#------------------------------------------------------------------------------
#$Date: 2020-10-06 12:37:53 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257646 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/96/7059696.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_7059696
loop_
_publ_author_name
'Mkrtchyan, Anna F.'
'Hayriyan, Liana A.'
'Karapetyan, Ani J.'
'Tovmasyan, Anna S.'
'Tsaturyan, Avetis H.'
'Khrustalev, Victor N.'
'Maleev, Viktor I.'
'Saghyan, Ashot S.'
_publ_section_title
;
 Using the Ni-[(benzylprolyl)amino]benzophenone complex in the Glaser
 reaction for the synthesis of bis α-amino acids
;
_journal_issue                   28
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              11927
_journal_page_last               11932
_journal_paper_doi               10.1039/D0NJ02072A
_journal_volume                  44
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C60 H52 N6 Ni2 O6'
_chemical_formula_sum            'C60 H52 N6 Ni2 O6'
_chemical_formula_weight         1070.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-10-14 deposited with the CCDC.	2020-06-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.884(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.983(3)
_cell_length_b                   12.994(3)
_cell_length_c                   33.620(7)
_cell_measurement_reflns_used    8352
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.14
_cell_measurement_theta_min      2.22
_cell_volume                     5669(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0704
_diffrn_reflns_av_unetI/netI     0.0935
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            56162
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.507
_diffrn_reflns_theta_min         0.606
_exptl_absorpt_coefficient_mu    0.718
_exptl_absorpt_correction_T_max  0.860
_exptl_absorpt_correction_T_min  0.830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_description       prism
_exptl_crystal_F_000             2232
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.378
_refine_diff_density_min         -0.649
_refine_diff_density_rms         0.096
_refine_ls_abs_structure_details
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.08(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1286
_refine_ls_number_reflns         23063
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.1028
_refine_ls_R_factor_gt           0.0766
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.096P)²+3.93P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1852
_refine_ls_wR_factor_ref         0.1998
_reflns_Friedel_coverage         0.913
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.987
_reflns_number_gt                17022
_reflns_number_total             23063
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj02072a2.cif
_cod_data_source_block           3a_sq
_cod_depositor_comments
;Adding full bibliography for 7059696.cif.

 Adding full bibliography for 7059696.cif.
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7059696
_shelx_shelxl_version_number     2014/7
_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. 
;
_shelx_estimated_absorpt_t_min   0.841
_shelx_estimated_absorpt_t_max   0.870
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.14792(8) 0.74674(10) 0.96434(3) 0.0332(2) Uani 1 1 d . . . . .
Ni2 Ni 0.42224(9) 1.01268(11) 0.80712(3) 0.0434(3) Uani 1 1 d . . . . .
O1 O 0.1747(5) 0.6648(5) 0.92034(18) 0.0371(14) Uani 1 1 d . . . . .
O2 O 0.1077(6) 0.6161(6) 0.8619(2) 0.0512(17) Uani 1 1 d . . . . .
O3 O 0.2248(6) 0.9126(5) 1.0587(2) 0.0544(18) Uani 1 1 d . . . . .
O4 O 0.5077(5) 0.9851(5) 0.8511(2) 0.0475(16) Uani 1 1 d . . . . .
O5 O 0.5681(6) 1.0529(6) 0.9085(2) 0.0579(19) Uani 1 1 d . . . . .
O6 O 0.2237(6) 0.9485(8) 0.7204(3) 0.074(3) Uani 1 1 d . . . . .
N1 N 0.0255(6) 0.7552(5) 0.94429(18) 0.0330(11) Uani 1 1 d . . . . .
N2 N 0.1243(6) 0.8296(5) 1.00906(19) 0.0330(11) Uani 1 1 d . . . . .
N3 N 0.2887(6) 0.7215(7) 0.9852(2) 0.0468(19) Uani 1 1 d . . . . .
N4 N 0.4237(6) 1.1487(6) 0.8245(2) 0.0438(19) Uani 1 1 d . . . . .
