#------------------------------------------------------------------------------
#$Date: 2016-03-21 19:00:37 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178832 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/86/4108639.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_4108639
loop_
_publ_author_name
'Ian S. Tidmarsh'
'Thomas B. Faust'
'Harry Adams'
'Lindsay P. Harding'
'Luca Russo'
'William Clegg'
'Michael D. Ward'
_publ_contact_author
; 
        Prof. Mike Ward
        Department of Chemistry
        University of Sheffield
        SHEFFIELD
        S3 7HF
;
_publ_contact_author_email       m.d.ward@sheffield.ac.uk
_publ_contact_author_fax         '0114 2229346'
_publ_section_title
;
 Octanuclear Cubic Coordination Cages
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15167
_journal_page_last               15175
_journal_paper_doi               10.1021/ja805605y
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C341 H284 B16 F64 N72 Ni8 O5'
_chemical_formula_weight         7329.04
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 97.011(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   33.0351(15)
_cell_length_b                   29.5646(14)
_cell_length_c                   39.8684(18)
_cell_measurement_reflns_used    9695
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.55
_cell_measurement_theta_min      2.34
_cell_volume                     38647(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_sigmaI/netI    0.0299
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            334323
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.10
_exptl_absorpt_coefficient_mu    0.472
_exptl_absorpt_correction_T_max  0.8910
_exptl_absorpt_correction_T_min  0.7648
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_description       block
_exptl_crystal_F_000             15016
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.25
_refine_diff_density_max         3.252
_refine_diff_density_min         -1.328
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2017
_refine_ls_number_reflns         44383
_refine_ls_number_restraints     215
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.1025
_refine_ls_R_factor_gt           0.0853
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1762P)²+48.6115P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2575
_refine_ls_wR_factor_ref         0.2716
_reflns_number_gt                32926
_reflns_number_total             44383
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja805605y_si_002_6.cif
_cod_data_source_block           imw1144c2c
_cod_database_code               4108639
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
Ni1 Ni 1.013575(12) 0.159607(14) 0.038654(10) 0.02412(11) Uani 1 1 d .
Ni2 Ni 0.736216(14) 0.551798(17) -0.114005(11) 0.03373(13) Uani 1 1 d .
Ni3 Ni 0.900472(13) 0.485693(14) 0.138458(11) 0.02702(11) Uani 1 1 d .
Ni4 Ni 0.643909(12) 0.282831(15) 0.222297(10) 0.02606(11) Uani 1 1 d .
N111 N 1.05236(9) 0.16885(10) 0.00038(8) 0.0312(6) Uani 1 1 d .
C112 C 1.03896(11) 0.14937(12) -0.02961(9) 0.0297(7) Uani 1 1 d .
C113 C 1.06072(12) 0.15313(14) -0.05776(10) 0.0376(8) Uani 1 1 d .
H113 H 1.0516 0.1379 -0.0783 0.045 Uiso 1 1 calc R
C114 C 1.09532(13) 0.17918(16) -0.05501(12) 0.0492(11) Uani 1 1 d .
H114 H 1.1100 0.1830 -0.0738 0.059 Uiso 1 1 calc R
C115 C 1.10848(13) 0.19970(15) -0.02470(12) 0.0477(10) Uani 1 1 d .
H115 H 1.1320 0.2185 -0.0225 0.057 Uiso 1 1 calc R
C116 C 1.08688(11) 0.19263(13) 0.00285(11) 0.0385(8) Uani 1 1 d .
H116 H 1.0972 0.2052 0.0241 0.046 Uiso 1 1 calc R
N121 N 0.94181(9) 0.11358(9) -0.01423(7) 0.0270(6) Uani 1 1 d .
N122 N 0.97854(8) 0.13261(9) -0.00480(7) 0.0247(5) Uani 1 1 d .
C123 C 0.99961(10) 0.12768(11) -0.03156(8) 0.0278(7) Uani 1 1 d .
C124 C 0.97624(11) 0.10442(12) -0.05781(9) 0.0329(8) Uani 1 1 d .
H124 H 0.9841 0.0963 -0.0791 0.039 Uiso 1 1 calc R
C125 C 0.93993(11) 0.09593(12) -0.04622(9) 0.0311(7) Uani 1 1 d .
H125 H 0.9173 0.0805 -0.0581 0.037 Uiso 1 1 calc R
C126 C 0.91112(10) 0.11111(12) 0.00820(9) 0.0285(7) Uani 1 1 d .
H12A H 0.8839 0.1116 -0.0053 0.034 Uiso 1 1 calc R
H12B H 0.9132 0.1383 0.0229 0.034 Uiso 1 1 calc R
N131 N 0.77231(9) 0.54002(11) -0.15284(7) 0.0337(7) Uani 1 1 d .
C132 C 0.74514(11) -0.01447(13) 0.17850(9) 0.0337(8) Uani 1 1 d .
C133 C 0.72381(14) 0.00017(15) 0.20429(10) 0.0437(9) Uani 1 1 d .
H133 H 0.7367 0.0185 0.2220 0.052 Uiso 1 1 calc R
C134 C 0.68334(13) -0.01250(16) 0.20369(11) 0.0470(11) Uani 1 1 d .
H134 H 0.6680 -0.0026 0.2209 0.056 Uiso 1 1 calc R
C135 C 0.83443(12) 0.53968(17) -0.17785(11) 0.0476(11) Uani 1 1 d .
H135 H 0.8620 0.5492 -0.1772 0.057 Uiso 1 1 calc R
C136 C 0.81122(12) 0.55265(15) -0.15294(10) 0.0402(9) Uani 1 1 d .
H136 H 0.8234 0.5713 -0.1351 0.048 Uiso 1 1 calc R
N141 N 0.84493(10) -0.00613(14) 0.15669(9) 0.0471(9) Uani 1 1 d .
N142 N 0.80464(9) -0.01593(12) 0.14961(8) 0.0360(7) Uani 1 1 d .
C143 C 0.78830(12) -0.00451(14) 0.17763(10) 0.0374(8) Uani 1 1 d .
C144 C 0.81736(15) 0.01383(17) 0.20253(11) 0.0517(11) Uani 1 1 d .
H144 H 0.8134 0.0251 0.2242 0.062 Uiso 1 1 calc R
C145 C 0.85295(15) 0.0116(2) 0.18797(13) 0.0620(14) Uani 1 1 d .
H145 H 0.8790 0.0210 0.1983 0.074 Uiso 1 1 calc R
C146 C 0.87253(12) -0.01070(18) 0.13092(12) 0.0533(13) Uani 1 1 d .
H14A H 0.8654 -0.0384 0.1175 0.064 Uiso 1 1 calc R
H14B H 0.9008 -0.0141 0.1421 0.064 Uiso 1 1 calc R
C151 C 0.91425(10) 0.06913(12) 0.03045(9) 0.0282(7) Uani 1 1 d .
C152 C 0.93955(11) 0.03403(12) 0.02540(9) 0.0310(7) Uani 1 1 d .
H152 H 0.9556 0.0352 0.0072 0.037 Uiso 1 1 calc R
C153 C 0.94215(11) -0.00424(13) 0.04710(10) 0.0368(8) Uani 1 1 d .
H153 H 0.9600 -0.0284 0.0433 0.044 Uiso 1 1 calc R
C154 C 0.91955(11) -0.00655(13) 0.07307(10) 0.0373(8) Uani 1 1 d .
H154 H 0.9213 -0.0326 0.0871 0.045 Uiso 1 1 calc R
C155 C 0.89277(10) 0.03002(13) 0.07972(10) 0.0338(8) Uani 1 1 d .
C156 C 0.88987(10) 0.06786(12) 0.05731(9) 0.0287(7) Uani 1 1 d .
C161 C 0.87034(11) 0.02983(15) 0.10746(11) 0.0414(9) Uani 1 1 d .
C162 C 0.84701(11) 0.06751(16) 0.11383(11) 0.0453(10) Uani 1 1 d .
H162 H 0.8335 0.0682 0.1336 0.054 Uiso 1 1 calc R
C163 C 0.84323(11) 0.10387(16) 0.09172(11) 0.0433(9) Uani 1 1 d .
H163 H 0.8265 0.1288 0.0960 0.052 Uiso 1 1 calc R
C164 C 0.86340(10) 0.10419(12) 0.06375(10) 0.0333(8) Uani 1 1 d .
H164 H 0.8598 0.1289 0.0484 0.040 Uiso 1 1 calc R
N211 N 1.03553(9) 0.09425(10) 0.05202(7) 0.0281(6) Uani 1 1 d .
C212 C 1.02071(10) 0.07523(11) 0.07859(8) 0.0274(7) Uani 1 1 d .
C213 C 1.03505(12) 0.03458(12) 0.09274(9) 0.0347(8) Uani 1 1 d .
H213 H 1.0239 0.0223 0.1116 0.042 Uiso 1 1 calc R
C214 C 1.06584(13) 0.01226(13) 0.07881(10) 0.0411(9) Uani 1 1 d .
H214 H 1.0766 -0.0154 0.0882 0.049 Uiso 1 1 calc R
C215 C 1.08061(13) 0.03087(15) 0.05113(11) 0.0443(10) Uani 1 1 d .
H215 H 1.1014 0.0159 0.0409 0.053 Uiso 1 1 calc R
C216 C 1.06489(11) 0.07169(13) 0.03820(10) 0.0356(8) Uani 1 1 d .
H216 H 1.0752 0.0842 0.0190 0.043 Uiso 1 1 calc R
N221 N 0.94808(8) 0.15676(10) 0.09550(7) 0.0272(6) Uani 1 1 d .
N222 N 0.97678(8) 0.14067(9) 0.07736(7) 0.0247(5) Uani 1 1 d .
C223 C 0.98919(10) 0.10174(11) 0.09266(8) 0.0271(7) Uani 1 1 d .
C224 C 0.96890(11) 0.09358(13) 0.12100(9) 0.0328(7) Uani 1 1 d .
H224 H 0.9725 0.0688 0.1362 0.039 Uiso 1 1 calc R
C225 C 0.94281(11) 0.12937(13) 0.12182(9) 0.0333(8) Uani 1 1 d .
H225 H 0.9243 0.1341 0.1379 0.040 Uiso 1 1 calc R
C226 C 0.92741(10) 0.19955(12) 0.08722(9) 0.0299(7) Uani 1 1 d .
H22A H 0.9000 0.1984 0.0948 0.036 Uiso 1 1 calc R
H22B H 0.9237 0.2033 0.0624 0.036 Uiso 1 1 calc R
N231 N 0.87896(9) 0.54043(10) 0.10801(9) 0.0342(7) Uani 1 1 d .
C232 C 0.89412(12) 0.54303(13) 0.07816(10) 0.0368(8) Uani 1 1 d .
C233 C 0.88441(14) 0.57829(14) 0.05547(12) 0.0493(11) Uani 1 1 d .
H233 H 0.8954 0.5793 0.0345 0.059 Uiso 1 1 calc R
C234 C 0.85808(15) 0.61228(15) 0.06413(14) 0.0581(13) Uani 1 1 d .
H234 H 0.8508 0.6366 0.0490 0.070 Uiso 1 1 calc R
C235 C 0.84300(14) 0.61020(14) 0.09449(14) 0.0524(12) Uani 1 1 d .
H235 H 0.8254 0.6332 0.1009 0.063 Uiso 1 1 calc R
C236 C 0.85394(12) 0.57329(13) 0.11619(12) 0.0412(9) Uani 1 1 d .
H236 H 0.8432 0.5717 0.1372 0.049 Uiso 1 1 calc R
N241 N 0.95853(9) 0.44795(11) 0.08368(8) 0.0349(7) Uani 1 1 d .
N242 N 0.92866(9) 0.47358(10) 0.09448(8) 0.0315(6) Uani 1 1 d .
C243 C 0.92192(12) 0.50732(13) 0.07153(10) 0.0361(8) Uani 1 1 d .
C244 C 0.94668(13) 0.50223(16) 0.04575(12) 0.0465(10) Uani 1 1 d .
H244 H 0.9474 0.5210 0.0265 0.056 Uiso 1 1 calc R
C245 C 0.96985(13) 0.46421(15) 0.05425(11) 0.0437(9) Uani 1 1 d .
H245 H 0.9900 0.4517 0.0419 0.052 Uiso 1 1 calc R
C246 C 0.97319(11) 0.40701(13) 0.10071(10) 0.0362(8) Uani 1 1 d .
H24A H 0.9731 0.4110 0.1253 0.043 Uiso 1 1 calc R
H24B H 1.0018 0.4018 0.0965 0.043 Uiso 1 1 calc R
C251 C 0.94984(10) 0.24017(12) 0.10303(8) 0.0287(7) Uani 1 1 d .
C252 C 0.98218(11) 0.23600(13) 0.12753(9) 0.0350(8) Uani 1 1 d .
H252 H 0.9906 0.2068 0.1356 0.042 Uiso 1 1 calc R
C253 C 1.00323(12) 0.27441(14) 0.14105(10) 0.0379(8) Uani 1 1 d .
H253 H 1.0252 0.2709 0.1586 0.045 Uiso 1 1 calc R
C254 C 0.99242(11) 0.31735(13) 0.12920(9) 0.0341(8) Uani 1 1 d .
H254 H 1.0073 0.3430 0.1383 0.041 Uiso 1 1 calc R
C255 C 0.95906(10) 0.32284(12) 0.10345(9) 0.0298(7) Uani 1 1 d .
C256 C 0.93621(10) 0.28344(12) 0.09125(9) 0.0283(7) Uani 1 1 d .
C261 C 0.94789(10) 0.36549(13) 0.08931(9) 0.0323(8) Uani 1 1 d .
C262 C 0.91511(11) 0.36939(12) 0.06458(10) 0.0342(8) Uani 1 1 d .
H262 H 0.9084 0.3981 0.0547 0.041 Uiso 1 1 calc R
C263 C 0.89127(11) 0.33113(13) 0.05379(10) 0.0358(8) Uani 1 1 d .
H263 H 0.8678 0.3345 0.0377 0.043 Uiso 1 1 calc R
C264 C 0.90201(10) 0.28916(12) 0.06650(9) 0.0312(7) Uani 1 1 d .
H264 H 0.8863 0.2635 0.0586 0.037 Uiso 1 1 calc R
N311 N 1.05590(9) 0.19012(10) 0.07603(8) 0.0309(6) Uani 1 1 d .
C332 C 0.68661(10) 0.36822(12) 0.24061(9) 0.0301(7) Uani 1 1 d .
C333 C 0.71579(12) 0.39895(14) 0.25484(10) 0.0370(8) Uani 1 1 d .
H333 H 0.7141 0.4300 0.2487 0.044 Uiso 1 1 calc R
C334 C 0.74706(11) 0.38345(15) 0.27795(10) 0.0393(9) Uani 1 1 d .
H334 H 0.7678 0.4036 0.2874 0.047 Uiso 1 1 calc R
C335 C 0.74824(12) 0.33877(16) 0.28735(11) 0.0442(10) Uani 1 1 d .
H335 H 0.7693 0.3278 0.3036 0.053 Uiso 1 1 calc R
C336 C 0.71785(11) 0.30978(14) 0.27250(9) 0.0366(8) Uani 1 1 d .
H336 H 0.7187 0.2788 0.2790 0.044 Uiso 1 1 calc R
C312 C 1.05632(11) 0.23516(14) 0.07572(9) 0.0347(8) Uani 1 1 d U
C313 C 1.08422(12) 0.26015(15) 0.09694(11) 0.0426(9) Uani 1 1 d U
H313 H 1.0842 0.2923 0.0960 0.051 Uiso 1 1 calc R
C314 C 1.11215(13) 0.23727(18) 0.11960(13) 0.0548(12) Uani 1 1 d U
H314 H 1.1314 0.2536 0.1346 0.066 Uiso 1 1 calc R
C315 C 1.11191(13) 0.19068(17) 0.12022(12) 0.0513(11) Uani 1 1 d U
H315 H 1.1308 0.1745 0.1356 0.062 Uiso 1 1 calc R
C316 C 1.08332(12) 0.16793(15) 0.09781(10) 0.0422(9) Uani 1 1 d U
H316 H 1.0832 0.1358 0.0979 0.051 Uiso 1 1 calc R
N321 N 0.97196(9) 0.25720(10) 0.01513(7) 0.0281(6) Uani 1 1 d .
N322 N 0.99802(8) 0.22906(10) 0.03391(7) 0.0269(6) Uani 1 1 d .
