C14A C67A 121.3(16) .
C29A C14A C67A 109(2) .
C13A C15A C8A 115.7(16) .
C13A C15A C37A 107.0(14) .
C8A C15A C37A 123(3) .
C28A C16A C62A 122(2) .
C28A C16A C36A 119.0(17) .
C62A C16A C36A 112(2) .
C38A C17A C39A 105.6(13) .
C38A C17A C43A 113(2) .
C39A C17A C43A 126.9(17) .
C73A C18A C26A 106.6(14) .
C73A C18A C19A 127(3) .
C26A C18A C19A 118.2(16) .
C35A C19A C13A 119.2(17) .
C35A C19A C18A 113(2) .
C13A C19A C18A 119.6(16) .
C36A C20A C78A 123(2) .
C36A C20A C82A 124(2) .
C78A C20A C82A 108.8(15) .
C81A C21A C7A 119.8(19) .
C81A C21A C22A 119.9(16) .
C7A C21A C22A 108.8(14) .
C2A C22A C36A 117.9(19) .
C2A C22A C21A 109.5(14) .
C36A C22A C21A 122.5(15) .
C51A C23A C76A 106.6(14) .
C51A C23A C55A 119(3) .
C76A C23A C55A 122.5(17) .
C47A C24A C43A 103(3) .
C47A C24A C27A 107.4(15) .
C43A C24A C27A 125(2) .
C81A C25A C66A 105.9(13) .
C81A C25A C68A 124(2) .
C66A C25A C68A 120.5(15) .
C8A C26A C71A 120.2(16) .
C8A C26A C18A 121.6(16) .
C71A C26A C18A 110.9(14) .
C64A C27A C14A 121.9(16) .
C64A C27A C24A 113.9(14) .
C14A C27A C24A 118.3(16) .
C16A C28A C65A 120.7(19) .
C16A C28A C81A 121.6(15) .
C65A C28A C81A 108.1(13) .
C14A C29A C52A 119(2) .
C14A C29A C34A 122.7(16) .
C52A C29A C34A 109.5(14) .
C58A C30A C67A 129(2) .
C58A C30A C49A 116(2) .
C67A C30A C49A 106.3(13) .
C46A C31A C79A 104.6(13) .
C46A C31A C42A 124.4(15) .
C79A C31A C42A 123.7(14) .
C58A C32A C12A 124(3) .
C58A C32A C37A 115.9(16) .
C12A C32A C37A 105.8(14) .
C47A C33A C1A 119.0(15) .
C47A C33A C38A 120(2) .
C1A C33A C38A 115.3(15) .
C29A C34A C54A 107.0(14) .
C29A C34A C43A 118.8(16) .
C54A C34A C43A 116.6(16) .
C19A C35A C10A 122(2) .
C19A C35A C46A 124.2(16) .
C10A C35A C46A 109.2(14) .
C20A C36A C22A 119(2) .
C20A C36A C16A 118(2) .
C22A C36A C16A 117.2(17) .
C48A C37A C15A 127(3) .
C48A C37A C32A 117.7(17) .
C15A C37A C32A 106.8(13) .
C17A C38A C40A 109.2(14) .
C17A C38A C33A 117.6(19) .
C40A C38A C33A 122.3(15) .
C55A C39A C75A 122.1(17) .
C55A C39A C17A 116.9(16) .
C75A C39A C17A 109.2(13) .
C66A C40A C38A 121.9(15) .
C66A C40A C75A 119.5(15) .
C38A C40A C75A 111.3(13) .
C45A C41A C60A 134.6(16) .
C45A C41A C80A 103.3(13) .
C60A C41A C80A 106.9(19) .
C31A C42A C56A 117.0(14) .
C31A C42A C4A 116.3(14) .
C56A C42A C4A 116.3(14) .
C24A C43A C34A 111.3(16) .
C24A C43A C17A 136(2) .
C34A C43A C17A 112.0(15) .
C68A C44A C75A 118.7(15) .
C68A C44A C76A 118.2(14) .
C75A C44A C76A 113.8(14) .
C50A C45A C41A 113.5(15) .
C50A C45A C61A 119.6(16) .
C41A C45A C61A 114.3(14) .
C31A C46A C35A 110.1(15) .
C31A C46A C6A 119.1(17) .
C35A C46A C6A 117.5(16) .
C24A C47A C50A 101.9(13) .
C24A C47A C33A 129(2) .
C50A C47A C33A 124.4(16) .
C53A C48A C37A 123.7(19) .
C53A C48A C51A 128(3) .
C37A C48A C51A 104(2) .