N5 N 0.3379(6) 1.0366(6) 0.7637(3) 0.050(2) Uani 1 1 d . . . . .
N6 N 0.4206(8) 0.8687(7) 0.7924(2) 0.053(2) Uani 1 1 d . . . . .
C1 C 0.1026(6) 0.6626(6) 0.8939(2) 0.0316(18) Uani 1 1 d . . . . .
C2 C 0.0067(7) 0.7240(7) 0.9016(2) 0.038(2) Uani 1 1 d . . . . .
H2A H -0.0569 0.6811 0.8982 0.046 Uiso 1 1 calc R U . . .
C3 C 0.0024(7) 0.8196(7) 0.8748(3) 0.039(2) Uani 1 1 d . . . . .
H3A H -0.0002 0.7971 0.8466 0.047 Uiso 1 1 calc R U . . .
H3B H -0.0620 0.8577 0.8796 0.047 Uiso 1 1 calc R U . . .
C4 C 0.0889(8) 0.8886(7) 0.8809(3) 0.042(2) Uani 1 1 d . . . . .
C5 C 0.1570(8) 0.9498(8) 0.8861(3) 0.046(2) Uani 1 1 d . . . . .
C6 C 0.2362(7) 1.0246(8) 0.8910(3) 0.043(2) Uani 1 1 d . . . . .
C7 C 0.2968(8) 1.0893(8) 0.8927(3) 0.047(2) Uani 1 1 d . . . . .
C8 C 0.3746(9) 1.1735(8) 0.8949(3) 0.050(3) Uani 1 1 d . . . . .
H8A H 0.4039 1.1781 0.9225 0.060 Uiso 1 1 calc R U . . .
H8B H 0.3403 1.2398 0.8885 0.060 Uiso 1 1 calc R U . . .
C9 C 0.4623(8) 1.1557(8) 0.8660(3) 0.045(2) Uani 1 1 d . . . . .
H9A H 0.5118 1.2144 0.8684 0.054 Uiso 1 1 calc R U . . .
C10 C 0.5175(8) 1.0592(7) 0.8767(3) 0.042(2) Uani 1 1 d . . . . .
C11 C -0.0677(7) 0.7748(6) 0.9636(3) 0.0352(19) Uani 1 1 d . . . . .
C12 C -0.0637(7) 0.8157(6) 1.0040(3) 0.0335(18) Uani 1 1 d . . . . .
C13 C 0.0275(7) 0.8452(6) 1.0249(3) 0.0354(19) Uani 1 1 d . . . . .
C14 C 0.0125(8) 0.8960(8) 1.0612(3) 0.044(2) Uani 1 1 d . . . . .
H14A H 0.0710 0.9246 1.0748 0.052 Uiso 1 1 calc R U . . .
C15 C -0.0815(8) 0.9066(8) 1.0780(3) 0.046(2) Uani 1 1 d . . . . .
H15A H -0.0859 0.9397 1.1031 0.055 Uiso 1 1 calc R U . . .
C16 C -0.1684(8) 0.8706(7) 1.0594(3) 0.044(2) Uani 1 1 d . . . . .
H16A H -0.2332 0.8768 1.0715 0.053 Uiso 1 1 calc R U . . .
C17 C -0.1610(7) 0.8237(7) 1.0218(3) 0.042(2) Uani 1 1 d . . . . .
H17A H -0.2211 0.7976 1.0085 0.050 Uiso 1 1 calc R U . . .
C18 C 0.2148(8) 0.8554(7) 1.0297(3) 0.038(2) Uani 1 1 d . . . . .
C19 C 0.3095(8) 0.8107(8) 1.0125(3) 0.049(2) Uani 1 1 d . . . . .
H19A H 0.3578 0.7885 1.0347 0.059 Uiso 1 1 calc R U . . .
C20 C 0.3645(9) 0.8921(9) 0.9863(5) 0.073(4) Uani 1 1 d . . . . .