C323 C 1.02443(10) 0.25628(12) 0.05180(9) 0.0300(7) Uani 1 1 d .
C324 C 1.01675(11) 0.30162(13) 0.04429(9) 0.0340(8) Uani 1 1 d .
H324 H 1.0317 0.3272 0.0534 0.041 Uiso 1 1 calc R
C325 C 0.98257(11) 0.30112(12) 0.02060(9) 0.0324(7) Uani 1 1 d .
H325 H 0.9690 0.3267 0.0101 0.039 Uiso 1 1 calc R
C326 C 0.93995(10) 0.24081(12) -0.00981(8) 0.0262(6) Uani 1 1 d .
H32A H 0.9175 0.2632 -0.0123 0.031 Uiso 1 1 calc R
H32B H 0.9290 0.2123 -0.0015 0.031 Uiso 1 1 calc R
N331 N 0.68780(8) 0.32386(10) 0.24964(7) 0.0299(6) Uani 1 1 d .
N341 N 0.89918(9) 0.13209(11) -0.17917(7) 0.0328(6) Uani 1 1 d .
N342 N 0.63070(8) 0.34674(10) 0.19952(7) 0.0280(6) Uani 1 1 d .
C343 C 0.65320(11) 0.38065(12) 0.21510(9) 0.0309(7) Uani 1 1 d .
C344 C 0.86192(12) 0.07734(13) -0.20383(10) 0.0366(8) Uani 1 1 d .
H344 H 0.8514 0.0484 -0.2106 0.044 Uiso 1 1 calc R
C345 C 0.89522(12) 0.08680(14) -0.18085(10) 0.0395(9) Uani 1 1 d .
H345 H 0.9124 0.0653 -0.1684 0.047 Uiso 1 1 calc R
C346 C 0.92931(10) 0.15694(12) -0.15695(9) 0.0297(7) Uani 1 1 d .
H34A H 0.9369 0.1847 -0.1687 0.036 Uiso 1 1 calc R
H34B H 0.9541 0.1381 -0.1521 0.036 Uiso 1 1 calc R
C351 C 0.95322(10) 0.23223(11) -0.04413(8) 0.0257(6) Uani 1 1 d .
C352 C 0.99017(10) 0.24738(12) -0.05191(9) 0.0289(7) Uani 1 1 d .
H352 H 1.0073 0.2644 -0.0357 0.035 Uiso 1 1 calc R
C353 C 1.00307(11) 0.23798(12) -0.08361(9) 0.0312(7) Uani 1 1 d .
H353 H 1.0285 0.2492 -0.0888 0.037 Uiso 1 1 calc R
C354 C 0.97879(11) 0.21254(12) -0.10695(9) 0.0302(7) Uani 1 1 d .
H354 H 0.9882 0.2052 -0.1279 0.036 Uiso 1 1 calc R
C355 C 0.94008(10) 0.19712(11) -0.10026(8) 0.0262(7) Uani 1 1 d .
C356 C 0.92689(10) 0.20794(11) -0.06836(8) 0.0255(6) Uani 1 1 d .
C361 C 0.91408(10) 0.17022(12) -0.12366(8) 0.0274(7) Uani 1 1 d .
C362 C 0.87754(10) 0.15513(12) -0.11535(9) 0.0306(7) Uani 1 1 d .
H362 H 0.8611 0.1361 -0.1306 0.037 Uiso 1 1 calc R
C363 C 0.86384(10) 0.16735(12) -0.08453(9) 0.0320(7) Uani 1 1 d .
H363 H 0.8378 0.1575 -0.0797 0.038 Uiso 1 1 calc R
C364 C 0.88738(10) 0.19294(12) -0.06163(8) 0.0279(7) Uani 1 1 d .
H364 H 0.8776 0.2010 -0.0410 0.033 Uiso 1 1 calc R
N411 N 0.70258(12) 0.55597(15) -0.07265(9) 0.0530(10) Uani 1 1 d .
C412 C 0.70674(11) 0.52057(17) -0.05134(9) 0.0421(10) Uani 1 1 d U
C413 C 0.68735(12) 0.5191(2) -0.02197(10) 0.0552(13) Uani 1 1 d U
H413 H 0.6899 0.4930 -0.0079 0.066 Uiso 1 1 calc R
C414 C 0.66537(15) 0.5541(3) -0.01378(12) 0.0752(18) Uani 1 1 d U
H414 H 0.6518 0.5533 0.0059 0.090 Uiso 1 1 calc R
C415 C 0.66271(19) 0.5916(3) -0.03444(14) 0.094(2) Uani 1 1 d U
H415 H 0.6488 0.6179 -0.0284 0.113 Uiso 1 1 calc R
C416 C 0.68050(18) 0.5906(2) -0.06409(12) 0.0756(19) Uani 1 1 d U
H416 H 0.6767 0.6158 -0.0789 0.091 Uiso 1 1 calc R
N421 N 0.78009(10) 0.45458(11) -0.08578(8) 0.0364(7) Uani 1 1 d .
N422 N 0.75523(8) 0.49148(11) -0.08605(8) 0.0314(6) Uani 1 1 d .
C423 C 0.73400(11) 0.48500(15) -0.05952(9) 0.0367(8) Uani 1 1 d .
C424 C 0.74508(13) 0.44445(15) -0.04301(10) 0.0436(10) Uani 1 1 d .
H424 H 0.7343 0.4321 -0.0240 0.052 Uiso 1 1 calc R
C425 C 0.77450(13) 0.42626(15) -0.05984(11) 0.0439(10) Uani 1 1 d .
H425 H 0.7886 0.3987 -0.0545 0.053 Uiso 1 1 calc R
C426 C 0.80630(11) 0.44528(14) -0.11167(10) 0.0365(8) Uani 1 1 d .
H42A H 0.8317 0.4309 -0.1011 0.044 Uiso 1 1 calc R
H42B H 0.8137 0.4742 -0.1218 0.044 Uiso 1 1 calc R
C431 C 0.78632(11) 0.41490(13) -0.13906(10) 0.0359(8) Uani 1 1 d .
C432 C 0.74687(12) 0.40124(14) -0.13977(11) 0.0403(9) Uani 1 1 d .
H432 H 0.7317 0.4111 -0.1223 0.048 Uiso 1 1 calc R
C433 C 0.72767(12) 0.37292(15) -0.16559(12) 0.0456(10) Uani 1 1 d .
H433 H 0.6999 0.3646 -0.1657 0.055 Uiso 1 1 calc R
C434 C 0.75074(11) 0.14233(14) 0.19025(11) 0.0388(9) Uani 1 1 d .
H434 H 0.7638 0.1611 0.2076 0.047 Uiso 1 1 calc R
C435 C 0.70918(11) 0.13069(12) 0.19047(9) 0.0319(7) Uani 1 1 d .
C436 C 0.80944(10) 0.39866(12) -0.16455(9) 0.0316(7) Uani 1 1 d .
C441 C 0.68543(11) 0.14749(12) 0.21531(10) 0.0338(8) Uani 1 1 d .
C442 C 0.64514(11) 0.13578(12) 0.21422(10) 0.0332(7) Uani 1 1 d .
H442 H 0.6292 0.1479 0.2304 0.040 Uiso 1 1 calc R
C443 C 0.87276(11) 0.39428(13) -0.18904(10) 0.0377(8) Uani 1 1 d .
H443 H 0.9005 0.4030 -0.1890 0.045 Uiso 1 1 calc R
C444 C 0.85114(10) 0.41100(12) -0.16487(10) 0.0326(7) Uani 1 1 d .
H444 H 0.8639 0.4310 -0.1481 0.039 Uiso 1 1 calc R
N511 N 0.71209(12) 0.61286(13) -0.13544(9) 0.0457(8) Uani 1 1 d .
C512 C 0.73332(18) 0.65013(17) -0.12585(11) 0.0571(13) Uani 1 1 d .
C513 C 0.7205(2) 0.69382(18) -0.13423(12) 0.080(2) Uani 1 1 d .
H513 H 0.7368 0.7196 -0.1277 0.096 Uiso 1 1 calc R
C514 C 0.6807(2) 0.6974(2) -0.15358(13) 0.079(2) Uani 1 1 d .
H514 H 0.6693 0.7265 -0.1587 0.095 Uiso 1 1 calc R
C515 C 0.65970(18) 0.66006(19) -0.16442(12) 0.0618(14) Uani 1 1 d .
H515 H 0.6342 0.6626 -0.1782 0.074 Uiso 1 1 calc R
C516 C 0.67575(14) 0.61780(17) -0.15521(11) 0.0485(11) Uani 1 1 d .
H516 H 0.6609 0.5915 -0.1630 0.058 Uiso 1 1 calc R
N521 N 0.81535(13) 0.60154(14) -0.07299(10) 0.0526(9) Uani 1 1 d .
N522 N 0.77824(12) 0.59987(12) -0.09181(8) 0.0445(8) Uani 1 1 d .
C523 C 0.77178(19) 0.64207(16) -0.10383(12) 0.0620(14) Uani 1 1 d .
C524 C 0.8046(2) 0.6698(2) -0.09296(15) 0.085(2) Uani 1 1 d .
H524 H 0.8083 0.7006 -0.0987 0.102 Uiso 1 1 calc R
C525 C 0.8304(2) 0.6433(2) -0.07222(15) 0.081(2) Uani 1 1 d .
H525 H 0.8549 0.6530 -0.0594 0.097 Uiso 1 1 calc R
C526 C 0.82974(15) 0.56272(16) -0.05222(10) 0.0486(10) Uani 1 1 d .
H52A H 0.8596 0.5655 -0.0459 0.058 Uiso 1 1 calc R
H52B H 0.8246 0.5348 -0.0657 0.058 Uiso 1 1 calc R
C531 C 0.80945(13) 0.55856(14) -0.02056(10) 0.0421(9) Uani 1 1 d .
C532 C 0.78414(15) 0.59120(16) -0.01037(11) 0.0513(11) Uani 1 1 d .
H532 H 0.7786 0.6174 -0.0239 0.062 Uiso 1 1 calc R
C533 C 0.76629(14) 0.58672(15) 0.01951(11) 0.0496(11) Uani 1 1 d .
H533 H 0.7484 0.6096 0.0257 0.060 Uiso 1 1 calc R
C534 C 0.77431(12) 0.54987(14) 0.03997(10) 0.0405(9) Uani 1 1 d .
H534 H 0.7622 0.5473 0.0603 0.049 Uiso 1 1 calc R
C535 C 0.81849(12) 0.51966(13) 0.00023(9) 0.0360(8) Uani 1 1 d .
C541 C 0.85151(12) 0.44681(14) 0.01022(10) 0.0400(9) Uani 1 1 d .
H541 H 0.8677 0.4229 0.0031 0.048 Uiso 1 1 calc R
C542 C 0.84446(12) 0.48462(14) -0.00961(10) 0.0382(8) Uani 1 1 d .
H542 H 0.8568 0.4875 -0.0298 0.046 Uiso 1 1 calc R
N611 N 0.95212(9) 0.52579(11) 0.15670(8) 0.0361(7) Uani 1 1 d .
C612 C 0.94740(11) 0.55152(14) 0.18364(11) 0.0393(9) Uani 1 1 d .
C613 C 0.97669(12) 0.58178(16) 0.19754(13) 0.0522(12) Uani 1 1 d .
H613 H 0.9727 0.5986 0.2172 0.063 Uiso 1 1 calc R
C614 C 1.01207(13) 0.58728(18) 0.18231(15) 0.0619(14) Uani 1 1 d .
H614 H 1.0324 0.6083 0.1911 0.074 Uiso 1 1 calc R
C615 C 1.01732(13) 0.56171(17) 0.15414(14) 0.0565(13) Uani 1 1 d .
H615 H 1.0409 0.5653 0.1429 0.068 Uiso 1 1 calc R
C616 C 0.98706(12) 0.53054(16) 0.14266(12) 0.0470(10) Uani 1 1 d .
H616 H 0.9912 0.5117 0.1241 0.056 Uiso 1 1 calc R
N621 N 0.84763(9) 0.52115(10) 0.19774(8) 0.0308(6) Uani 1 1 d .
N622 N 0.88125(9) 0.51654(10) 0.18157(8) 0.0330(7) Uani 1 1 d .
C623 C 0.90834(11) 0.54603(12) 0.19711(10) 0.0336(8) Uani 1 1 d .
C624 C 0.89206(12) 0.56910(13) 0.22295(10) 0.0382(8) Uani 1 1 d .
H624 H 0.9050 0.5914 0.2377 0.046 Uiso 1 1 calc R
C625 C 0.85321(12) 0.55228(13) 0.22224(10) 0.0381(8) Uani 1 1 d .
H625 H 0.8337 0.5612 0.2366 0.046 Uiso 1 1 calc R
C626 C 0.81097(11) 0.49418(12) 0.18769(10) 0.0332(8) Uani 1 1 d .
H62A H 0.8058 0.4933 0.1627 0.040 Uiso 1 1 calc R
H62B H 0.7873 0.5092 0.1960 0.040 Uiso 1 1 calc R
C631 C 0.81411(10) 0.44633(12) 0.20102(9) 0.0294(7) Uani 1 1 d .
C632 C 0.84613(11) 0.43066(12) 0.22283(9) 0.0305(7) Uani 1 1 d .
H632 H 0.8678 0.4506 0.2307 0.037 Uiso 1 1 calc R
C633 C 0.84757(11) 0.38538(14) 0.23384(9) 0.0344(8) Uani 1 1 d .
H633 H 0.8698 0.3754 0.2494 0.041 Uiso 1 1 calc R
C634 C 0.81730(10) 0.35546(13) 0.22240(9) 0.0307(7) Uani 1 1 d .
H634 H 0.8187 0.3250 0.2300 0.037 Uiso 1 1 calc R
C635 C 0.78391(10) 0.37003(11) 0.19927(8) 0.0259(6) Uani 1 1 d .
C636 C 0.78149(10) 0.41654(11) 0.18916(9) 0.0275(7) Uani 1 1 d .
C641 C 0.75206(10) 0.33936(11) 0.18536(8) 0.0266(7) Uani 1 1 d .
C642 C 0.72112(10) 0.35518(12) 0.16255(9) 0.0312(7) Uani 1 1 d .
H642 H 0.7011 0.3346 0.1525 0.037 Uiso 1 1 calc R
C643 C 0.71808(10) 0.40140(13) 0.15349(10) 0.0335(8) Uani 1 1 d .
H643 H 0.6957 0.4118 0.1382 0.040 Uiso 1 1 calc R
C644 C 0.74751(10) 0.43119(12) 0.16682(9) 0.0313(7) Uani 1 1 d .
H644 H 0.7450 0.4623 0.1609 0.038 Uiso 1 1 calc R
N711 N 0.92037(9) 0.42782(11) 0.16572(8) 0.0341(7) Uani 1 1 d .
C712 C 0.89755(11) 0.39076(13) 0.15902(9) 0.0324(7) Uani 1 1 d .
C713 C 0.90805(14) 0.34897(15) 0.17354(10) 0.0447(10) Uani 1 1 d .
H713 H 0.8914 0.3231 0.1684 0.054 Uiso 1 1 calc R
C714 C 0.94401(16) 0.34638(17) 0.19607(11) 0.0536(12) Uani 1 1 d .
H714 H 0.9525 0.3184 0.2063 0.064 Uiso 1 1 calc R
C715 C 0.96694(16) 0.38488(19) 0.20327(11) 0.0572(13) Uani 1 1 d .
H715 H 0.9914 0.3837 0.2185 0.069 Uiso 1 1 calc R
C716 C 0.95407(13) 0.42502(17) 0.18813(10) 0.0467(10) Uani 1 1 d .
H716 H 0.9695 0.4516 0.1937 0.056 Uiso 1 1 calc R
N721 N 0.81459(9) 0.43658(10) 0.10611(8) 0.0303(6) Uani 1 1 d .
N722 N 0.85153(8) 0.43934(9) 0.12463(7) 0.0257(6) Uani 1 1 d .
C723 C 0.85970(11) 0.39726(11) 0.13611(9) 0.0294(7) Uani 1 1 d .
C724 C 0.82884(12) 0.36724(13) 0.12516(10) 0.0367(8) Uani 1 1 d .
H724 H 0.8277 0.3358 0.1298 0.044 Uiso 1 1 calc R
C725 C 0.79998(11) 0.39346(13) 0.10595(10) 0.0364(8) Uani 1 1 d .