C6A C49A C4A 120.1(15) .
C6A C49A C30A 123(2) .
C4A C49A C30A 105.2(13) .
C45A C50A C47A 119.5(16) .
C45A C50A C64A 115.0(15) .
C47A C50A C64A 114.6(15) .
C23A C51A C59A 108.6(14) .
C23A C51A C48A 112(2) .
C59A C51A C48A 132(2) .
C29A C52A C58A 135(2) .
C29A C52A C53A 105.3(13) .
C58A C52A C53A 111.4(16) .
C48A C53A C54A 120(2) .
C48A C53A C52A 122.3(17) .
C54A C53A C52A 109.3(14) .
C53A C54A C34A 108.9(14) .
C53A C54A C55A 114(2) .
C34A C54A C55A 128.1(16) .
C39A C55A C23A 115.1(16) .
C39A C55A C54A 115.3(16) .
C23A C55A C54A 125(2) .
C5A C56A C42A 115.5(15) .
C5A C56A C60A 108(2) .
C42A C56A C60A 126.4(16) .
C70A C57A C7A 119.8(16) .
C70A C57A C2A 118.1(16) .
C7A C57A C2A 112.5(14) .
C30A C58A C32A 120(3) .
C30A C58A C52A 102(2) .
C32A C58A C52A 128.8(19) .
C74A C59A C8A 123.3(16) .
C74A C59A C51A 108.0(14) .
C8A C59A C51A 118(2) .
C41A C60A C56A 128(2) .
C41A C60A C63A 110.2(14) .
C56A C60A C63A 116.7(14) .
C62A C61A C45A 104.3(13) .
C62A C61A C1A 123.1(19) .
C45A C61A C1A 122.3(14) .
C61A C62A C16A 118(2) .
C61A C62A C80A 110.3(14) .
C16A C62A C80A 123.5(19) .
C64A C63A C3A 118.3(15) .
C64A C63A C60A 113.0(14) .
C3A C63A C60A 117.1(14) .
C27A C64A C50A 99.9(13) .
C27A C64A C63A 120.0(16) .
C50A C64A C63A 132.2(16) .
C1A C65A C28A 123.2(19) .
C1A C65A C66A 124.0(15) .
C28A C65A C66A 105.2(13) .
C40A C66A C25A 121.8(14) .
C40A C66A C65A 116.3(14) .
C25A C66A C65A 110.2(13) .
C3A C67A C14A 118.5(16) .
C3A C67A C30A 109.6(13) .
C14A C67A C30A 126(2) .
C25A C68A C44A 118.5(15) .
C25A C68A C69A 113.7(19) .
C44A C68A C69A 120.6(15) .
C7A C69A C72A 115.0(15) .
C7A C69A C68A 120.0(19) .
C72A C69A C68A 120.1(14) .
C57A C70A C71A 118.7(16) .
C57A C70A C73A 117.9(16) .
C71A C70A C73A 113.6(14) .
C70A C71A C26A 103.6(13) .
C70A C71A C72A 125.2(15) .
C26A C71A C72A 123.3(15) .
C71A C72A C69A 116.0(14) .
C71A C72A C74A 115.8(14) .
C69A C72A C74A 119.5(15) .
C9A C73A C18A 112(3) .
C9A C73A C70A 125.7(19) .
C18A C73A C70A 105.3(14) .
C59A C74A C76A 108.4(14) .
C59A C74A C72A 118.6(17) .
C76A C74A C72A 120.5(17) .
C40A C75A C39A 104.7(14) .
C40A C75A C44A 120.8(17) .
C39A C75A C44A 123.8(17) .
C74A C76A C23A 108.2(13) .
C74A C76A C44A 120.9(15) .
C23A C76A C44A 121.2(15) .
C79A C77A C5A 124.2(16) .
C79A C77A C78A 119.1(15) .
C5A C77A C78A 112.4(14) .
C11A C78A C20A 120(2) .
C11A C78A C77A 125.2(16) .
C20A C78A C77A 107.1(14) .
C77A C79A C31A 115.4(17) .
C77A C79A C10A 114.9(18) .
C31A C79A C10A 109.7(14) .
C82A C80A C41A 134(3) .
C82A C80A C62A 115(3) .
C41A C80A C62A 107.4(14) .
C21A C81A C25A 121.4(18) .
C21A C81A C28A 119.2(15) .
C25A C81A C28A 110.2(13) .
C80A C82A C5A 120(3) .
C80A C82A C20A 127(3) .
C5A C82A C20A 106.7(14) .
S1 C1S S2 154(2) .