H20A H 0.3211 0.9542 0.9825 0.087 Uiso 1 1 calc R U . . .
H20B H 0.4316 0.9126 0.9987 0.087 Uiso 1 1 calc R U . . .
C21 C 0.3796(9) 0.8384(9) 0.9469(3) 0.058(3) Uani 1 1 d . . . . .
H21A H 0.3255 0.8590 0.9271 0.070 Uiso 1 1 calc R U . . .
H21B H 0.4479 0.8551 0.9364 0.070 Uiso 1 1 calc R U . . .
C22 C 0.3720(8) 0.7258(9) 0.9563(3) 0.053(2) Uani 1 1 d . . . . .
H22A H 0.3537 0.6854 0.9321 0.064 Uiso 1 1 calc R U . . .
H22B H 0.4376 0.6993 0.9681 0.064 Uiso 1 1 calc R U . . .
C23 C -0.1710(6) 0.7585(6) 0.9444(2) 0.0315(18) Uani 1 1 d . . . . .
C24 C -0.2320(7) 0.8368(7) 0.9276(3) 0.039(2) Uani 1 1 d . . . . .
H24A H -0.2049 0.9047 0.9280 0.047 Uiso 1 1 calc R U . . .
C25 C -0.3264(6) 0.8228(7) 0.9109(3) 0.038(2) Uani 1 1 d . . . . .
H25A H -0.3653 0.8789 0.9002 0.045 Uiso 1 1 calc R U . . .
C26 C -0.3668(7) 0.7189(9) 0.9098(3) 0.052(3) Uani 1 1 d . . . . .
H26A H -0.4327 0.7051 0.8979 0.062 Uiso 1 1 calc R U . . .
C27 C -0.3077(7) 0.6399(8) 0.9264(3) 0.046(2) Uani 1 1 d . . . . .
H27A H -0.3352 0.5722 0.9265 0.055 Uiso 1 1 calc R U . . .
C28 C -0.2125(7) 0.6562(7) 0.9423(3) 0.038(2) Uani 1 1 d . . . . .
H28A H -0.1728 0.5998 0.9522 0.046 Uiso 1 1 calc R U . . .
C29 C 0.2874(8) 0.6181(8) 1.0064(4) 0.053(3) Uani 1 1 d . . . . .
H29A H 0.2863 0.5623 0.9864 0.064 Uiso 1 1 calc R U . . .
H29B H 0.3516 0.6108 1.0229 0.064 Uiso 1 1 calc R U . . .
C30 C 0.1974(8) 0.6059(8) 1.0322(3) 0.048(2) Uani 1 1 d . . . . .
C31 C 0.2006(8) 0.6408(8) 1.0718(3) 0.048(2) Uani 1 1 d . . . . .
H31A H 0.2636 0.6646 1.0837 0.058 Uiso 1 1 calc R U . . .
C32 C 0.1123(9) 0.6404(10) 1.0934(4) 0.061(3) Uani 1 1 d . . . . .
H32A H 0.1147 0.6644 1.1201 0.074 Uiso 1 1 calc R U . . .
C33 C 0.0236(9) 0.6067(9) 1.0773(4) 0.057(3) Uani 1 1 d . . . . .
H33A H -0.0368 0.6097 1.0924 0.069 Uiso 1 1 calc R U . . .
C34 C 0.0172(8) 0.5676(7) 1.0391(4) 0.051(3) Uani 1 1 d . . . . .
H34A H -0.0456 0.5393 1.0287 0.061 Uiso 1 1 calc R U . . .
C35 C 0.1059(8) 0.5703(7) 1.0155(4) 0.052(3) Uani 1 1 d . . . . .
H35A H 0.1022 0.5479 0.9886 0.062 Uiso 1 1 calc R U . . .
C36 C 0.3961(7) 1.2306(9) 0.8042(3) 0.050(2) Uani 1 1 d . . . . .