H725 H 0.7746 0.3833 0.0947 0.044 Uiso 1 1 calc R
C726 C 0.79600(10) 0.47350(12) 0.08595(9) 0.0312(7) Uani 1 1 d .
H72A H 0.8019 0.5023 0.0983 0.037 Uiso 1 1 calc R
H72B H 0.7661 0.4693 0.0826 0.037 Uiso 1 1 calc R
C731 C 0.81144(10) 0.47656(12) 0.05175(9) 0.0309(7) Uani 1 1 d .
C732 C 0.80084(11) 0.51533(12) 0.03074(9) 0.0331(8) Uani 1 1 d .
C733 C 0.83499(11) 0.44310(13) 0.04087(10) 0.0353(8) Uani 1 1 d .
H733 H 0.8403 0.4167 0.0543 0.042 Uiso 1 1 calc R
N811 N 0.59987(9) 0.29803(12) 0.25581(8) 0.0365(7) Uani 1 1 d .
C812 C 0.59862(11) 0.26771(16) 0.28119(9) 0.0398(9) Uani 1 1 d .
C813 C 0.57168(13) 0.27377(19) 0.30555(11) 0.0513(11) Uani 1 1 d .
H813 H 0.5705 0.2518 0.3228 0.062 Uiso 1 1 calc R
C814 C 0.54731(14) 0.3110(2) 0.30451(12) 0.0596(14) Uani 1 1 d .
H814 H 0.5299 0.3158 0.3215 0.071 Uiso 1 1 calc R
C815 C 0.54815(13) 0.3419(2) 0.27848(12) 0.0581(14) Uani 1 1 d .
H815 H 0.5311 0.3679 0.2770 0.070 Uiso 1 1 calc R
C816 C 0.57442(12) 0.33393(18) 0.25472(10) 0.0467(10) Uani 1 1 d .
H816 H 0.5746 0.3548 0.2366 0.056 Uiso 1 1 calc R
N821 N 0.67765(10) 0.19398(11) 0.26541(8) 0.0370(7) Uani 1 1 d .
N822 N 0.65289(9) 0.22979(11) 0.25741(8) 0.0334(7) Uani 1 1 d .
C823 C 0.62738(12) 0.23070(14) 0.28182(9) 0.0387(9) Uani 1 1 d .
C824 C 0.63638(14) 0.19572(16) 0.30497(11) 0.0473(10) Uani 1 1 d .
H824 H 0.6231 0.1890 0.3242 0.057 Uiso 1 1 calc R
C825 C 0.66851(15) 0.17316(15) 0.29388(11) 0.0482(11) Uani 1 1 d .
H825 H 0.6820 0.1475 0.3043 0.058 Uiso 1 1 calc R
C826 C 0.70592(12) 0.17838(14) 0.24277(10) 0.0390(8) Uani 1 1 d .
H82A H 0.7286 0.1619 0.2560 0.047 Uiso 1 1 calc R
H82B H 0.7176 0.2048 0.2321 0.047 Uiso 1 1 calc R
N911 N 0.60457(9) 0.24301(10) 0.18961(7) 0.0312(6) Uani 1 1 d .
C912 C 0.62011(11) 0.22713(11) 0.16226(9) 0.0290(7) Uani 1 1 d .
C913 C 0.59734(13) 0.20088(12) 0.13776(9) 0.0368(8) Uani 1 1 d .
H913 H 0.6090 0.1905 0.1185 0.044 Uiso 1 1 calc R
C914 C 0.55780(13) 0.19033(14) 0.14196(10) 0.0435(10) Uani 1 1 d .
H914 H 0.5416 0.1726 0.1256 0.052 Uiso 1 1 calc R
C915 C 0.54153(13) 0.20613(15) 0.17087(11) 0.0462(10) Uani 1 1 d .
H915 H 0.5143 0.1991 0.1744 0.055 Uiso 1 1 calc R
C916 C 0.56610(12) 0.23206(15) 0.19399(10) 0.0392(9) Uani 1 1 d .
H916 H 0.5554 0.2425 0.2137 0.047 Uiso 1 1 calc R
N921 N 0.72227(9) 0.26350(10) 0.17767(7) 0.0292(6) Uani 1 1 d .
N922 N 0.68362(8) 0.26126(10) 0.18577(7) 0.0268(6) Uani 1 1 d .
C923 C 0.66305(11) 0.23811(11) 0.16016(8) 0.0279(7) Uani 1 1 d .
C924 C 0.68771(12) 0.22652(13) 0.13579(9) 0.0366(8) Uani 1 1 d .
H924 H 0.6801 0.2106 0.1153 0.044 Uiso 1 1 calc R
C925 C 0.72562(12) 0.24301(13) 0.14767(10) 0.0349(8) Uani 1 1 d .
H925 H 0.7497 0.2405 0.1369 0.042 Uiso 1 1 calc R
C926 C 0.75441(10) 0.29039(11) 0.19641(9) 0.0287(7) Uani 1 1 d .
H92A H 0.7813 0.2778 0.1928 0.034 Uiso 1 1 calc R
H92B H 0.7519 0.2886 0.2209 0.034 Uiso 1 1 calc R
B11 B 0.20261(11) 0.23410(13) 0.19352(9) 0.105(3) Uiso 1 1 d D
F12 F 0.24199(14) 0.22146(18) 0.18772(14) 0.154(2) Uiso 1 1 d D
F13 F 0.20293(18) 0.2465(2) 0.22744(12) 0.178(3) Uiso 1 1 d D
F14 F 0.17592(15) 0.19766(17) 0.18620(14) 0.158(2) Uiso 1 1 d D
F15 F 0.18964(16) 0.27075(16) 0.17271(13) 0.152(2) Uiso 1 1 d D
B21 B 0.35258(9) 0.72519(10) 0.16115(8) 0.0569(13) Uiso 1 1 d D
F22 F 0.38974(13) 0.74482(16) 0.17304(13) 0.171(2) Uiso 1 1 d D
F23 F 0.35944(13) 0.68530(13) 0.14445(10) 0.1156(15) Uiso 1 1 d D
F24 F 0.33119(13) 0.71573(15) 0.18824(10) 0.1280(17) Uiso 1 1 d D
F25 F 0.33004(14) 0.75473(15) 0.13927(11) 0.1420(19) Uiso 1 1 d D
B31 B 0.13409(7) 0.66024(8) 0.04759(6) 0.0414(10) Uiso 1 1 d D
F32 F 0.16755(9) 0.65416(12) 0.02993(9) 0.0933(11) Uiso 1 1 d D
F33 F 0.13348(11) 0.70459(11) 0.05894(10) 0.1133(14) Uiso 1 1 d D
F34 F 0.09865(10) 0.65156(12) 0.02598(9) 0.0992(12) Uiso 1 1 d D
F35 F 0.13683(12) 0.63089(13) 0.07482(9) 0.1255(16) Uiso 1 1 d D
B41 B 0.67556(6) 0.45219(7) 0.06540(5) 0.0427(10) Uiso 1 1 d D
F42 F 0.69489(8) 0.49400(8) 0.07042(7) 0.0772(9) Uiso 1 1 d D
F43 F 0.70470(6) 0.41783(7) 0.06889(6) 0.0482(6) Uiso 1 1 d D
F44 F 0.64839(7) 0.44616(8) 0.08923(6) 0.0572(7) Uiso 1 1 d D
F45 F 0.65412(8) 0.45080(9) 0.03305(6) 0.0716(8) Uiso 1 1 d D
B51 B 0.78563(11) 0.04905(12) 0.28870(9) 0.103(3) Uiso 1 1 d D
F52 F 0.81983(15) 0.0700(2) 0.28149(17) 0.223(4) Uiso 1 1 d D
F53 F 0.78440(19) 0.0497(2) 0.32242(12) 0.193(3) Uiso 1 1 d D
F54 F 0.78571(16) 0.00585(15) 0.27786(14) 0.153(2) Uiso 1 1 d D
F55 F 0.75274(10) 0.07065(11) 0.27313(9) 0.0795(9) Uiso 1 1 d D
B61 B 0.98969(6) 0.06286(6) 0.65099(5) 0.0359(9) Uiso 1 1 d D
F62 F 1.02325(6) 0.05774(7) 0.63329(5) 0.0487(6) Uiso 1 1 d D
F63 F 1.00200(6) 0.08370(7) 0.68188(5) 0.0462(6) Uiso 1 1 d D
F64 F 0.96042(7) 0.08948(9) 0.63218(6) 0.0802(9) Uiso 1 1 d D
F65 F 0.97325(7) 0.02054(7) 0.65648(6) 0.0580(7) Uiso 1 1 d D
O11 O 0.71157(17) 0.36353(19) 0.01243(14) 0.1000(15) Uiso 1 1 d D
C12 C 0.7519(2) 0.3473(3) 0.0205(2) 0.105(2) Uiso 1 1 d D
H12C H 0.7692 0.3716 0.0310 0.158 Uiso 1 1 calc R
H12D H 0.7625 0.3373 -0.0002 0.158 Uiso 1 1 calc R
H12E H 0.7519 0.3218 0.0362 0.158 Uiso 1 1 calc R
O21 O 0.0603(3) 0.4764(4) 0.2140(3) 0.105(3) Uiso 0.50 1 d PD
C22 C 0.0486(4) 0.4565(4) 0.1811(3) 0.066(3) Uiso 0.50 1 d PD
H22C H 0.0512 0.4236 0.1827 0.099 Uiso 0.50 1 calc PR
H22D H 0.0663 0.4681 0.1651 0.099 Uiso 0.50 1 calc PR
H22E H 0.0202 0.4645 0.1733 0.099 Uiso 0.50 1 calc PR
O31 O 0.65799(12) 0.29786(13) 0.98540(10) 0.0658(9) Uiso 1 1 d D
C32 C 0.6784(2) 0.2584(3) 0.9993(2) 0.100(2) Uiso 1 1 d D
H32C H 0.7022 0.2523 0.9875 0.149 Uiso 1 1 calc R
H32D H 0.6597 0.2325 0.9965 0.149 Uiso 1 1 calc R
H32E H 0.6874 0.2632 1.0234 0.149 Uiso 1 1 calc R
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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N211 Ni1 N311 92.03(11) . .
N211 Ni1 N122 89.89(11) . .
N311 Ni1 N122 169.80(11) . .
N211 Ni1 N322 169.17(11) . .
N311 Ni1 N322 77.42(11) . .
N122 Ni1 N322 100.93(10) . .
N211 Ni1 N111 94.61(11) . .
N311 Ni1 N111 92.65(12) . .
N122 Ni1 N111 77.21(11) . .
N322 Ni1 N111 88.40(11) . .
N211 Ni1 N222 77.73(11) . .
N311 Ni1 N222 89.34(11) . .
N122 Ni1 N222 100.86(10) . .
N322 Ni1 N222 99.44(11) . .
N111 Ni1 N222 172.15(11) . .
N131 Ni2 N411 173.02(14) . .
N131 Ni2 N522 90.98(14) . .
N411 Ni2 N522 90.88(17) . .
N131 Ni2 N511 93.66(13) . .
N411 Ni2 N511 93.31(14) . .
N522 Ni2 N511 77.87(14) . .
N131 Ni2 N142 78.19(12) . 7_655
N411 Ni2 N142 101.56(15) . 7_655
N522 Ni2 N142 162.30(12) . 7_655
N511 Ni2 N142 88.78(14) . 7_655
N131 Ni2 N422 95.07(12) . .
N411 Ni2 N422 77.96(13) . .
N522 Ni2 N422 101.86(12) . .
N511 Ni2 N422 171.27(13) . .
N142 Ni2 N422 93.09(12) 7_655 .
N711 Ni3 N231 175.60(12) . .
N711 Ni3 N622 92.12(12) . .
N231 Ni3 N622 91.35(13) . .
N711 Ni3 N242 98.65(12) . .
N231 Ni3 N242 78.62(13) . .
N622 Ni3 N242 162.81(12) . .
N711 Ni3 N611 95.16(13) . .
N231 Ni3 N611 88.22(12) . .
N622 Ni3 N611 77.86(12) . .
N242 Ni3 N611 87.81(12) . .
N711 Ni3 N722 77.84(11) . .
N231 Ni3 N722 98.82(11) . .
N622 Ni3 N722 101.16(11) . .
N242 Ni3 N722 94.21(11) . .
N611 Ni3 N722 172.93(12) . .
N911 Ni4 N331 172.38(12) . .
N911 Ni4 N822 91.23(12) . .
N331 Ni4 N822 93.05(12) . .
N911 Ni4 N342 98.94(11) . .
N331 Ni4 N342 78.45(12) . .
N822 Ni4 N342 163.18(12) . .
N911 Ni4 N811 95.13(12) . .
N331 Ni4 N811 91.94(11) . .
N822 Ni4 N811 78.00(13) . .
N342 Ni4 N811 87.72(12) . .
N911 Ni4 N922 78.27(11) . .
N331 Ni4 N922 94.74(11) . .
N822 Ni4 N922 100.37(12) . .
N342 Ni4 N922 94.82(11) . .
N811 Ni4 N922 173.21(11) . .
C116 N111 C112 118.3(3) . .
C116 N111 Ni1 126.9(3) . .
C112 N111 Ni1 114.8(2) . .
N111 C112 C113 121.8(3) . .
N111 C112 C123 115.6(3) . .
C113 C112 C123 122.4(3) . .
C114 C113 C112 118.8(4) . .
C114 C113 H113 120.6 . .
C112 C113 H113 120.6 . .
C113 C114 C115 119.3(4) . .
C113 C114 H114 120.4 . .
C115 C114 H114 120.4 . .
C114 C115 C116 119.2(4) . .
C114 C115 H115 120.4 . .
C116 C115 H115 120.4 . .
N111 C116 C115 122.4(4) . .
N111 C116 H116 118.8 . .
C115 C116 H116 118.8 . .
N122 N121 C125 110.8(3) . .
N122 N121 C126 121.9(3) . .
C125 N121 C126 127.2(3) . .
N121 N122 C123 105.5(3) . .
N121 N122 Ni1 140.2(2) . .
C123 N122 Ni1 113.8(2) . .
N122 C123 C124 110.6(3) . .
N122 C123 C112 117.2(3) . .
C124 C123 C112 131.9(3) . .
C125 C124 C123 105.4(3) . .
C125 C124 H124 127.3 . .
C123 C124 H124 127.3 . .
C124 C125 N121 107.7(3) . .
C124 C125 H125 126.2 . .
N121 C125 H125 126.2 . .
N121 C126 C151 113.7(3) . .
N121 C126 H12A 108.8 . .
C151 C126 H12A 108.8 . .
N121 C126 H12B 108.8 . .
C151 C126 H12B 108.8 . .
H12A C126 H12B 107.7 . .
C136 N131 C132 118.5(3) . 7_655
C136 N131 Ni2 126.1(3) . .
C132 N131 Ni2 115.2(2) 7_655 .
N131 C132 C133 122.1(4) 7_655 .
N131 C132 C143 115.1(3) 7_655 .
C133 C132 C143 122.8(4) . .
C132 C133 C134 118.7(4) . .
C132 C133 H133 120.7 . .
C134 C133 H133 120.7 . .
C135 C134 C133 119.5(4) 7_655 .
C135 C134 H134 120.3 7_655 .
C133 C134 H134 120.3 . .
C134 C135 C136 118.4(4) 7_655 .
C134 C135 H135 120.8 7_655 .
C136 C135 H135 120.8 . .
N131 C136 C135 122.8(4) . .
N131 C136 H136 118.6 . .
C135 C136 H136 118.6 . .
C145 N141 N142 110.6(4) . .
C145 N141 C146 128.1(4) . .
N142 N141 C146 120.9(4) . .
C143 N142 N141 104.9(3) . .
C143 N142 Ni2 113.3(2) . 7_655
N141 N142 Ni2 140.7(3) . 7_655
N142 C143 C144 112.1(4) . .
N142 C143 C132 117.5(3) . .
C144 C143 C132 130.3(4) . .
C145 C144 C143 103.2(4) . .
C145 C144 H144 128.4 . .
C143 C144 H144 128.4 . .
N141 C145 C144 109.1(4) . .
N141 C145 H145 125.4 . .
C144 C145 H145 125.4 . .
N141 C146 C161 112.0(4) . .
N141 C146 H14A 109.2 . .
C161 C146 H14A 109.2 . .
N141 C146 H14B 109.2 . .
C161 C146 H14B 109.2 . .
H14A C146 H14B 107.9 . .
C152 C151 C156 120.5(3) . .
C152 C151 C126 122.3(3) . .