S1 C1S S4 175(2) .
S2 C1S S4 21.2(5) .
S1 C1S S3 29.6(19) .
S2 C1S S3 176.2(10) .
S4 C1S S3 155.0(10) .
S3 S1 C1S 95(4) .
S1 S3 C1S 55(3) .
S2 S4 C1S 75.0(15) .
S4 S2 C1S 83.7(15) .
S8 C3S S5 146(3) .
S6 C2S S12 132(4) .
S10 C4S S9 131(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1B C6B 1.334(13) .
C1B C2B 1.427(13) .
C2B C3B 1.413(13) .
C3B C4B 1.337(14) .
C4B C5B 1.411(12) .
C5B C6B 1.387(12) .
C7B C8B 1.39(3) .
C7B C9B 1.40(3) 3_656
C8B C9B 1.32(3) .
C9B C7B 1.40(3) 3_656
Ni1 N4 1.956(5) .
Ni1 N3 1.967(5) .
Ni1 N2 1.971(5) .
Ni1 N1 1.978(5) .
N2 C9N 1.373(9) .
N2 C13N 1.380(7) .
N3 C23N 1.337(9) .
N3 C17N 1.372(7) .
N4 C26N 1.356(10) .
N4 C25N 1.390(7) .
N1 C1N 1.368(9) .
N1 C4N 1.389(8) .
C33N C27N 1.354(11) .
C33N C34N 1.452(13) .
C33N C26N 1.468(9) .
C34N C35N 1.576(16) .
C37N C28N 1.503(12) .
C38N C25N 1.371(10) .
C38N C4N 1.379(11) .
C28N C27N 1.517(8) .
C29N C8N 1.492(11) .
C29N C3N 1.515(8) .
C30N C19N 1.515(10) .
C31N C11N 1.506(14) .
C32N C6N 1.535(14) .
C1N C5N 1.374(10) .
C1N C2N 1.450(8) .
C2N C3N 1.343(12) .
C2N C6N 1.522(13) .
C3N C4N 1.445(11) .
C5N C9N 1.367(8) .
C9N C10N 1.453(9) .
C10N C12N 1.359(10) .
C10N C11N 1.491(12) .
C12N C13N 1.442(9) .
C12N C14N 1.497(8) .
C13N C16N 1.369(9) .
C14N C15N 1.543(9) .
C16N C17N 1.377(9) .
C17N C18N 1.426(9) .
C18N C20N 1.353(9) .
C18N C19N 1.515(8) .
C20N C23N 1.467(9) .
C20N C21N 1.497(12) .
C21N C22N 1.514(14) .
C23N C24N 1.384(9) .
C24N C26N 1.368(10) .
C25N C27N 1.439(10) .
U1 U6 0.761(9) .
U1 U7 1.470(8) .
U1 U3 1.630(14) .
U1 U2 1.946(6) .
U1 U10 2.555(7) .
U1 U8 2.638(9) .
U1 U5 2.895(6) .
U1 U9 2.899(11) .
U1 U4 3.080(4) .
U6 U3 0.945(19) .
U6 U10 2.048(17) .
U6 U7 2.092(12) .
U6 U2 2.481(12) .
U6 U9 2.66(2) .
U6 U8 3.003(14) .
U6 U4 3.047(16) .
U6 U5 3.069(15) .
U7 U2 0.556(4) .
U7 U8 1.451(8) .
U7 U5 2.031(6) .
U7 U4 2.582(5) .
U7 U3 2.657(14) .
U7 U9 2.840(11) .
U7 U10 3.071(7) .
U8 U5 0.816(6) .
U8 U2 0.924(9) .
U8 U4 1.615(6) .
U8 U9 2.260(12) .
U8 U10 3.000(7) .
U8 U3 3.164(16) .
U9 U4 0.869(12) .
U9 U10 1.125(15) .
U9 U5 1.593(13) .
U9 U3 2.09(2) .
U9 U2 2.666(10) .
U10 U3 1.217(19) .
U10 U4 1.947(8) .
U10 U5 2.518(10) .
U10 U2 3.100(7) .
U5 U4 0.830(8) .
U5 U2 1.595(7) .
U5 U3 2.981(18) .
U3 U4 2.706(18) .
U3 U2 2.901(14) .
U2 U4 2.254(5) .
C1 C43 1.351(17) .
C1 C25 1.447(17) .
C1 C74 1.486(19) .
C2 C74 1.379(18) .
C2 C71 1.428(17) .
C2 C54 1.577(17) .
C3 C11 1.405(17) .
C3 C57 1.417(17) .