C37 C 0.3578(8) 1.2265(9) 0.7630(3) 0.051(2) Uani 1 1 d . . . . .
C38 C 0.3298(8) 1.1342(10) 0.7434(3) 0.055(3) Uani 1 1 d . . . . .
C39 C 0.2932(10) 1.1445(12) 0.7021(3) 0.069(4) Uani 1 1 d . . . . .
H39A H 0.2755 1.0854 0.6867 0.083 Uiso 1 1 calc R U . . .
C40 C 0.2847(11) 1.2434(16) 0.6856(4) 0.092(5) Uani 1 1 d . . . . .
H40A H 0.2611 1.2495 0.6586 0.110 Uiso 1 1 calc R U . . .
C41 C 0.3076(11) 1.3275(11) 0.7052(4) 0.068(3) Uani 1 1 d . . . . .
H41A H 0.2975 1.3931 0.6933 0.082 Uiso 1 1 calc R U . . .
C42 C 0.3462(9) 1.3188(10) 0.7431(4) 0.060(3) Uani 1 1 d . . . . .
H42A H 0.3664 1.3799 0.7568 0.073 Uiso 1 1 calc R U . . .
C43 C 0.2920(8) 0.9555(10) 0.7476(3) 0.060(3) Uani 1 1 d . . . . .
C44 C 0.3258(8) 0.8573(9) 0.7676(3) 0.051(3) Uani 1 1 d . . . . .
H44A H 0.3365 0.8033 0.7470 0.062 Uiso 1 1 calc R U . . .
C45 C 0.2488(11) 0.8166(10) 0.7986(3) 0.085(3) Uani 1 1 d D . . . .
H45A H 0.1923 0.8667 0.8020 0.102 Uiso 0.6 1 calc R U P A 1
H45B H 0.2185 0.7503 0.7896 0.102 Uiso 0.6 1 calc R U P A 1
H45C H 0.2262 0.8715 0.8168 0.102 Uiso 0.4 1 calc R U P B 2
H45D H 0.1878 0.7834 0.7856 0.102 Uiso 0.4 1 calc R U P B 2
C46 C 0.3101(9) 0.8024(14) 0.8374(4) 0.085(3) Uani 0.75 1 d D . P C 1
H46A H 0.3007 0.8624 0.8550 0.102 Uiso 0.75 1 calc R U P C 1
H46B H 0.2868 0.7398 0.8513 0.102 Uiso 0.75 1 calc R U P C 1
C46' C 0.3188(15) 0.7393(17) 0.8196(13) 0.085(3) Uani 0.25 1 d D . P C 2
H46C H 0.3271 0.6774 0.8028 0.102 Uiso 0.25 1 calc R U P C 2
H46D H 0.2895 0.7179 0.8451 0.102 Uiso 0.25 1 calc R U P C 2
C47 C 0.4218(10) 0.7921(10) 0.8269(4) 0.085(3) Uani 1 1 d D . . . .
H47A H 0.4391 0.7215 0.8183 0.102 Uiso 0.6 1 calc R U P C 1
H47B H 0.4693 0.8135 0.8491 0.102 Uiso 0.6 1 calc R U P C 1
H47C H 0.4799 0.7430 0.8254 0.102 Uiso 0.4 1 calc R U P C 2
H47D H 0.4253 0.8275 0.8530 0.102 Uiso 0.4 1 calc R U P C 2
C48 C 0.4032(7) 1.3330(8) 0.8229(4) 0.050(3) Uani 1 1 d . . . . .
C49 C 0.5003(7) 1.3814(8) 0.8295(3) 0.052(3) Uani 1 1 d . . . . .
H49A H 0.5605 1.3479 0.8207 0.063 Uiso 1 1 calc R U . . .
C50 C 0.5099(9) 1.4757(8) 0.8483(4) 0.056(3) Uani 1 1 d . . . . .
H50A H 0.5756 1.5071 0.8521 0.068 Uiso 1 1 calc R U . . .