C156 C151 C126 117.2(3) . .
C151 C152 C153 120.6(3) . .
C151 C152 H152 119.7 . .
C153 C152 H152 119.7 . .
C154 C153 C152 120.6(3) . .
C154 C153 H153 119.7 . .
C152 C153 H153 119.7 . .
C153 C154 C155 120.8(3) . .
C153 C154 H154 119.6 . .
C155 C154 H154 119.6 . .
C161 C155 C156 119.6(3) . .
C161 C155 C154 122.4(3) . .
C156 C155 C154 117.9(3) . .
C151 C156 C155 119.5(3) . .
C151 C156 C164 122.2(3) . .
C155 C156 C164 118.2(3) . .
C162 C161 C155 119.8(4) . .
C162 C161 C146 120.3(4) . .
C155 C161 C146 119.9(4) . .
C163 C162 C161 120.8(4) . .
C163 C162 H162 119.6 . .
C161 C162 H162 119.6 . .
C164 C163 C162 120.6(4) . .
C164 C163 H163 119.7 . .
C162 C163 H163 119.7 . .
C163 C164 C156 120.8(4) . .
C163 C164 H164 119.6 . .
C156 C164 H164 119.6 . .
C212 N211 C216 117.7(3) . .
C212 N211 Ni1 115.8(2) . .
C216 N211 Ni1 126.3(3) . .
N211 C212 C213 123.0(3) . .
N211 C212 C223 114.9(3) . .
C213 C212 C223 122.0(3) . .
C214 C213 C212 118.8(4) . .
C214 C213 H213 120.6 . .
C212 C213 H213 120.6 . .
C215 C214 C213 118.8(4) . .
C215 C214 H214 120.6 . .
C213 C214 H214 120.6 . .
C214 C215 C216 119.5(4) . .
C214 C215 H215 120.2 . .
C216 C215 H215 120.2 . .
N211 C216 C215 122.2(4) . .
N211 C216 H216 118.9 . .
C215 C216 H216 118.9 . .
N222 N221 C225 111.8(3) . .
N222 N221 C226 121.7(3) . .
C225 N221 C226 126.5(3) . .
C223 N222 N221 104.7(3) . .
C223 N222 Ni1 112.4(2) . .
N221 N222 Ni1 142.1(2) . .
N222 C223 C224 111.3(3) . .
N222 C223 C212 118.4(3) . .
C224 C223 C212 130.3(3) . .
C225 C224 C223 104.5(3) . .
C225 C224 H224 127.7 . .
C223 C224 H224 127.7 . .
N221 C225 C224 107.7(3) . .
N221 C225 H225 126.2 . .
C224 C225 H225 126.2 . .
N221 C226 C251 113.8(3) . .
N221 C226 H22A 108.8 . .
C251 C226 H22A 108.8 . .
N221 C226 H22B 108.8 . .
C251 C226 H22B 108.8 . .
H22A C226 H22B 107.7 . .
C236 N231 C232 118.7(3) . .
C236 N231 Ni3 126.4(3) . .
C232 N231 Ni3 114.8(3) . .
N231 C232 C233 122.4(4) . .
N231 C232 C243 115.6(3) . .
C233 C232 C243 122.0(4) . .
C232 C233 C234 118.6(5) . .
C232 C233 H233 120.7 . .
C234 C233 H233 120.7 . .
C235 C234 C233 119.4(4) . .
C235 C234 H234 120.3 . .
C233 C234 H234 120.3 . .
C234 C235 C236 119.0(4) . .
C234 C235 H235 120.5 . .
C236 C235 H235 120.5 . .
N231 C236 C235 122.0(4) . .
N231 C236 H236 119.0 . .
C235 C236 H236 119.0 . .
N242 N241 C245 111.3(3) . .
N242 N241 C246 122.4(3) . .
C245 N241 C246 126.2(3) . .
C243 N242 N241 105.3(3) . .
C243 N242 Ni3 112.5(3) . .
N241 N242 Ni3 140.3(3) . .
N242 C243 C244 110.8(4) . .
N242 C243 C232 118.1(4) . .
C244 C243 C232 130.9(4) . .
C245 C244 C243 105.3(4) . .
C245 C244 H244 127.3 . .
C243 C244 H244 127.3 . .
N241 C245 C244 107.3(4) . .
N241 C245 H245 126.4 . .
C244 C245 H245 126.4 . .
N241 C246 C261 113.3(3) . .
N241 C246 H24A 108.9 . .
C261 C246 H24A 108.9 . .
N241 C246 H24B 108.9 . .
C261 C246 H24B 108.9 . .
H24A C246 H24B 107.7 . .
C252 C251 C256 120.6(3) . .
C252 C251 C226 122.0(3) . .
C256 C251 C226 117.4(3) . .
C251 C252 C253 120.7(3) . .
C251 C252 H252 119.7 . .
C253 C252 H252 119.7 . .
C254 C253 C252 121.0(3) . .
C254 C253 H253 119.5 . .
C252 C253 H253 119.5 . .
C253 C254 C255 119.7(3) . .
C253 C254 H254 120.1 . .
C255 C254 H254 120.1 . .
C261 C255 C254 122.2(3) . .
C261 C255 C256 119.1(3) . .
C254 C255 C256 118.7(3) . .
C264 C256 C251 122.2(3) . .
C264 C256 C255 118.6(3) . .
C251 C256 C255 119.1(3) . .
C262 C261 C255 120.3(3) . .
C262 C261 C246 120.1(3) . .
C255 C261 C246 119.6(3) . .
C261 C262 C263 120.7(3) . .
C261 C262 H262 119.7 . .
C263 C262 H262 119.7 . .
C264 C263 C262 120.1(3) . .
C264 C263 H263 119.9 . .
C262 C263 H263 119.9 . .
C263 C264 C256 120.9(3) . .
C263 C264 H264 119.5 . .
C256 C264 H264 119.5 . .
C312 N311 C316 119.1(3) . .
C312 N311 Ni1 115.2(2) . .
C316 N311 Ni1 125.5(3) . .
N331 C332 C333 121.7(3) . .
N331 C332 C343 115.1(3) . .
C333 C332 C343 123.2(4) . .
C334 C333 C332 118.7(4) . .
C334 C333 H333 120.6 . .
C332 C333 H333 120.6 . .
C335 C334 C333 119.8(3) . .
C335 C334 H334 120.1 . .
C333 C334 H334 120.1 . .
C334 C335 C336 118.7(4) . .
C334 C335 H335 120.6 . .
C336 C335 H335 120.6 . .
N331 C336 C335 122.4(4) . .
N331 C336 H336 118.8 . .
C335 C336 H336 118.8 . .
N311 C312 C313 122.3(4) . .
N311 C312 C323 115.0(3) . .
C313 C312 C323 122.7(4) . .
C312 C313 C314 118.6(4) . .
C312 C313 H313 120.7 . .
C314 C313 H313 120.7 . .
C315 C314 C313 119.6(4) . .
C315 C314 H314 120.2 . .
C313 C314 H314 120.2 . .
C314 C315 C316 118.5(4) . .
C314 C315 H315 120.8 . .
C316 C315 H315 120.8 . .
N311 C316 C315 121.9(4) . .
N311 C316 H316 119.0 . .
C315 C316 H316 119.0 . .
N322 N321 C325 111.4(3) . .
N322 N321 C326 122.5(3) . .
C325 N321 C326 125.8(3) . .
C323 N322 N321 104.8(3) . .
C323 N322 Ni1 113.7(2) . .
N321 N322 Ni1 140.8(2) . .
N322 C323 C324 112.2(3) . .
N322 C323 C312 117.5(3) . .
C324 C323 C312 130.3(3) . .
C325 C324 C323 104.4(3) . .
C325 C324 H324 127.8 . .
C323 C324 H324 127.8 . .
N321 C325 C324 107.1(3) . .
N321 C325 H325 126.4 . .
C324 C325 H325 126.4 . .
N321 C326 C351 114.3(3) . .
N321 C326 H32A 108.7 . .
C351 C326 H32A 108.7 . .
N321 C326 H32B 108.7 . .
C351 C326 H32B 108.7 . .
H32A C326 H32B 107.6 . .
C336 N331 C332 118.6(3) . .
C336 N331 Ni4 126.0(3) . .
C332 N331 Ni4 115.2(2) . .
C345 N341 N342 111.8(3) . 7_655
C345 N341 C346 126.2(3) . .
N342 N341 C346 121.9(3) 7_655 .
N341 N342 C343 104.6(3) 7_655 .
N341 N342 Ni4 140.1(2) 7_655 .
C343 N342 Ni4 113.0(2) . .
N342 C343 C344 111.0(3) . 7_655
N342 C343 C332 117.5(3) . .
C344 C343 C332 131.5(3) 7_655 .
C345 C344 C343 105.1(3) . 7_655
C345 C344 H344 127.5 . .
C343 C344 H344 127.5 7_655 .
N341 C345 C344 107.5(3) . .
N341 C345 H345 126.2 . .
C344 C345 H345 126.2 . .
N341 C346 C361 112.8(3) . .
N341 C346 H34A 109.0 . .
C361 C346 H34A 109.0 . .
N341 C346 H34B 109.0 . .
C361 C346 H34B 109.0 . .
H34A C346 H34B 107.8 . .
C352 C351 C356 120.1(3) . .
C352 C351 C326 121.0(3) . .
C356 C351 C326 118.8(3) . .
C351 C352 C353 120.9(3) . .
C351 C352 H352 119.6 . .
C353 C352 H352 119.6 . .
C354 C353 C352 119.9(3) . .
C354 C353 H353 120.0 . .
C352 C353 H353 120.0 . .
C353 C354 C355 121.0(3) . .
C353 C354 H354 119.5 . .
C355 C354 H354 119.5 . .
C354 C355 C361 122.8(3) . .
C354 C355 C356 118.5(3) . .
C361 C355 C356 118.7(3) . .
C351 C356 C355 119.5(3) . .
C351 C356 C364 121.8(3) . .
C355 C356 C364 118.7(3) . .
C362 C361 C355 120.1(3) . .
C362 C361 C346 121.5(3) . .
C355 C361 C346 118.3(3) . .
C361 C362 C363 121.1(3) . .
C361 C362 H362 119.5 . .
C363 C362 H362 119.5 . .
C364 C363 C362 120.8(3) . .
C364 C363 H363 119.6 . .
C362 C363 H363 119.6 . .
C363 C364 C356 120.5(3) . .
C363 C364 H364 119.8 . .
C356 C364 H364 119.8 . .
C416 N411 C412 117.1(4) . .
C416 N411 Ni2 127.4(4) . .
C412 N411 Ni2 115.3(3) . .
N411 C412 C413 122.0(4) . .
N411 C412 C423 116.2(3) . .
C413 C412 C423 121.7(4) . .
C414 C413 C412 120.0(5) . .
C414 C413 H413 120.0 . .
C412 C413 H413 120.0 . .
C413 C414 C415 118.5(5) . .
C413 C414 H414 120.8 . .
C415 C414 H414 120.8 . .
C414 C415 C416 119.5(5) . .
C414 C415 H415 120.3 . .
C416 C415 H415 120.3 . .
N411 C416 C415 122.7(5) . .
N411 C416 H416 118.6 . .
C415 C416 H416 118.6 . .
C425 N421 N422 111.1(3) . .
C425 N421 C426 124.9(3) . .
N422 N421 C426 123.8(3) . .
C423 N422 N421 104.4(3) . .
C423 N422 Ni2 112.1(2) . .
N421 N422 Ni2 143.4(2) . .
N422 C423 C424 111.1(4) . .
N422 C423 C412 118.0(3) . .
C424 C423 C412 130.8(4) . .
C425 C424 C423 105.6(3) . .
C425 C424 H424 127.2 . .
C423 C424 H424 127.2 . .
C424 C425 N421 107.7(4) . .
C424 C425 H425 126.2 . .
N421 C425 H425 126.2 . .
N421 C426 C431 112.5(3) . .
N421 C426 H42A 109.1 . .
C431 C426 H42A 109.1 . .
N421 C426 H42B 109.1 . .
C431 C426 H42B 109.1 . .
H42A C426 H42B 107.8 . .
C432 C431 C436 118.7(4) . .
C432 C431 C426 121.8(4) . .
C436 C431 C426 119.5(3) . .
C431 C432 C433 122.2(4) . .
C431 C432 H432 118.9 . .
C433 C432 H432 118.9 . .
C434 C433 C432 119.6(4) 7_655 .
C434 C433 H433 120.2 7_655 .
C432 C433 H433 120.2 . .
C433 C434 C435 121.2(4) 7_655 .
C433 C434 H434 119.4 7_655 .
C435 C434 H434 119.4 . .
C434 C435 C441 122.4(4) . .
C434 C435 C436 118.3(4) . 7_655
C441 C435 C436 119.3(3) . 7_655
C444 C436 C431 121.5(4) . .
C444 C436 C435 118.6(3) . 7_655
C431 C436 C435 119.9(3) . 7_655
C442 C441 C435 120.3(4) . .
C442 C441 C826 121.3(4) . .
C435 C441 C826 118.4(3) . .
C441 C442 C443 120.1(4) . 7_655
C441 C442 H442 120.0 . .
C443 C442 H442 120.0 7_655 .
C444 C443 C442 121.4(3) . 7_655
C444 C443 H443 119.3 . .
C442 C443 H443 119.3 7_655 .
C443 C444 C436 120.3(4) . .
C443 C444 H444 119.8 . .
C436 C444 H444 119.8 . .
C512 N511 C516 118.2(4) . .
C512 N511 Ni2 115.5(3) . .
C516 N511 Ni2 126.1(3) . .
N511 C512 C513 124.4(5) . .
N511 C512 C523 114.9(4) . .
C513 C512 C523 120.6(5) . .
C512 C513 C514 115.4(6) . .
C512 C513 H513 122.3 . .
C514 C513 H513 122.3 . .
C515 C514 C513 120.7(5) . .
C515 C514 H514 119.7 . .
C513 C514 H514 119.7 . .
C514 C515 C516 119.2(5) . .
C514 C515 H515 120.4 . .
C516 C515 H515 120.4 . .
N511 C516 C515 122.1(5) . .
N511 C516 H516 119.0 . .
C515 C516 H516 119.0 . .
C525 N521 N522 110.8(4) . .
C525 N521 C526 128.5(4) . .
N522 N521 C526 119.6(4) . .
C523 N522 N521 104.9(4) . .
C523 N522 Ni2 114.1(3) . .
N521 N522 Ni2 139.6(3) . .
N522 C523 C524 110.7(5) . .
N522 C523 C512 116.8(5) . .
C524 C523 C512 132.5(5) . .
C525 C524 C523 104.9(5) . .
C525 C524 H524 127.6 . .
C523 C524 H524 127.6 . .
N521 C525 C524 108.5(5) . .
N521 C525 H525 125.8 . .
C524 C525 H525 125.8 . .
N521 C526 C531 113.1(4) . .
N521 C526 H52A 109.0 . .
C531 C526 H52A 109.0 . .
N521 C526 H52B 109.0 . .
C531 C526 H52B 109.0 . .
H52A C526 H52B 107.8 . .
C532 C531 C535 119.1(4) . .
C532 C531 C526 122.8(4) . .
C535 C531 C526 118.0(4) . .
C531 C532 C533 121.5(4) . .
C531 C532 H532 119.3 . .
C533 C532 H532 119.3 . .
C534 C533 C532 120.8(4) . .
C534 C533 H533 119.6 . .
C532 C533 H533 119.6 . .
C533 C534 C732 119.9(4) . .
C533 C534 H534 120.1 . .
C732 C534 H534 120.1 . .
C732 C535 C531 119.5(4) . .
C732 C535 C542 119.6(3) . .
C531 C535 C542 120.9(4) . .
C542 C541 C733 120.6(4) . .
C542 C541 H541 119.7 . .
C733 C541 H541 119.7 . .
C541 C542 C535 119.8(4) . .
C541 C542 H542 120.1 . .
C535 C542 H542 120.1 . .
C612 N611 C616 117.5(3) . .
C612 N611 Ni3 115.0(2) . .
C616 N611 Ni3 127.3(3) . .
N611 C612 C613 123.0(4) . .
N611 C612 C623 115.1(3) . .
C613 C612 C623 121.9(4) . .
C612 C613 C614 119.0(4) . .
C612 C613 H613 120.5 . .
C614 C613 H613 120.5 . .
C615 C614 C613 119.1(4) . .
C615 C614 H614 120.5 . .