C3 C81 1.434(16) .
C4 C82 1.407(17) .
C4 C73 1.41(2) .
C4 C9 1.412(18) .
C5 C14 1.364(18) .
C5 C26 1.47(2) .
C5 C12 1.49(2) .
C6 C7 1.384(17) .
C6 C39 1.401(17) .
C6 C38 1.449(17) .
C7 C8 1.372(18) .
C7 C33 1.399(17) .
C8 C32 1.401(17) .
C8 C56 1.471(19) .
C9 C72 1.372(18) .
C9 C65 1.417(16) .
C10 C11 1.429(16) .
C10 C23 1.429(17) .
C10 C31 1.438(18) .
C11 C78 1.484(17) .
C12 C49 1.37(3) .
C12 C55 1.40(2) .
C13 C42 1.378(18) .
C13 C76 1.419(18) .
C13 C78 1.489(17) .
C14 C60 1.464(17) .
C14 C36 1.531(17) .
C15 C69 1.408(18) .
C15 C82 1.425(18) .
C15 C16 1.461(16) .
C16 C81 1.387(17) .
C16 C27 1.393(17) .
C17 C18 1.354(18) .
C17 C21 1.388(19) .
C17 C70 1.439(18) .
C18 C19 1.406(18) .
C18 C40 1.483(17) .
C19 C20 1.382(18) .
C19 C29 1.469(17) .
C20 C24 1.399(18) .
C20 C21 1.480(18) .
C21 C67 1.418(18) .
C22 C57 1.367(18) .
C22 C58 1.431(17) .
C22 C23 1.459(17) .
C23 C77 1.528(19) .
C24 C28 1.41(2) .
C24 C62 1.458(18) .
C25 C62 1.418(18) .
C25 C59 1.427(17) .
C26 C80 1.29(2) .
C26 C50 1.400(19) .
C27 C44 1.409(18) .
C27 C57 1.441(18) .
C28 C30 1.46(2) .
C28 C74 1.52(2) .
C29 C30 1.402(18) .
C29 C63 1.444(18) .
C30 C71 1.488(18) .
C31 C64 1.426(16) .
C31 C35 1.437(18) .
C32 C78 1.404(17) .
C32 C64 1.554(17) .
C33 C36 1.395(17) .
C33 C55 1.40(2) .
C34 C66 1.399(17) .
C34 C47 1.411(17) .
C34 C37 1.443(16) .
C35 C70 1.363(17) .
C35 C77 1.52(2) .
C36 C37 1.436(18) .
C37 C39 1.445(16) .
C38 C64 1.427(16) .
C38 C46 1.436(17) .
C39 C45 1.392(17) .
C40 C45 1.352(18) .
C40 C66 1.424(17) .
C41 C69 1.396(19) .
C41 C44 1.435(17) .
C41 C43 1.443(17) .
C42 C53 1.414(17) .
C42 C81 1.453(17) .
C43 C61 1.393(17) .
C44 C59 1.421(17) .
C45 C46 1.486(18) .
C46 C70 1.400(17) .
C47 C60 1.309(16) .
C47 C48 1.496(17) .
C48 C68 1.378(16) .
C48 C63 1.382(17) .
C49 C73 1.36(2) .
C49 C52 1.42(2) .
C50 C79 1.321(18) .
C50 C60 1.467(17) .
C51 C67 1.406(19) .
C51 C58 1.468(19) .
C51 C62 1.501(19) .
C52 C76 1.426(19) .
C52 C53 1.483(19) .
C53 C82 1.448(17) .
C54 C75 1.363(17) .
C54 C61 1.413(17) .
C55 C56 1.45(2) .
C56 C76 1.34(2) .
C58 C59 1.442(18) .
C61 C65 1.462(18) .
C63 C66 1.461(18) .
C65 C69 1.404(18) .
C67 C77 1.40(2) .
C68 C71 1.439(16) .
C68 C79 1.523(17) .
C72 C80 1.354(19) .
C72 C75 1.544(17) .
C73 C80 1.48(2) .
C75 C79 1.473(17) .
C1A C65A 1.41(2) .
C1A C33A 1.46(2) .
C1A C61A 1.53(2) .
C2A C22A 1.34(2) .
C2A C11A 1.35(2) .
C2A C57A 1.40(2) .
C3A C67A 1.42(2) .
C3A C63A 1.46(2) .
C3A C4A 1.47(2) .
C4A C49A 1.45(2) .
C4A C42A 1.47(2) .
C5A C77A 1.36(2) .
C5A C56A 1.44(2) .