C51 C 0.4208(10) 1.5243(8) 0.8618(4) 0.062(3) Uani 1 1 d . . . . .
H51A H 0.4265 1.5868 0.8764 0.075 Uiso 1 1 calc R U . . .
C52 C 0.3240(8) 1.4810(8) 0.8537(4) 0.056(3) Uani 1 1 d . . . . .
H52A H 0.2634 1.5167 0.8607 0.068 Uiso 1 1 calc R U . . .
C53 C 0.3166(7) 1.3834(9) 0.8351(3) 0.054(3) Uani 1 1 d . . . . .
H53A H 0.2509 1.3523 0.8310 0.064 Uiso 1 1 calc R U . . .
C54 C 0.5172(8) 0.8427(8) 0.7710(3) 0.049(2) Uani 1 1 d . . . . .
H54A H 0.5151 0.7694 0.7631 0.058 Uiso 1 1 calc R U . . .
H54B H 0.5776 0.8526 0.7894 0.058 Uiso 1 1 calc R U . . .
C55 C 0.5298(7) 0.9089(7) 0.7343(3) 0.038(2) Uani 1 1 d . . . . .
C56 C 0.5779(7) 1.0052(8) 0.7378(3) 0.046(2) Uani 1 1 d . . . . .
H56A H 0.6018 1.0291 0.7632 0.055 Uiso 1 1 calc R U . . .
C57 C 0.5906(8) 1.0650(9) 0.7047(4) 0.058(3) Uani 1 1 d . . . . .
H57A H 0.6268 1.1285 0.7066 0.070 Uiso 1 1 calc R U . . .
C58 C 0.5486(9) 1.0303(11) 0.6676(3) 0.065(3) Uani 1 1 d . . . . .
H58A H 0.5529 1.0725 0.6446 0.078 Uiso 1 1 calc R U . . .
C59 C 0.5033(9) 0.9387(13) 0.6649(3) 0.073(4) Uani 1 1 d . . . . .
H59A H 0.4763 0.9165 0.6398 0.088 Uiso 1 1 calc R U . . .
C60 C 0.4938(7) 0.8736(9) 0.6980(3) 0.047(2) Uani 1 1 d . . . . .
H60A H 0.4635 0.8073 0.6952 0.056 Uiso 1 1 calc R U . . .
Ni3 Ni 0.88632(10) 0.23017(10) 0.70755(3) 0.0423(3) Uani 1 1 d . . . . .
Ni4 Ni 0.60642(9) 0.51199(12) 0.54773(3) 0.0458(3) Uani 1 1 d . . . . .
O7 O 0.9639(6) 0.2597(5) 0.6626(2) 0.0546(18) Uani 1 1 d . . . . .
O8 O 1.0186(9) 0.1879(7) 0.6073(3) 0.082(3) Uani 1 1 d . . . . .
O9 O 0.7367(6) 0.2985(6) 0.8036(3) 0.065(2) Uani 1 1 d . . . . .
O10 O 0.6391(5) 0.6004(6) 0.59097(19) 0.0493(17) Uani 1 1 d . . . . .
O11 O 0.5728(6) 0.6586(6) 0.6465(2) 0.0563(19) Uani 1 1 d . . . . .
O12 O 0.6665(7) 0.3195(6) 0.4621(2) 0.068(2) Uani 1 1 d . . . . .
N7 N 0.8852(7) 0.0940(6) 0.6900(2) 0.0442(19) Uani 1 1 d . . . . .
N8 N 0.8179(6) 0.2044(6) 0.7548(2) 0.0390(17) Uani 1 1 d . . . . .
N9 N 0.8906(7) 0.3748(6) 0.7221(2) 0.0448(19) Uani 1 1 d . . . . .
N10 N 0.4723(6) 0.5117(7) 0.5644(2) 0.0444(17) Uani 1 1 d . . . . .