C613 C614 H614 120.5 . .
C614 C615 C616 118.2(4) . .
C614 C615 H615 120.9 . .
C616 C615 H615 120.9 . .
N611 C616 C615 123.2(4) . .
N611 C616 H616 118.4 . .
C615 C616 H616 118.4 . .
C625 N621 N622 111.6(3) . .
C625 N621 C626 127.6(3) . .
N622 N621 C626 120.9(3) . .
C623 N622 N621 104.7(3) . .
C623 N622 Ni3 113.9(2) . .
N621 N622 Ni3 140.8(2) . .
N622 C623 C624 111.2(3) . .
N622 C623 C612 118.0(3) . .
C624 C623 C612 130.7(3) . .
C625 C624 C623 104.5(3) . .
C625 C624 H624 127.7 . .
C623 C624 H624 127.7 . .
N621 C625 C624 108.0(3) . .
N621 C625 H625 126.0 . .
C624 C625 H625 126.0 . .
N621 C626 C631 113.3(3) . .
N621 C626 H62A 108.9 . .
C631 C626 H62A 108.9 . .
N621 C626 H62B 108.9 . .
C631 C626 H62B 108.9 . .
H62A C626 H62B 107.7 . .
C632 C631 C636 119.8(3) . .
C632 C631 C626 123.8(3) . .
C636 C631 C626 116.4(3) . .
C631 C632 C633 121.0(3) . .
C631 C632 H632 119.5 . .
C633 C632 H632 119.5 . .
C634 C633 C632 121.0(3) . .
C634 C633 H633 119.5 . .
C632 C633 H633 119.5 . .
C633 C634 C635 119.9(3) . .
C633 C634 H634 120.0 . .
C635 C634 H634 120.0 . .
C634 C635 C636 119.2(3) . .
C634 C635 C641 122.1(3) . .
C636 C635 C641 118.7(3) . .
C644 C636 C631 122.0(3) . .
C644 C636 C635 119.0(3) . .
C631 C636 C635 119.0(3) . .
C642 C641 C635 119.4(3) . .
C642 C641 C926 122.0(3) . .
C635 C641 C926 118.6(3) . .
C641 C642 C643 121.7(3) . .
C641 C642 H642 119.2 . .
C643 C642 H642 119.2 . .
C644 C643 C642 119.8(3) . .
C644 C643 H643 120.1 . .
C642 C643 H643 120.1 . .
C643 C644 C636 121.3(3) . .
C643 C644 H644 119.4 . .
C636 C644 H644 119.4 . .
C712 N711 C716 118.9(4) . .
C712 N711 Ni3 115.6(2) . .
C716 N711 Ni3 125.4(3) . .
N711 C712 C713 122.6(4) . .
N711 C712 C723 115.7(3) . .
C713 C712 C723 121.7(4) . .
C712 C713 C714 117.7(4) . .
C712 C713 H713 121.2 . .
C714 C713 H713 121.2 . .
C715 C714 C713 119.3(4) . .
C715 C714 H714 120.3 . .
C713 C714 H714 120.3 . .
C716 C715 C714 119.3(4) . .
C716 C715 H715 120.4 . .
C714 C715 H715 120.4 . .
N711 C716 C715 122.2(5) . .
N711 C716 H716 118.9 . .
C715 C716 H716 118.9 . .
N722 N721 C725 110.8(3) . .
N722 N721 C726 123.5(3) . .
C725 N721 C726 125.2(3) . .
C723 N722 N721 105.1(3) . .
C723 N722 Ni3 113.1(2) . .
N721 N722 Ni3 141.6(2) . .
N722 C723 C724 112.2(3) . .
N722 C723 C712 117.0(3) . .
C724 C723 C712 130.7(3) . .
C723 C724 C725 104.3(3) . .
C723 C724 H724 127.9 . .
C725 C724 H724 127.9 . .
N721 C725 C724 107.5(3) . .
N721 C725 H725 126.2 . .
C724 C725 H725 126.2 . .
N721 C726 C731 112.2(3) . .
N721 C726 H72A 109.2 . .
C731 C726 H72A 109.2 . .
N721 C726 H72B 109.2 . .
C731 C726 H72B 109.2 . .
H72A C726 H72B 107.9 . .
C733 C731 C732 120.1(4) . .
C733 C731 C726 120.7(3) . .
C732 C731 C726 119.1(3) . .
C535 C732 C534 119.2(4) . .
C535 C732 C731 118.4(3) . .
C534 C732 C731 122.4(4) . .
C731 C733 C541 121.3(4) . .
C731 C733 H733 119.4 . .
C541 C733 H733 119.4 . .
C816 N811 C812 117.9(3) . .
C816 N811 Ni4 127.8(3) . .
C812 N811 Ni4 114.3(3) . .
N811 C812 C813 120.7(4) . .
N811 C812 C823 115.6(3) . .
C813 C812 C823 123.6(4) . .
C814 C813 C812 120.2(5) . .
C814 C813 H813 119.9 . .
C812 C813 H813 119.9 . .
C813 C814 C815 119.3(4) . .
C813 C814 H814 120.3 . .
C815 C814 H814 120.3 . .
C816 C815 C814 118.2(5) . .
C816 C815 H815 120.9 . .
C814 C815 H815 120.9 . .
N811 C816 C815 123.5(5) . .
N811 C816 H816 118.2 . .
C815 C816 H816 118.2 . .
N822 N821 C825 111.3(4) . .
N822 N821 C826 121.3(3) . .
C825 N821 C826 127.0(4) . .
N821 N822 C823 104.8(3) . .
N821 N822 Ni4 140.8(2) . .
C823 N822 Ni4 114.3(3) . .
N822 C823 C824 111.0(4) . .
N822 C823 C812 117.7(3) . .
C824 C823 C812 131.2(4) . .
C825 C824 C823 105.0(4) . .
C825 C824 H824 127.5 . .
C823 C824 H824 127.5 . .
N821 C825 C824 108.0(4) . .
N821 C825 H825 126.0 . .
C824 C825 H825 126.0 . .
N821 C826 C441 112.0(3) . .
N821 C826 H82A 109.2 . .
C441 C826 H82A 109.2 . .
N821 C826 H82B 109.2 . .
C441 C826 H82B 109.2 . .
H82A C826 H82B 107.9 . .
C916 N911 C912 118.8(3) . .
C916 N911 Ni4 125.5(3) . .
C912 N911 Ni4 115.6(2) . .
N911 C912 C913 122.4(3) . .
N911 C912 C923 115.9(3) . .
C913 C912 C923 121.7(3) . .
C914 C913 C912 118.8(4) . .
C914 C913 H913 120.6 . .
C912 C913 H913 120.6 . .
C913 C914 C915 119.2(3) . .
C913 C914 H914 120.4 . .
C915 C914 H914 120.4 . .
C916 C915 C914 118.5(4) . .
C916 C915 H915 120.7 . .
C914 C915 H915 120.7 . .
N911 C916 C915 122.3(4) . .
N911 C916 H916 118.9 . .
C915 C916 H916 118.9 . .
N922 N921 C925 111.6(3) . .
N922 N921 C926 123.6(3) . .
C925 N921 C926 124.2(3) . .
C923 N922 N921 104.3(3) . .
C923 N922 Ni4 111.6(2) . .
N921 N922 Ni4 144.0(2) . .
N922 C923 C924 111.9(3) . .
N922 C923 C912 118.2(3) . .
C924 C923 C912 129.8(3) . .
C925 C924 C923 105.1(3) . .
C925 C924 H924 127.5 . .
C923 C924 H924 127.5 . .
N921 C925 C924 107.1(3) . .
N921 C925 H925 126.5 . .
C924 C925 H925 126.5 . .
N921 C926 C641 111.4(3) . .
N921 C926 H92A 109.4 . .
C641 C926 H92A 109.4 . .
N921 C926 H92B 109.4 . .
C641 C926 H92B 109.4 . .
H92A C926 H92B 108.0 . .
F13 B11 F12 109.37(12) . .
F13 B11 F15 109.64(13) . .
F12 B11 F15 109.40(12) . .
F13 B11 F14 109.44(12) . .
F12 B11 F14 109.54(12) . .
F15 B11 F14 109.44(12) . .
F25 B21 F23 109.90(12) . .
F25 B21 F22 109.65(12) . .
F23 B21 F22 109.27(12) . .
F25 B21 F24 109.34(12) . .
F23 B21 F24 109.32(12) . .
F22 B21 F24 109.35(12) . .
F35 B31 F33 109.79(12) . .
F35 B31 F34 109.86(12) . .
F33 B31 F34 109.37(12) . .
F35 B31 F32 109.61(12) . .
F33 B31 F32 109.31(12) . .
F34 B31 F32 108.88(12) . .
F45 B41 F42 109.33(12) . .
F45 B41 F43 109.72(12) . .
F42 B41 F43 109.45(12) . .
F45 B41 F44 109.24(12) . .
F42 B41 F44 109.67(12) . .
F43 B41 F44 109.42(12) . .
F55 B51 F54 109.56(13) . .
F55 B51 F53 109.38(13) . .
F54 B51 F53 109.51(13) . .
F55 B51 F52 109.47(13) . .
F54 B51 F52 109.44(13) . .
F53 B51 F52 109.47(13) . .
F65 B61 F63 109.64(12) . .
F65 B61 F64 109.51(12) . .
F63 B61 F64 109.57(12) . .
F65 B61 F62 109.38(12) . .
F63 B61 F62 109.36(12) . .
F64 B61 F62 109.37(12) . .
O11 C12 H12C 109.5 . .
O11 C12 H12D 109.5 . .
H12C C12 H12D 109.5 . .
O11 C12 H12E 109.5 . .
H12C C12 H12E 109.5 . .
H12D C12 H12E 109.5 . .
O21 C22 H22C 109.5 . .
O21 C22 H22D 109.5 . .
H22C C22 H22D 109.5 . .
O21 C22 H22E 109.5 . .
H22C C22 H22E 109.5 . .
H22D C22 H22E 109.5 . .
O31 C32 H32C 109.5 . .
O31 C32 H32D 109.5 . .
H32C C32 H32D 109.5 . .
O31 C32 H32E 109.5 . .
H32C C32 H32E 109.5 . .
H32D C32 H32E 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N211 2.109(3) .
Ni1 N311 2.117(3) .
Ni1 N122 2.118(3) .
Ni1 N322 2.119(3) .
Ni1 N111 2.126(3) .
Ni1 N222 2.152(3) .
Ni2 N131 2.095(3) .
Ni2 N411 2.101(4) .
Ni2 N522 2.105(4) .
Ni2 N511 2.111(3) .
Ni2 N142 2.120(3) 7_655
Ni2 N422 2.155(3) .
Ni3 N711 2.090(3) .
Ni3 N231 2.095(3) .
Ni3 N622 2.111(3) .
Ni3 N242 2.114(3) .
Ni3 N611 2.131(3) .
Ni3 N722 2.140(3) .
Ni4 N911 2.088(3) .
Ni4 N331 2.092(3) .
Ni4 N822 2.099(3) .
Ni4 N342 2.119(3) .
Ni4 N811 2.139(3) .
Ni4 N922 2.171(3) .
N111 C116 1.333(5) .
N111 C112 1.352(5) .
C112 C113 1.409(5) .
C112 C123 1.443(5) .
C113 C114 1.372(6) .
C113 H113 0.9500 .
C114 C115 1.375(7) .
C114 H114 0.9500 .
C115 C116 1.396(6) .
C115 H115 0.9500 .
C116 H116 0.9500 .
N121 N122 1.349(4) .
N121 C125 1.372(4) .
N121 C126 1.434(4) .
N122 C123 1.351(4) .
C123 C124 1.403(5) .
C124 C125 1.360(5) .
C124 H124 0.9500 .
C125 H125 0.9500 .
C126 C151 1.522(5) .
C126 H12A 0.9900 .
C126 H12B 0.9900 .
N131 C136 1.339(5) .
N131 C132 1.344(5) 7_655
C132 N131 1.344(5) 7_655
C132 C133 1.385(6) .
C132 C143 1.461(5) .
C133 C134 1.386(6) .
C133 H133 0.9500 .
C134 C135 1.380(7) 7_655
C134 H134 0.9500 .
C135 C134 1.380(7) 7_655
C135 C136 1.381(6) .
C135 H135 0.9500 .
C136 H136 0.9500 .
N141 C145 1.349(7) .
N141 N142 1.358(4) .
N141 C146 1.461(6) .
N142 C143 1.342(5) .
N142 Ni2 2.120(3) 7_655
C143 C144 1.403(6) .
C144 C145 1.375(7) .
C144 H144 0.9500 .
C145 H145 0.9500 .
C146 C161 1.516(5) .
C146 H14A 0.9900 .
C146 H14B 0.9900 .
C151 C152 1.363(5) .
C151 C156 1.417(5) .
C152 C153 1.421(5) .
C152 H152 0.9500 .
C153 C154 1.350(6) .
C153 H153 0.9500 .
C154 C155 1.442(5) .
C154 H154 0.9500 .
C155 C161 1.405(6) .
C155 C156 1.427(5) .
C156 C164 1.428(5) .
C161 C162 1.395(6) .
C162 C163 1.386(6) .
C162 H162 0.9500 .
C163 C164 1.367(6) .
C163 H163 0.9500 .
C164 H164 0.9500 .
N211 C212 1.343(4) .
N211 C216 1.349(5) .
C212 C213 1.386(5) .
C212 C223 1.468(5) .
C213 C214 1.384(6) .
C213 H213 0.9500 .
C214 C215 1.375(6) .
C214 H214 0.9500 .
C215 C216 1.388(5) .
C215 H215 0.9500 .
C216 H216 0.9500 .
N221 N222 1.347(4) .
N221 C225 1.353(5) .
N221 C226 1.457(4) .
N222 C223 1.343(4) .
C223 C224 1.403(5) .
C224 C225 1.368(5) .
C224 H224 0.9500 .
C225 H225 0.9500 .
C226 C251 1.508(5) .
C226 H22A 0.9900 .
C226 H22B 0.9900 .
N231 C236 1.341(5) .
N231 C232 1.348(5) .
C232 C233 1.392(6) .
C232 C243 1.445(6) .
C233 C234 1.400(7) .
C233 H233 0.9500 .
C234 C235 1.365(8) .
C234 H234 0.9500 .
C235 C236 1.412(6) .
C235 H235 0.9500 .
C236 H236 0.9500 .
N241 N242 1.355(4) .
N241 C245 1.362(5) .
N241 C246 1.442(5) .
N242 C243 1.354(5) .
C243 C244 1.398(6) .
C244 C245 1.379(7) .
C244 H244 0.9500 .
C245 H245 0.9500 .
C246 C261 1.523(5) .
C246 H24A 0.9900 .
C246 H24B 0.9900 .
C251 C252 1.363(5) .
C251 C256 1.417(5) .
C252 C253 1.404(5) .
C252 H252 0.9500 .
C253 C254 1.386(6) .
C253 H253 0.9500 .
C254 C255 1.421(5) .
C254 H254 0.9500 .
C255 C261 1.412(5) .
C255 C256 1.440(5) .
C256 C264 1.416(5) .
C261 C262 1.378(5) .
C262 C263 1.415(5) .
C262 H262 0.9500 .
C263 C264 1.371(5) .
C263 H263 0.9500 .
C264 H264 0.9500 .
N311 C312 1.332(5) .
N311 C316 1.346(5) .
C332 N331 1.359(5) .
C332 C333 1.394(5) .
C332 C343 1.454(5) .
C333 C334 1.376(6) .
C333 H333 0.9500 .
C334 C335 1.372(6) .
C334 H334 0.9500 .
C335 C336 1.396(5) .
C335 H335 0.9500 .
C336 N331 1.330(5) .
C336 H336 0.9500 .
C312 C313 1.386(5) .
C312 C323 1.471(5) .
C313 C314 1.386(6) .
C313 H313 0.9500 .
C314 C315 1.378(7) .
C314 H314 0.9500 .
C315 C316 1.392(6) .
C315 H315 0.9500 .
C316 H316 0.9500 .
N321 N322 1.355(4) .
N321 C325 1.356(5) .
N321 C326 1.444(4) .
N322 C323 1.329(4) .
C323 C324 1.390(5) .
C324 C325 1.381(5) .
C324 H324 0.9500 .
C325 H325 0.9500 .
C326 C351 1.508(4) .
C326 H32A 0.9900 .
C326 H32B 0.9900 .
N341 C345 1.346(5) .