C5A C82A 1.46(2) .
C6A C12A 1.39(2) .
C6A C49A 1.42(2) .
C6A C46A 1.44(2) .
C7A C57A 1.38(2) .
C7A C21A 1.40(2) .
C7A C69A 1.43(2) .
C8A C26A 1.39(2) .
C8A C59A 1.42(2) .
C8A C15A 1.46(2) .
C9A C10A 1.33(2) .
C9A C73A 1.35(2) .
C9A C11A 1.46(2) .
C10A C35A 1.36(2) .
C10A C79A 1.44(2) .
C11A C78A 1.34(2) .
C12A C13A 1.42(2) .
C12A C32A 1.43(2) .
C13A C19A 1.43(2) .
C13A C15A 1.44(2) .
C14A C27A 1.39(2) .
C14A C29A 1.41(2) .
C14A C67A 1.43(2) .
C15A C37A 1.47(2) .
C16A C28A 1.36(2) .
C16A C62A 1.43(3) .
C16A C36A 1.48(2) .
C17A C38A 1.40(2) .
C17A C39A 1.49(2) .
C17A C43A 1.50(2) .
C18A C73A 1.39(2) .
C18A C26A 1.43(2) .
C18A C19A 1.44(2) .
C19A C35A 1.33(2) .
C20A C36A 1.27(3) .
C20A C78A 1.35(2) .
C20A C82A 1.46(2) .
C21A C81A 1.37(2) .
C21A C22A 1.41(2) .
C22A C36A 1.38(2) .
C23A C51A 1.43(2) .
C23A C76A 1.46(2) .
C23A C55A 1.47(2) .
C24A C47A 1.40(2) .
C24A C43A 1.42(2) .
C24A C27A 1.42(2) .
C25A C81A 1.39(2) .
C25A C66A 1.43(2) .
C25A C68A 1.43(2) .
C26A C71A 1.40(2) .
C27A C64A 1.36(2) .
C28A C65A 1.42(2) .
C28A C81A 1.44(2) .
C29A C52A 1.45(2) .
C29A C34A 1.45(2) .
C30A C58A 1.32(4) .
C30A C67A 1.51(2) .
C30A C49A 1.52(2) .
C31A C46A 1.36(2) .
C31A C79A 1.43(2) .
C31A C42A 1.45(2) .
C32A C58A 1.40(2) .
C32A C37A 1.51(2) .
C33A C47A 1.46(2) .
C33A C38A 1.47(2) .
C34A C54A 1.46(2) .
C34A C43A 1.48(2) .
C35A C46A 1.43(2) .
C37A C48A 1.42(2) .
C38A C40A 1.41(2) .
C39A C55A 1.43(2) .
C39A C75A 1.44(2) .
C40A C66A 1.40(2) .
C40A C75A 1.42(2) .
C41A C45A 1.43(2) .
C41A C60A 1.45(2) .
C41A C80A 1.46(2) .
C42A C56A 1.45(2) .
C44A C68A 1.46(2) .
C44A C75A 1.47(2) .
C44A C76A 1.48(2) .
C45A C50A 1.40(2) .
C45A C61A 1.46(2) .
C47A C50A 1.41(2) .
C48A C53A 1.40(2) .
C48A C51A 1.51(4) .
C50A C64A 1.44(2) .
C51A C59A 1.47(2) .
C52A C58A 1.47(2) .
C52A C53A 1.49(2) .
C53A C54A 1.40(2) .
C54A C55A 1.47(2) .
C56A C60A 1.46(2) .
C57A C70A 1.33(2) .
C59A C74A 1.40(2) .
C60A C63A 1.50(2) .
C61A C62A 1.38(2) .
C62A C80A 1.51(2) .
C63A C64A 1.45(2) .
C65A C66A 1.45(2) .
C68A C69A 1.49(2) .
C69A C72A 1.44(2) .
C70A C71A 1.36(2) .
C70A C73A 1.42(2) .
C71A C72A 1.43(2) .
C72A C74A 1.48(2) .
C74A C76A 1.45(2) .
C77A C79A 1.34(2) .
C77A C78A 1.43(2) .
C80A C82A 1.07(3) .
C1S S1 1.33(4) .
C1S S2 1.501(15) .
C1S S4 1.544(16) .
C1S S3 1.617(14) .
S1 S3 0.80(4) .
S4 S2 0.562(13) .
C3S S8 1.585(19) .
C3S S5 1.62(2) .
S12 C2S 1.60(2) .
S6 C2S 1.60(2) .
S10 C4S 1.61(2) .
C4S S9 1.61(2) .