N11 N 0.5778(7) 0.4294(7) 0.5034(2) 0.046(2) Uani 1 1 d . . . . .
N12 N 0.7493(6) 0.5111(9) 0.5350(2) 0.058(2) Uani 1 1 d . . . . .
C61 C 0.9713(10) 0.1881(9) 0.6383(3) 0.062(3) Uani 1 1 d . . . . .
C62 C 0.9083(9) 0.0922(8) 0.6469(3) 0.053(3) Uani 1 1 d . . . . .
H62A H 0.9511 0.0302 0.6415 0.063 Uiso 1 1 calc R U . . .
C63 C 0.8132(11) 0.0867(9) 0.6221(3) 0.063(3) Uani 1 1 d . . . . .
H63A H 0.8319 0.0798 0.5940 0.076 Uiso 1 1 calc R U . . .
H63B H 0.7750 0.0238 0.6294 0.076 Uiso 1 1 calc R U . . .
C64 C 0.7448(11) 0.1749(10) 0.6257(3) 0.060(3) Uani 1 1 d . . . . .
C65 C 0.6845(9) 0.2430(10) 0.6277(3) 0.056(3) Uani 1 1 d . . . . .
C66 C 0.6118(11) 0.3231(11) 0.6317(3) 0.063(4) Uani 1 1 d . . . . .
C67 C 0.5450(9) 0.3868(11) 0.6335(3) 0.060(3) Uani 1 1 d . . . . .
C68 C 0.4613(8) 0.4576(10) 0.6362(3) 0.061(3) Uani 1 1 d . . . . .
H68A H 0.4611 0.4863 0.6635 0.074 Uiso 1 1 calc R U . . .
H68B H 0.3956 0.4204 0.6314 0.074 Uiso 1 1 calc R U . . .
C69 C 0.4687(8) 0.5470(9) 0.6059(3) 0.050(2) Uani 1 1 d . . . . .
H69A H 0.4067 0.5919 0.6084 0.060 Uiso 1 1 calc R U . . .
C70 C 0.5636(8) 0.6106(9) 0.6163(3) 0.050(2) Uani 1 1 d . . . . .
C71 C 0.8702(6) 0.0141(8) 0.7099(2) 0.0384(19) Uani 1 1 d . . . . .
C72 C 0.8402(7) 0.0157(8) 0.7518(3) 0.044(2) Uani 1 1 d . . . . .
C73 C 0.8097(7) 0.1060(8) 0.7725(3) 0.042(2) Uani 1 1 d . . . . .
C74 C 0.7733(8) 0.0903(8) 0.8111(3) 0.047(2) Uani 1 1 d . . . . .
H74A H 0.7511 0.1489 0.8254 0.057 Uiso 1 1 calc R U . . .
C75 C 0.7678(8) -0.0044(9) 0.8296(3) 0.050(2) Uani 1 1 d . . . . .
H75A H 0.7427 -0.0102 0.8557 0.060 Uiso 1 1 calc R U . . .
C76 C 0.7987(8) -0.0884(9) 0.8098(3) 0.053(3) Uani 1 1 d . . . . .
H76A H 0.7956 -0.1543 0.8220 0.064 Uiso 1 1 calc R U . . .
C77 C 0.8353(7) -0.0789(9) 0.7713(3) 0.046(2) Uani 1 1 d . . . . .
H77A H 0.8575 -0.1389 0.7579 0.055 Uiso 1 1 calc R U . . .
C78 C 0.7873(7) 0.2906(8) 0.7727(3) 0.042(2) Uani 1 1 d . . . . .
C79 C 0.8095(8) 0.3866(8) 0.7523(3) 0.048(2) Uani 1 1 d . . . . .
H79A H 0.8339 0.4382 0.7726 0.058 Uiso 1 1 calc R U . . .
C80 C 0.7153(10) 0.4319(10) 0.7290(4) 0.072(3) Uani 1 1 d . . . . .