N341 N342 1.352(4) 7_655
N341 C346 1.449(4) .
N342 N341 1.352(4) 7_655
N342 C343 1.353(4) .
C343 C344 1.393(5) 7_655
C344 C345 1.372(6) .
C344 C343 1.392(5) 7_655
C344 H344 0.9500 .
C345 H345 0.9500 .
C346 C361 1.527(5) .
C346 H34A 0.9900 .
C346 H34B 0.9900 .
C351 C352 1.371(5) .
C351 C356 1.414(5) .
C352 C353 1.410(5) .
C352 H352 0.9500 .
C353 C354 1.376(5) .
C353 H353 0.9500 .
C354 C355 1.413(5) .
C354 H354 0.9500 .
C355 C361 1.430(5) .
C355 C356 1.430(5) .
C356 C364 1.434(5) .
C361 C362 1.365(5) .
C362 C363 1.407(5) .
C362 H362 0.9500 .
C363 C364 1.356(5) .
C363 H363 0.9500 .
C364 H364 0.9500 .
N411 C416 1.325(6) .
N411 C412 1.344(6) .
C412 C413 1.402(5) .
C412 C423 1.447(6) .
C413 C414 1.328(8) .
C413 H413 0.9500 .
C414 C415 1.376(10) .
C414 H414 0.9500 .
C415 C416 1.383(7) .
C415 H415 0.9500 .
C416 H416 0.9500 .
N421 C425 1.361(5) .
N421 N422 1.365(4) .
N421 C426 1.452(5) .
N422 C423 1.352(5) .
C423 C424 1.395(6) .
C424 C425 1.358(6) .
C424 H424 0.9500 .
C425 H425 0.9500 .
C426 C431 1.503(6) .
C426 H42A 0.9900 .
C426 H42B 0.9900 .
C431 C432 1.361(5) .
C431 C436 1.427(5) .
C432 C433 1.416(6) .
C432 H432 0.9500 .
C433 C434 1.360(6) 7_655
C433 H433 0.9500 .
C434 C433 1.360(6) 7_655
C434 C435 1.416(5) .
C434 H434 0.9500 .
C435 C441 1.425(5) .
C435 C436 1.430(5) 7_655
C436 C444 1.426(5) .
C436 C435 1.430(5) 7_655
C441 C442 1.371(5) .
C441 C826 1.520(6) .
C442 C443 1.415(5) 7_655
C442 H442 0.9500 .
C443 C444 1.361(6) .
C443 C442 1.415(5) 7_655
C443 H443 0.9500 .
C444 H444 0.9500 .
N511 C512 1.337(7) .
N511 C516 1.361(5) .
C512 C513 1.387(6) .
C512 C523 1.473(7) .
C513 C514 1.444(9) .
C513 H513 0.9500 .
C514 C515 1.348(9) .
C514 H514 0.9500 .
C515 C516 1.389(6) .
C515 H515 0.9500 .
C516 H516 0.9500 .
N521 C525 1.330(7) .
N521 N522 1.358(5) .
N521 C526 1.460(6) .
N522 C523 1.344(6) .
C523 C524 1.387(8) .
C524 C525 1.359(8) .
C524 H524 0.9500 .
C525 H525 0.9500 .
C526 C531 1.504(6) .
C526 H52A 0.9900 .
C526 H52B 0.9900 .
C531 C532 1.371(6) .
C531 C535 1.428(5) .
C532 C533 1.398(7) .
C532 H532 0.9500 .
C533 C534 1.367(6) .
C533 H533 0.9500 .
C534 C732 1.423(5) .
C534 H534 0.9500 .
C535 C732 1.417(6) .
C535 C542 1.430(6) .
C541 C542 1.373(6) .
C541 C733 1.402(6) .
C541 H541 0.9500 .
C542 H542 0.9500 .
N611 C612 1.341(5) .
N611 C616 1.350(5) .
C612 C613 1.383(5) .
C612 C623 1.466(5) .
C613 C614 1.391(7) .
C613 H613 0.9500 .
C614 C615 1.382(7) .
C614 H614 0.9500 .
C615 C616 1.395(6) .
C615 H615 0.9500 .
C616 H616 0.9500 .
N621 C625 1.338(5) .
N621 N622 1.357(4) .
N621 C626 1.464(4) .
N622 C623 1.345(4) .
C623 C624 1.397(5) .
C624 C625 1.374(6) .
C624 H624 0.9500 .
C625 H625 0.9500 .
C626 C631 1.510(5) .
C626 H62A 0.9900 .
C626 H62B 0.9900 .
C631 C632 1.366(5) .
C631 C636 1.427(5) .
C632 C633 1.408(5) .
C632 H632 0.9500 .
C633 C634 1.371(5) .
C633 H633 0.9500 .
C634 C635 1.416(5) .
C634 H634 0.9500 .
C635 C636 1.432(5) .
C635 C641 1.447(5) .
C636 C644 1.413(5) .
C641 C642 1.365(5) .
C641 C926 1.512(5) .
C642 C643 1.414(5) .
C642 H642 0.9500 .
C643 C644 1.370(5) .
C643 H643 0.9500 .
C644 H644 0.9500 .
N711 C712 1.338(5) .
N711 C716 1.342(5) .
C712 C713 1.390(5) .
C712 C723 1.468(5) .
C713 C714 1.401(7) .
C713 H713 0.9500 .
C714 C715 1.378(8) .
C714 H714 0.9500 .
C715 C716 1.375(7) .
C715 H715 0.9500 .
C716 H716 0.9500 .
N721 N722 1.349(4) .
N721 C725 1.363(5) .
N721 C726 1.447(4) .
N722 C723 1.342(4) .
C723 C724 1.382(5) .
C724 C725 1.385(6) .
C724 H724 0.9500 .
C725 H725 0.9500 .
C726 C731 1.515(5) .
C726 H72A 0.9900 .
C726 H72B 0.9900 .
C731 C733 1.362(5) .
C731 C732 1.438(5) .
C733 H733 0.9500 .
N811 C816 1.352(6) .
N811 C812 1.356(5) .
C812 C813 1.407(5) .
C812 C823 1.447(6) .
C813 C814 1.361(8) .
C813 H813 0.9500 .
C814 C815 1.385(8) .
C814 H814 0.9500 .
C815 C816 1.381(6) .
C815 H815 0.9500 .
C816 H816 0.9500 .
N821 N822 1.352(5) .
N821 C825 1.357(5) .
N821 C826 1.451(5) .
N822 C823 1.363(5) .
C823 C824 1.394(6) .
C824 C825 1.372(7) .
C824 H824 0.9500 .
C825 H825 0.9500 .
C826 H82A 0.9900 .
C826 H82B 0.9900 .
N911 C916 1.343(5) .
N911 C912 1.345(5) .
C912 C913 1.394(5) .
C912 C923 1.467(5) .
C913 C914 1.373(6) .
C913 H913 0.9500 .
C914 C915 1.410(7) .
C914 H914 0.9500 .
C915 C916 1.383(5) .
C915 H915 0.9500 .
C916 H916 0.9500 .
N921 N922 1.356(4) .
N921 C925 1.357(4) .
N921 C926 1.457(4) .
N922 C923 1.343(4) .
C923 C924 1.385(5) .
C924 C925 1.373(5) .
C924 H924 0.9500 .
C925 H925 0.9500 .
C926 H92A 0.9900 .
C926 H92B 0.9900 .
B11 F13 1.400(3) .
B11 F12 1.400(3) .
B11 F15 1.400(3) .
B11 F14 1.400(3) .
B21 F25 1.386(3) .
B21 F23 1.387(3) .
B21 F22 1.388(3) .
B21 F24 1.389(3) .
B31 F35 1.384(2) .
B31 F33 1.388(2) .
B31 F34 1.390(2) .
B31 F32 1.393(2) .
B41 F45 1.3942(19) .
B41 F42 1.3944(19) .
B41 F43 1.3946(19) .
B41 F44 1.3957(19) .
B51 F55 1.345(3) .
B51 F54 1.348(3) .
B51 F53 1.350(3) .
B51 F52 1.350(3) .
B61 F65 1.3919(18) .
B61 F63 1.3924(18) .
B61 F64 1.3926(18) .
B61 F62 1.3934(18) .
O11 C12 1.416(8) .
C12 H12C 0.9800 .
C12 H12D 0.9800 .
C12 H12E 0.9800 .
O21 C22 1.445(12) .
C22 H22C 0.9800 .
C22 H22D 0.9800 .
C22 H22E 0.9800 .
O31 C32 1.425(8) .
C32 H32C 0.9800 .
C32 H32D 0.9800 .
C32 H32E 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N211 Ni1 N111 C116 -101.0(3) . .
N311 Ni1 N111 C116 -8.7(3) . .
N122 Ni1 N111 C116 170.2(3) . .
N322 Ni1 N111 C116 68.6(3) . .
N222 Ni1 N111 C116 -113.2(8) . .
N211 Ni1 N111 C112 81.4(2) . .
N311 Ni1 N111 C112 173.7(2) . .
N122 Ni1 N111 C112 -7.4(2) . .
N322 Ni1 N111 C112 -109.0(2) . .
N222 Ni1 N111 C112 69.1(9) . .
C116 N111 C112 C113 0.9(5) . .
Ni1 N111 C112 C113 178.7(3) . .
C116 N111 C112 C123 -174.5(3) . .
Ni1 N111 C112 C123 3.3(4) . .
N111 C112 C113 C114 -3.3(5) . .
C123 C112 C113 C114 171.7(4) . .
C112 C113 C114 C115 2.0(6) . .
C113 C114 C115 C116 1.6(7) . .
C112 N111 C116 C115 2.9(6) . .
Ni1 N111 C116 C115 -174.6(3) . .
C114 C115 C116 N111 -4.2(7) . .
C125 N121 N122 C123 1.4(3) . .
C126 N121 N122 C123 178.2(3) . .
C125 N121 N122 Ni1 -169.7(3) . .
C126 N121 N122 Ni1 7.1(5) . .
N211 Ni1 N122 N121 86.4(3) . .
N311 Ni1 N122 N121 -172.7(5) . .
N322 Ni1 N122 N121 -93.0(3) . .
N111 Ni1 N122 N121 -178.9(3) . .
N222 Ni1 N122 N121 8.9(3) . .
N211 Ni1 N122 C123 -84.2(2) . .
N311 Ni1 N122 C123 16.7(7) . .
N322 Ni1 N122 C123 96.4(2) . .
N111 Ni1 N122 C123 10.6(2) . .
N222 Ni1 N122 C123 -161.6(2) . .
N121 N122 C123 C124 -1.3(4) . .
Ni1 N122 C123 C124 172.4(2) . .
N121 N122 C123 C112 173.8(3) . .
Ni1 N122 C123 C112 -12.5(4) . .
N111 C112 C123 N122 6.1(4) . .
C113 C112 C123 N122 -169.2(3) . .
N111 C112 C123 C124 -180.0(3) . .
C113 C112 C123 C124 4.7(6) . .
N122 C123 C124 C125 0.8(4) . .
C112 C123 C124 C125 -173.4(3) . .
C123 C124 C125 N121 0.0(4) . .
N122 N121 C125 C124 -0.9(4) . .
C126 N121 C125 C124 -177.5(3) . .
N122 N121 C126 C151 -87.8(4) . .
C125 N121 C126 C151 88.4(4) . .
N411 Ni2 N131 C136 -90.7(13) . .
N522 Ni2 N131 C136 14.8(3) . .
N511 Ni2 N131 C136 92.7(3) . .
N142 Ni2 N131 C136 -179.3(3) 7_655 .
N422 Ni2 N131 C136 -87.2(3) . .
N411 Ni2 N131 C132 84.1(13) . 7_655
N522 Ni2 N131 C132 -170.4(3) . 7_655
N511 Ni2 N131 C132 -92.5(3) . 7_655
N142 Ni2 N131 C132 -4.5(3) 7_655 7_655
N422 Ni2 N131 C132 87.6(3) . 7_655
N131 C132 C133 C134 0.8(6) 7_655 .
C143 C132 C133 C134 -177.4(4) . .
C132 C133 C134 C135 0.8(6) . 7_655
C132 N131 C136 C135 -1.6(6) 7_655 .
Ni2 N131 C136 C135 173.1(3) . .
C134 C135 C136 N131 -0.1(6) 7_655 .
C145 N141 N142 C143 -1.1(5) . .
C146 N141 N142 C143 -175.0(4) . .
C145 N141 N142 Ni2 -167.2(4) . 7_655
C146 N141 N142 Ni2 18.8(6) . 7_655
N141 N142 C143 C144 1.7(4) . .
Ni2 N142 C143 C144 172.2(3) 7_655 .
N141 N142 C143 C132 -175.6(3) . .
Ni2 N142 C143 C132 -5.1(4) 7_655 .
N131 C132 C143 N142 9.1(5) 7_655 .
C133 C132 C143 N142 -172.6(4) . .
N131 C132 C143 C144 -167.5(4) 7_655 .
C133 C132 C143 C144 10.7(7) . .
N142 C143 C144 C145 -1.6(5) . .
C132 C143 C144 C145 175.2(4) . .
N142 N141 C145 C144 0.1(6) . .
C146 N141 C145 C144 173.5(4) . .
C143 C144 C145 N141 0.9(5) . .
C145 N141 C146 C161 -91.7(5) . .
N142 N141 C146 C161 81.0(5) . .
N121 C126 C151 C152 -10.2(5) . .
N121 C126 C151 C156 169.2(3) . .
C156 C151 C152 C153 -0.5(5) . .
C126 C151 C152 C153 178.9(3) . .
C151 C152 C153 C154 0.1(6) . .
C152 C153 C154 C155 -1.0(6) . .
C153 C154 C155 C161 -176.8(4) . .
C153 C154 C155 C156 2.2(5) . .
C152 C151 C156 C155 1.7(5) . .
C126 C151 C156 C155 -177.7(3) . .
C152 C151 C156 C164 179.1(3) . .
C126 C151 C156 C164 -0.3(5) . .
C161 C155 C156 C151 176.5(3) . .
C154 C155 C156 C151 -2.5(5) . .
C161 C155 C156 C164 -1.0(5) . .
C154 C155 C156 C164 180.0(3) . .
C156 C155 C161 C162 -3.1(6) . .
C154 C155 C161 C162 175.8(4) . .
C156 C155 C161 C146 178.6(4) . .
C154 C155 C161 C146 -2.4(6) . .
N141 C146 C161 C162 6.0(6) . .
N141 C146 C161 C155 -175.8(4) . .
C155 C161 C162 C163 4.8(6) . .
C146 C161 C162 C163 -177.0(4) . .
C161 C162 C163 C164 -2.2(7) . .
C162 C163 C164 C156 -2.2(6) . .
C151 C156 C164 C163 -173.7(4) . .
C155 C156 C164 C163 3.7(5) . .
N311 Ni1 N211 C212 82.4(2) . .
N122 Ni1 N211 C212 -107.6(2) . .
N322 Ni1 N211 C212 69.4(7) . .
N111 Ni1 N211 C212 175.2(2) . .
N222 Ni1 N211 C212 -6.5(2) . .
N311 Ni1 N211 C216 -92.2(3) . .
N122 Ni1 N211 C216 77.8(3) . .
N322 Ni1 N211 C216 -105.2(6) . .
N111 Ni1 N211 C216 0.6(3) . .
N222 Ni1 N211 C216 178.9(3) . .
C216 N211 C212 C213 1.9(5) . .
Ni1 N211 C212 C213 -173.2(3) . .
C216 N211 C212 C223 179.3(3) . .
Ni1 N211 C212 C223 4.3(4) . .
N211 C212 C213 C214 -0.5(5) . .
C223 C212 C213 C214 -177.7(3) . .
C212 C213 C214 C215 -1.0(6) . .
C213 C214 C215 C216 1.0(6) . .
C212 N211 C216 C215 -1.9(5) . .
Ni1 N211 C216 C215 172.6(3) . .
C214 C215 C216 N211 0.5(6) . .
C225 N221 N222 C223 0.9(4) . .
C226 N221 N222 C223 178.8(3) . .
C225 N221 N222 Ni1 -167.4(3) . .
C226 N221 N222 Ni1 10.5(5) . .
N211 Ni1 N222 C223 7.7(2) . .
N311 Ni1 N222 C223 -84.5(2) . .
N122 Ni1 N222 C223 95.2(2) . .
N322 Ni1 N222 C223 -161.6(2) . .
N111 Ni1 N222 C223 20.3(9) . .
N211 Ni1 N222 N221 175.5(4) . .
N311 Ni1 N222 N221 83.3(3) . .
N122 Ni1 N222 N221 -97.0(3) . .
N322 Ni1 N222 N221 6.2(4) . .
N111 Ni1 N222 N221 -171.9(7) . .
N221 N222 C223 C224 -1.2(4) . .
Ni1 N222 C223 C224 171.1(2) . .
N221 N222 C223 C212 179.5(3) . .
Ni1 N222 C223 C212 -8.2(4) . .
N211 C212 C223 N222 2.9(4) . .
C213 C212 C223 N222 -179.7(3) . .
N211 C212 C223 C224 -176.2(3) . .
C213 C212 C223 C224 1.2(6) . .
N222 C223 C224 C225 1.0(4) . .
C212 C223 C224 C225 -179.8(3) . .
N222 N221 C225 C224 -0.3(4) . .
C226 N221 C225 C224 -178.1(3) . .
C223 C224 C225 N221 -0.4(4) . .
N222 N221 C226 C251 -86.4(4) . .
C225 N221 C226 C251 91.2(4) . .
N711 Ni3 N231 C236 128.1(16) . .
N622 Ni3 N231 C236 -13.9(3) . .
N242 Ni3 N231 C236 -179.9(3) . .
N611 Ni3 N231 C236 -91.7(3) . .
N722 Ni3 N231 C236 87.6(3) . .
N711 Ni3 N231 C232 -55.6(17) . .
N622 Ni3 N231 C232 162.4(3) . .
N242 Ni3 N231 C232 -3.5(2) . .
N611 Ni3 N231 C232 84.6(3) . .
N722 Ni3 N231 C232 -96.1(3) . .
C236 N231 C232 C233 -0.6(5) . .
Ni3 N231 C232 C233 -177.3(3) . .
C236 N231 C232 C243 178.0(3) . .
Ni3 N231 C232 C243 1.4(4) . .
N231 C232 C233 C234 0.3(6) . .
C243 C232 C233 C234 -178.3(4) . .
C232 C233 C234 C235 0.6(6) . .
C233 C234 C235 C236 -1.0(7) . .
C232 N231 C236 C235 0.2(5) . .
Ni3 N231 C236 C235 176.4(3) . .
C234 C235 C236 N231 0.6(6) . .
C245 N241 N242 C243 -1.4(4) . .
C246 N241 N242 C243 -177.1(3) . .
C245 N241 N242 Ni3 -163.5(3) . .
C246 N241 N242 Ni3 20.9(5) . .
N711 Ni3 N242 C243 -178.3(2) . .
N231 Ni3 N242 C243 5.2(2) . .
N622 Ni3 N242 C243 -50.1(5) . .
N611 Ni3 N242 C243 -83.4(2) . .
N722 Ni3 N242 C243 103.4(2) . .
N711 Ni3 N242 N241 -17.1(4) . .
N231 Ni3 N242 N241 166.4(4) . .
N622 Ni3 N242 N241 111.1(5) . .
N611 Ni3 N242 N241 77.8(4) . .
N722 Ni3 N242 N241 -95.4(4) . .
N241 N242 C243 C244 1.7(4) . .
Ni3 N242 C243 C244 169.4(3) . .
N241 N242 C243 C232 -174.0(3) . .
Ni3 N242 C243 C232 -6.3(4) . .
N231 C232 C243 N242 3.4(5) . .
C233 C232 C243 N242 -178.0(3) . .
N231 C232 C243 C244 -171.3(4) . .
C233 C232 C243 C244 7.4(6) . .
N242 C243 C244 C245 -1.4(5) . .
C232 C243 C244 C245 173.6(4) . .
N242 N241 C245 C244 0.6(4) . .
C246 N241 C245 C244 176.0(3) . .
C243 C244 C245 N241 0.4(5) . .
N242 N241 C246 C261 85.5(4) . .
C245 N241 C246 C261 -89.4(5) . .
N221 C226 C251 C252 -11.5(5) . .
N221 C226 C251 C256 168.1(3) . .
C256 C251 C252 C253 -1.5(6) . .
C226 C251 C252 C253 178.0(3) . .
C251 C252 C253 C254 -1.8(6) . .
C252 C253 C254 C255 1.2(6) . .
C253 C254 C255 C261 -177.0(4) . .
C253 C254 C255 C256 2.5(5) . .
C252 C251 C256 C264 -178.2(3) . .
C226 C251 C256 C264 2.2(5) . .
C252 C251 C256 C255 5.2(5) . .
C226 C251 C256 C255 -174.4(3) . .
C261 C255 C256 C264 -2.9(5) . .
C254 C255 C256 C264 177.6(3) . .
C261 C255 C256 C251 173.8(3) . .
C254 C255 C256 C251 -5.6(5) . .
C254 C255 C261 C262 -179.5(3) . .
C256 C255 C261 C262 1.1(5) . .
C254 C255 C261 C246 2.7(5) . .
C256 C255 C261 C246 -176.8(3) . .
N241 C246 C261 C262 1.1(5) . .
N241 C246 C261 C255 179.0(3) . .
C255 C261 C262 C263 2.2(6) . .
C246 C261 C262 C263 -179.9(3) . .
C261 C262 C263 C264 -3.8(6) . .
C262 C263 C264 C256 1.9(6) . .
C251 C256 C264 C263 -175.2(3) . .
C255 C256 C264 C263 1.4(5) . .
N211 Ni1 N311 C312 174.3(3) . .
N122 Ni1 N311 C312 73.6(7) . .
N322 Ni1 N311 C312 -8.1(3) . .
N111 Ni1 N311 C312 79.6(3) . .
N222 Ni1 N311 C312 -108.0(3) . .
N211 Ni1 N311 C316 -1.1(3) . .
N122 Ni1 N311 C316 -101.8(7) . .
N322 Ni1 N311 C316 176.5(3) . .
N111 Ni1 N311 C316 -95.8(3) . .
N222 Ni1 N311 C316 76.6(3) . .
N331 C332 C333 C334 1.7(5) . .
C343 C332 C333 C334 -177.7(3) . .
C332 C333 C334 C335 -2.1(6) . .
C333 C334 C335 C336 1.4(6) . .
C334 C335 C336 N331 -0.1(6) . .
C316 N311 C312 C313 0.4(6) . .
Ni1 N311 C312 C313 -175.3(3) . .
C316 N311 C312 C323 -178.2(3) . .
Ni1 N311 C312 C323 6.1(4) . .
N311 C312 C313 C314 -1.1(6) . .
C323 C312 C313 C314 177.4(4) . .
C312 C313 C314 C315 0.8(7) . .
C313 C314 C315 C316 0.0(7) . .
C312 N311 C316 C315 0.5(6) . .
Ni1 N311 C316 C315 175.8(3) . .
C314 C315 C316 N311 -0.7(7) . .
C325 N321 N322 C323 1.5(4) . .
C326 N321 N322 C323 175.6(3) . .
C325 N321 N322 Ni1 -168.0(3) . .
C326 N321 N322 Ni1 6.0(5) . .
N211 Ni1 N322 C323 22.3(7) . .
N311 Ni1 N322 C323 9.0(2) . .
N122 Ni1 N322 C323 -160.7(2) . .
N111 Ni1 N322 C323 -84.0(3) . .
N222 Ni1 N322 C323 96.2(2) . .
N211 Ni1 N322 N321 -168.7(5) . .
N311 Ni1 N322 N321 178.0(4) . .
N122 Ni1 N322 N321 8.3(4) . .
N111 Ni1 N322 N321 84.9(4) . .
N222 Ni1 N322 N321 -94.8(3) . .
N321 N322 C323 C324 -1.8(4) . .
Ni1 N322 C323 C324 171.1(2) . .
N321 N322 C323 C312 178.3(3) . .
Ni1 N322 C323 C312 -8.9(4) . .
N311 C312 C323 N322 2.0(5) . .
C313 C312 C323 N322 -176.6(4) . .
N311 C312 C323 C324 -178.0(4) . .
C313 C312 C323 C324 3.4(6) . .
N322 C323 C324 C325 1.3(4) . .
C312 C323 C324 C325 -178.7(4) . .
N322 N321 C325 C324 -0.8(4) . .
C326 N321 C325 C324 -174.6(3) . .
C323 C324 C325 N321 -0.3(4) . .
N322 N321 C326 C351 -85.7(4) . .
C325 N321 C326 C351 87.5(4) . .
C335 C336 N331 C332 -0.4(5) . .
C335 C336 N331 Ni4 173.8(3) . .
C333 C332 N331 C336 -0.4(5) . .
C343 C332 N331 C336 179.1(3) . .
C333 C332 N331 Ni4 -175.2(3) . .
C343 C332 N331 Ni4 4.2(4) . .
N911 Ni4 N331 C336 -103.2(9) . .
N822 Ni4 N331 C336 20.8(3) . .
N342 Ni4 N331 C336 -173.8(3) . .
N811 Ni4 N331 C336 98.9(3) . .
N922 Ni4 N331 C336 -79.8(3) . .
N911 Ni4 N331 C332 71.2(10) . .
N822 Ni4 N331 C332 -164.8(2) . .
N342 Ni4 N331 C332 0.5(2) . .
N811 Ni4 N331 C332 -86.7(3) . .
N922 Ni4 N331 C332 94.5(2) . .
N911 Ni4 N342 N341 22.5(4) . 7_655
N331 Ni4 N342 N341 -164.8(4) . 7_655
N822 Ni4 N342 N341 -104.0(5) . 7_655
N811 Ni4 N342 N341 -72.4(3) . 7_655
N922 Ni4 N342 N341 101.3(3) . 7_655
N911 Ni4 N342 C343 -178.2(2) . .
N331 Ni4 N342 C343 -5.5(2) . .
N822 Ni4 N342 C343 55.2(5) . .
N811 Ni4 N342 C343 86.9(2) . .
N922 Ni4 N342 C343 -99.4(2) . .
N341 N342 C343 C344 -1.6(4) 7_655 7_655
Ni4 N342 C343 C344 -168.1(2) . 7_655
N341 N342 C343 C332 176.1(3) 7_655 .
Ni4 N342 C343 C332 9.7(4) . .
N331 C332 C343 N342 -9.4(5) . .
C333 C332 C343 N342 170.0(3) . .
N331 C332 C343 C344 167.7(4) . 7_655
C333 C332 C343 C344 -12.8(6) . 7_655
N342 N341 C345 C344 1.5(4) 7_655 .
C346 N341 C345 C344 177.1(3) . .
C343 C344 C345 N341 -0.4(4) 7_655 .
C345 N341 C346 C361 -92.3(4) . .
N342 N341 C346 C361 83.0(4) 7_655 .
N321 C326 C351 C352 -12.0(4) . .
N321 C326 C351 C356 167.6(3) . .
C356 C351 C352 C353 -1.9(5) . .
C326 C351 C352 C353 177.8(3) . .
C351 C352 C353 C354 -1.3(5) . .
C352 C353 C354 C355 2.7(5) . .
C353 C354 C355 C361 -179.3(3) . .
C353 C354 C355 C356 -1.0(5) . .
C352 C351 C356 C355 3.5(5) . .
C326 C351 C356 C355 -176.2(3) . .
C352 C351 C356 C364 -177.7(3) . .
C326 C351 C356 C364 2.6(5) . .
C354 C355 C356 C351 -2.1(5) . .
C361 C355 C356 C351 176.3(3) . .
C354 C355 C356 C364 179.1(3) . .
C361 C355 C356 C364 -2.5(5) . .
C354 C355 C361 C362 177.9(3) . .
C356 C355 C361 C362 -0.4(5) . .
C354 C355 C361 C346 1.2(5) . .
C356 C355 C361 C346 -177.1(3) . .
N341 C346 C361 C362 6.8(5) . .
N341 C346 C361 C355 -176.5(3) . .
C355 C361 C362 C363 3.1(5) . .
C346 C361 C362 C363 179.7(3) . .
C361 C362 C363 C364 -2.8(5) . .
C362 C363 C364 C356 -0.2(5) . .
C351 C356 C364 C363 -175.9(3) . .
C355 C356 C364 C363 2.8(5) . .
N131 Ni2 N411 C416 174.6(11) . .
N522 Ni2 N411 C416 69.1(5) . .
N511 Ni2 N411 C416 -8.8(5) . .
N142 Ni2 N411 C416 -98.2(5) 7_655 .
N422 Ni2 N411 C416 171.0(5) . .
N131 Ni2 N411 C412 0.0(15) . .
N522 Ni2 N411 C412 -105.5(3) . .
N511 Ni2 N411 C412 176.6(3) . .
N142 Ni2 N411 C412 87.1(3) 7_655 .
N422 Ni2 N411 C412 -3.6(3) . .
C416 N411 C412 C413 2.6(7) . .
Ni2 N411 C412 C413 177.8(3) . .
C416 N411 C412 C423 -174.5(5) . .
Ni2 N411 C412 C423 0.7(5) . .
N411 C412 C413 C414 -2.7(7) . .
C423 C412 C413 C414 174.1(5) . .
C412 C413 C414 C415 -0.8(8) . .
C413 C414 C415 C416 4.3(10) . .
C412 N411 C416 C415 1.1(9) . .
Ni2 N411 C416 C415 -173.5(5) . .
C414 C415 C416 N411 -4.6(11) . .
C425 N421 N422 C423 -0.2(4) . .
C426 N421 N422 C423 174.8(3) . .
C425 N421 N422 Ni2 -175.5(3) . .
C426 N421 N422 Ni2 -0.5(6) . .
N131 Ni2 N422 C423 -173.6(3) . .
N411 Ni2 N422 C423 6.0(3) . .
N522 Ni2 N422 C423 94.3(3) . .
N511 Ni2 N422 C423 7.0(11) . .
N142 Ni2 N422 C423 -95.2(3) 7_655 .
N131 Ni2 N422 N421 1.5(4) . .
N411 Ni2 N422 N421 -179.0(4) . .
N522 Ni2 N422 N421 -90.6(4) . .
N511 Ni2 N422 N421 -177.9(8) . .
N142 Ni2 N422 N421 79.9(4) 7_655 .
N421 N422 C423 C424 -0.5(4) . .
Ni2 N422 C423 C424 176.5(3) . .
N421 N422 C423 C412 175.4(3) . .
Ni2 N422 C423 C412 -7.6(4) . .
N411 C412 C423 N422 4.8(6) . .
C413 C412 C423 N422 -172.2(4) . .
N411 C412 C423 C424 179.8(4) . .
C413 C412 C423 C424 2.7(7) . .
N422 C423 C424 C425 1.0(5) . .
C412 C423 C424 C425 -174.2(4) . .
C423 C424 C425 N421 -1.1(5) . .
N422 N421 C425 C424 0.9(5) . .
C426 N421 C425 C424 -174.1(4) . .
C425 N421 C426 C431 80.7(4) . .
N422 N421 C426 C431 -93.7(4) . .
N421 C426 C431 C432 4.6(5) . .
N421 C426 C431 C436 -173.5(3) . .
C436 C431 C432 C433 -2.4(6) . .
C426 C431 C432 C433 179.5(4) . .
C431 C432 C433 C434 1.6(7) . 7_655
C433 C434 C435 C441 -177.7(4) 7_655 .
C433 C434 C435 C436 1.7(6) 7_655 7_655
C432 C431 C436 C444 -178.8(3) . .
C426 C431 C436 C444 -0.7(5) . .
C432 C431 C436 C435 1.1(5) . 7_655
C426 C431 C436 C435 179.3(3) . 7_655
C434 C435 C441 C442 179.1(3) . .
C436 C435 C441 C442 -0.3(5) 7_655 .
C434 C435 C441 C826 -1.0(5) . .
C436 C435 C441 C826 179.6(3) 7_655 .
C435 C441 C442 C443 2.1(5) . 7_655
C826 C441 C442 C443 -177.8(3) . 7_655
C442 C443 C444 C436 -0.4(6) 7_655 .
C431 C436 C444 C443 178.6(3) . .
C435 C436 C444 C443 -1.3(5) 7_655 .
N131 Ni2 N511 C512 -89.7(4) . .
N411 Ni2 N511 C512 90.7(4) . .
N522 Ni2 N511 C512 0.5(3) . .
N142 Ni2 N511 C512 -167.8(4) 7_655 .
N422 Ni2 N511 C512 89.7(10) . .
N131 Ni2 N511 C516 96.7(4) . .
N411 Ni2 N511 C516 -82.9(4) . .
N522 Ni2 N511 C516 -173.1(4) . .
N142 Ni2 N511 C516 18.6(4) 7_655 .
N422 Ni2 N511 C516 -83.9(10) . .
C516 N511 C512 C513 1.1(8) . .
Ni2 N511 C512 C513 -173.1(5) . .
C516 N511 C512 C523 178.6(4) . .
Ni2 N511 C512 C523 4.4(6) . .
N511 C512 C513 C514 2.3(9) . .
C523 C512 C513 C514 -175.0(5) . .
C512 C513 C514 C515 -4.6(9) . .
C513 C514 C515 C516 3.5(9) . .
C512 N511 C516 C515 -2.5(7) . .
Ni2 N511 C516 C515 171.0(3) . .
C514 C515 C516 N511 0.2(8) . .
C525 N521 N522 C523 2.5(6) . .
C526 N521 N522 C523 171.6(4) . .
C525 N521 N522 Ni2 167.3(5) . .
C526 N521 N522 Ni2 -23.6(7) . .
N131 Ni2 N522 C523 87.7(4) . .
N411 Ni2 N522 C523 -99.0(4) . .
N511 Ni2 N522 C523 -5.8(4) . .
N142 Ni2 N522 C523 36.0(7) 7_655 .
N422 Ni2 N522 C523 -176.9(4) . .
N131 Ni2 N522 N521 -76.1(5) . .
N411 Ni2 N522 N521 97.1(5) . .
N511 Ni2 N522 N521 -169.7(5) . .
N142 Ni2 N522 N521 -127.8(5) 7_655 .
N422 Ni2 N522 N521 19.3(5) . .
N521 N522 C523 C524 0.6(6) . .
Ni2 N522 C523 C524 -168.7(4) . .
N521 N522 C523 C512 179.2(4) . .
Ni2 N522 C523 C512 10.0(6) . .
N511 C512 C523 N522 -9.7(7) . .
C513 C512 C523 N522 167.9(5) . .
N511 C512 C523 C524 168.6(7) . .
C513 C512 C523 C524 -13.8(10) . .
N522 C523 C524 C525 -3.4(8) . .
C512 C523 C524 C525 178.3(7) . .
N522 N521 C525 C524 -4.8(8) . .
C526 N521 C525 C524 -172.6(6) . .
C523 C524 C525 N521 4.9(8) . .
C525 N521 C526 C531 91.2(7) . .
N522 N521 C526 C531 -75.7(5) . .
N521 C526 C531 C532 -8.0(6) . .
N521 C526 C531 C535 174.6(4) . .
C535 C531 C532 C533 -1.5(7) . .
C526 C531 C532 C533 -178.9(4) . .
C531 C532 C533 C534 1.5(7) . .
C532 C533 C534 C732 -0.6(6) . .
C532 C531 C535 C732 0.6(6) . .
C526 C531 C535 C732 178.2(4) . .
C532 C531 C535 C542 179.4(4) . .
C526 C531 C535 C542 -3.0(6) . .
C733 C541 C542 C535 -3.0(6) . .
C732 C535 C542 C541 1.1(6) . .
C531 C535 C542 C541 -177.7(4) . .
N711 Ni3 N611 C612 -94.4(3) . .
N231 Ni3 N611 C612 88.4(3) . .
N622 Ni3 N611 C612 -3.4(3) . .
N242 Ni3 N611 C612 167.1(3) . .
N722 Ni3 N611 C612 -86.1(10) . .
N711 Ni3 N611 C616 91.1(4) . .
N231 Ni3 N611 C616 -86.0(4) . .
N622 Ni3 N611 C616 -177.8(4) . .
N242 Ni3 N611 C616 -7.3(4) . .
N722 Ni3 N611 C616 99.4(10) . .
C616 N611 C612 C613 -0.8(7) . .
Ni3 N611 C612 C613 -175.8(4) . .
C616 N611 C612 C623 178.0(4) . .
Ni3 N611 C612 C623 3.0(5) . .
N611 C612 C613 C614 2.5(8) . .
C623 C612 C613 C614 -176.2(5) . .
C612 C613 C614 C615 -1.3(8) . .
C613 C614 C615 C616 -1.5(9) . .
C612 N611 C616 C615 -2.2(7) . .
Ni3 N611 C616 C615 172.1(4) . .
C614 C615 C616 N611 3.4(8) . .
C625 N621 N622 C623 0.3(4) . .
C626 N621 N622 C623 179.8(3) . .
C625 N621 N622 Ni3 -169.6(3) . .
C626 N621 N622 Ni3 9.9(6) . .
N711 Ni3 N622 C623 98.0(3) . .
N231 Ni3 N622 C623 -84.7(3) . .
N242 Ni3 N622 C623 -31.0(6) . .
N611 Ni3 N622 C623 3.1(3) . .
N722 Ni3 N622 C623 176.0(3) . .
N711 Ni3 N622 N621 -92.7(4) . .
N231 Ni3 N622 N621 84.6(4) . .
N242 Ni3 N622 N621 138.3(4) . .
N611 Ni3 N622 N621 172.4(4) . .
N722 Ni3 N622 N621 -14.7(4) . .
N621 N622 C623 C624 0.1(4) . .
Ni3 N622 C623 C624 173.1(3) . .
N621 N622 C623 C612 -175.7(3) . .
Ni3 N622 C623 C612 -2.6(5) . .
N611 C612 C623 N622 -0.3(6) . .
C613 C612 C623 N622 178.6(4) . .
N611 C612 C623 C624 -175.0(4) . .
C613 C612 C623 C624 3.8(7) . .
N622 C623 C624 C625 -0.4(5) . .
C612 C623 C624 C625 174.6(4) . .
N622 N621 C625 C624 -0.6(5) . .
C626 N621 C625 C624 179.9(3) . .
C623 C624 C625 N621 0.6(5) . .
C625 N621 C626 C631 -101.8(4) . .
N622 N621 C626 C631 78.7(4) . .
N621 C626 C631 C632 5.8(5) . .
N621 C626 C631 C636 -173.1(3) . .
C636 C631 C632 C633 0.1(5) . .
C626 C631 C632 C633 -178.8(3) . .
C631 C632 C633 C634 1.4(6) . .
C632 C633 C634 C635 -0.2(5) . .
C633 C634 C635 C636 -2.4(5) . .
C633 C634 C635 C641 177.4(3) . .
C632 C631 C636 C644 179.4(3) . .
C626 C631 C636 C644 -1.6(5) . .
C632 C631 C636 C635 -2.8(5) . .
C626 C631 C636 C635 176.3(3) . .
C634 C635 C636 C644 -178.2(3) . .
C641 C635 C636 C644 2.0(5) . .
C634 C635 C636 C631 3.9(5) . .
C641 C635 C636 C631 -175.9(3) . .
C634 C635 C641 C642 -178.5(3) . .
C636 C635 C641 C642 1.3(5) . .
C634 C635 C641 C926 1.0(5) . .
C636 C635 C641 C926 -179.3(3) . .
C635 C641 C642 C643 -3.5(5) . .
C926 C641 C642 C643 177.0(3) . .
C641 C642 C643 C644 2.4(6) . .
C642 C643 C644 C636 1.1(6) . .
C631 C636 C644 C643 174.6(3) . .
C635 C636 C644 C643 -3.2(5) . .
N231 Ni3 N711 C712 -33.7(18) . .
N622 Ni3 N711 C712 108.3(3) . .
N242 Ni3 N711 C712 -85.2(3) . .
N611 Ni3 N711 C712 -173.7(3) . .
N722 Ni3 N711 C712 7.3(3) . .
N231 Ni3 N711 C716 144.3(16) . .
N622 Ni3 N711 C716 -73.7(3) . .
N242 Ni3 N711 C716 92.9(3) . .
N611 Ni3 N711 C716 4.3(3) . .
N722 Ni3 N711 C716 -174.6(3) . .
C716 N711 C712 C713 -2.1(6) . .
Ni3 N711 C712 C713 176.1(3) . .
C716 N711 C712 C723 175.8(3) . .
Ni3 N711 C712 C723 -6.0(4) . .
N711 C712 C713 C714 0.2(6) . .
C723 C712 C713 C714 -177.7(4) . .
C712 C713 C714 C715 1.0(6) . .
C713 C714 C715 C716 -0.1(7) . .
C712 N711 C716 C715 3.0(6) . .
Ni3 N711 C716 C715 -175.0(3) . .
C714 C715 C716 N711 -1.9(7) . .
C725 N721 N722 C723 -0.2(4) . .
C726 N721 N722 C723 -173.0(3) . .
C725 N721 N722 Ni3 174.8(3) . .
C726 N721 N722 Ni3 2.0(6) . .
N711 Ni3 N722 C723 -7.6(2) . .
N231 Ni3 N722 C723 169.5(2) . .
N622 Ni3 N722 C723 -97.3(2) . .
N242 Ni3 N722 C723 90.4(2) . .
N611 Ni3 N722 C723 -16.0(11) . .
N711 Ni3 N722 N721 177.7(4) . .
N231 Ni3 N722 N721 -5.2(4) . .
N622 Ni3 N722 N721 87.9(4) . .
N242 Ni3 N722 N721 -84.3(4) . .
N611 Ni3 N722 N721 169.3(8) . .
N721 N722 C723 C724 0.4(4) . .
Ni3 N722 C723 C724 -176.2(2) . .
N721 N722 C723 C712 -176.5(3) . .
Ni3 N722 C723 C712 6.9(4) . .
N711 C712 C723 N722 -0.8(5) . .
C713 C712 C723 N722 177.1(3) . .
N711 C712 C723 C724 -177.0(4) . .
C713 C712 C723 C724 0.9(6) . .
N722 C723 C724 C725 -0.5(4) . .
C712 C723 C724 C725 175.8(4) . .
N722 N721 C725 C724 -0.1(4) . .
C726 N721 C725 C724 172.5(3) . .
C723 C724 C725 N721 0.4(4) . .
N722 N721 C726 C731 82.4(4) . .
C725 N721 C726 C731 -89.3(4) . .
N721 C726 C731 C733 9.6(5) . .
N721 C726 C731 C732 -170.6(3) . .
C531 C535 C732 C534 0.2(5) . .
C542 C535 C732 C534 -178.6(3) . .
C531 C535 C732 C731 -178.0(3) . .
C542 C535 C732 C731 3.1(5) . .
C533 C534 C732 C535 -0.2(6) . .
C533 C534 C732 C731 177.9(4) . .
C733 C731 C732 C535 -5.8(5) . .
C726 C731 C732 C535 174.4(3) . .
C733 C731 C732 C534 176.1(3) . .
C726 C731 C732 C534 -3.8(5) . .
C732 C731 C733 C541 4.1(5) . .
C726 C731 C733 C541 -176.1(3) . .
C542 C541 C733 C731 0.3(6) . .
N911 Ni4 N811 C816 -92.2(3) . .
N331 Ni4 N811 C816 84.9(3) . .
N822 Ni4 N811 C816 177.6(3) . .
N342 Ni4 N811 C816 6.5(3) . .
N922 Ni4 N811 C816 -105.6(11) . .
N911 Ni4 N811 C812 88.9(3) . .
N331 Ni4 N811 C812 -94.0(3) . .
N822 Ni4 N811 C812 -1.2(2) . .
N342 Ni4 N811 C812 -172.3(3) . .
N922 Ni4 N811 C812 75.6(11) . .
C816 N811 C812 C813 -0.2(5) . .
Ni4 N811 C812 C813 178.8(3) . .
C816 N811 C812 C823 -178.1(3) . .
Ni4 N811 C812 C823 0.9(4) . .
N811 C812 C813 C814 -2.0(6) . .
C823 C812 C813 C814 175.8(4) . .
C812 C813 C814 C815 2.6(7) . .
C813 C814 C815 C816 -1.0(7) . .
C812 N811 C816 C815 1.8(6) . .
Ni4 N811 C816 C815 -177.0(3) . .
C814 C815 C816 N811 -1.2(7) . .
C825 N821 N822 C823 -0.5(4) . .
C826 N821 N822 C823 172.1(3) . .
C825 N821 N822 Ni4 176.1(3) . .
C826 N821 N822 Ni4 -11.4(6) . .
N911 Ni4 N822 N821 90.2(4) . .
N331 Ni4 N822 N821 -83.5(4) . .
N342 Ni4 N822 N821 -142.4(4) . .
N811 Ni4 N822 N821 -174.9(4) . .
N922 Ni4 N822 N821 11.9(4) . .
N911 Ni4 N822 C823 -93.5(3) . .
N331 Ni4 N822 C823 92.8(2) . .
N342 Ni4 N822 C823 33.9(5) . .
N811 Ni4 N822 C823 1.5(2) . .
N922 Ni4 N822 C823 -171.8(2) . .
N821 N822 C823 C824 0.3(4) . .
Ni4 N822 C823 C824 -177.3(3) . .
N821 N822 C823 C812 176.1(3) . .
Ni4 N822 C823 C812 -1.5(4) . .
N811 C812 C823 N822 0.4(5) . .
C813 C812 C823 N822 -177.5(4) . .
N811 C812 C823 C824 175.2(4) . .
C813 C812 C823 C824 -2.6(7) . .
N822 C823 C824 C825 0.0(4) . .
C812 C823 C824 C825 -175.1(4) . .
N822 N821 C825 C824 0.5(5) . .
C826 N821 C825 C824 -171.5(4) . .
C823 C824 C825 N821 -0.3(5) . .
N822 N821 C826 C441 -82.9(4) . .
C825 N821 C826 C441 88.4(5) . .
C442 C441 C826 N821 -2.2(5) . .
C435 C441 C826 N821 178.0(3) . .
N331 Ni4 N911 C916 -161.6(8) . .
N822 Ni4 N911 C916 74.3(3) . .
N342 Ni4 N911 C916 -92.3(3) . .
N811 Ni4 N911 C916 -3.8(3) . .
N922 Ni4 N911 C916 174.6(3) . .
N331 Ni4 N911 C912 19.1(11) . .
N822 Ni4 N911 C912 -105.0(3) . .
N342 Ni4 N911 C912 88.4(3) . .
N811 Ni4 N911 C912 176.9(3) . .
N922 Ni4 N911 C912 -4.7(2) . .
C916 N911 C912 C913 2.0(5) . .
Ni4 N911 C912 C913 -178.6(3) . .
C916 N911 C912 C923 -176.4(3) . .
Ni4 N911 C912 C923 3.0(4) . .
N911 C912 C913 C914 -1.0(6) . .
C923 C912 C913 C914 177.4(3) . .
C912 C913 C914 C915 -0.2(6) . .
C913 C914 C915 C916 0.4(6) . .
C912 N911 C916 C915 -1.9(6) . .
Ni4 N911 C916 C915 178.8(3) . .
C914 C915 C916 N911 0.8(6) . .
C925 N921 N922 C923 0.9(4) . .
C926 N921 N922 C923 172.4(3) . .
C925 N921 N922 Ni4 -175.5(3) . .
C926 N921 N922 Ni4 -4.0(6) . .
N911 Ni4 N922 C923 5.7(2) . .
N331 Ni4 N922 C923 -171.2(2) . .
N822 Ni4 N922 C923 94.8(2) . .
N342 Ni4 N922 C923 -92.4(2) . .
N811 Ni4 N922 C923 19.3(12) . .
N911 Ni4 N922 N921 -178.0(4) . .
N331 Ni4 N922 N921 5.1(4) . .
N822 Ni4 N922 N921 -88.9(4) . .
N342 Ni4 N922 N921 83.8(4) . .
N811 Ni4 N922 N921 -164.4(9) . .
N921 N922 C923 C924 -1.2(4) . .
Ni4 N922 C923 C924 176.5(2) . .
N921 N922 C923 C912 176.1(3) . .
Ni4 N922 C923 C912 -6.1(4) . .
N911 C912 C923 N922 2.4(5) . .
C913 C912 C923 N922 -176.1(3) . .
N911 C912 C923 C924 179.2(4) . .
C913 C912 C923 C924 0.7(6) . .
N922 C923 C924 C925 1.0(4) . .
C912 C923 C924 C925 -175.9(4) . .
N922 N921 C925 C924 -0.3(4) . .
C926 N921 C925 C924 -171.7(3) . .
C923 C924 C925 N921 -0.4(4) . .
N922 N921 C926 C641 -82.5(4) . .
C925 N921 C926 C641 87.9(4) . .
C642 C641 C926 N921 4.8(5) . .
C635 C641 C926 N921 -174.6(3) . .