H80A H 0.6748 0.3771 0.7153 0.086 Uiso 1 1 calc R U . . .
H80B H 0.6699 0.4703 0.7468 0.086 Uiso 1 1 calc R U . . .
C81 C 0.7639(10) 0.5022(10) 0.6998(4) 0.076(4) Uani 1 1 d . . . . .
H81A H 0.7843 0.5681 0.7126 0.091 Uiso 1 1 calc R U . . .
H81B H 0.7159 0.5168 0.6770 0.091 Uiso 1 1 calc R U . . .
C82 C 0.8576(13) 0.4440(10) 0.6863(4) 0.078(4) Uani 1 1 d . . . . .
H82A H 0.9136 0.4922 0.6797 0.093 Uiso 1 1 calc R U . . .
H82B H 0.8400 0.4017 0.6626 0.093 Uiso 1 1 calc R U . . .
C83 C 0.8813(6) -0.0910(7) 0.6908(3) 0.037(2) Uani 1 1 d . . . . .
C84 C 0.9797(8) -0.1330(8) 0.6861(3) 0.048(2) Uani 1 1 d . . . . .
H84A H 1.0392 -0.0975 0.6959 0.057 Uiso 1 1 calc R U . . .
C85 C 0.9886(10) -0.2234(9) 0.6677(4) 0.066(3) Uani 1 1 d . . . . .
H85A H 1.0549 -0.2530 0.6649 0.079 Uiso 1 1 calc R U . . .
C86 C 0.9017(9) -0.2747(8) 0.6527(3) 0.057(3) Uani 1 1 d . . . . .
H86A H 0.9096 -0.3377 0.6388 0.069 Uiso 1 1 calc R U . . .
C87 C 0.8080(9) -0.2372(8) 0.6574(3) 0.055(3) Uani 1 1 d . . . . .
H87A H 0.7495 -0.2739 0.6474 0.066 Uiso 1 1 calc R U . . .
C88 C 0.7953(8) -0.1429(8) 0.6773(3) 0.045(2) Uani 1 1 d . . . . .
H88A H 0.7284 -0.1159 0.6814 0.054 Uiso 1 1 calc R U . . .
C89 C 0.9955(8) 0.4001(7) 0.7364(3) 0.045(2) Uani 1 1 d . . . . .
H89A H 0.9964 0.4708 0.7474 0.054 Uiso 1 1 calc R U . . .
H89B H 1.0424 0.3984 0.7138 0.054 Uiso 1 1 calc R U . . .
C90 C 1.0343(8) 0.3256(7) 0.7682(3) 0.048(2) Uani 1 1 d . . . . .
C91 C 1.0209(8) 0.3405(8) 0.8078(3) 0.046(2) Uani 1 1 d . . . . .
H91A H 0.9957 0.4046 0.8169 0.055 Uiso 1 1 calc R U . . .
C92 C 1.0438(9) 0.2621(9) 0.8352(3) 0.056(3) Uani 1 1 d . . . . .
H92A H 1.0321 0.2707 0.8627 0.067 Uiso 1 1 calc R U . . .
C93 C 1.0844(10) 0.1707(10) 0.8204(5) 0.073(4) Uani 1 1 d . . . . .
H93A H 1.1007 0.1173 0.8389 0.088 Uiso 1 1 calc R U . . .
C94 C 1.1022(9) 0.1536(10) 0.7814(4) 0.064(3) Uani 1 1 d . . . . .
H94A H 1.1311 0.0908 0.7725 0.077 Uiso 1 1 calc R U . . .
C95 C 1.0760(7) 0.2320(8) 0.7553(3) 0.052(2) Uani 1 1 d . . . . .
H95A H 1.0864 0.2225 0.7277 0.063 Uiso 1 1 calc R U . . .
C96 C 0.3886(7) 0.4830(6) 0.5453(3) 0.039(2) Uani 1 1 d . . . . .
C97 C 0.3906(8) 0.4468(7) 0.5039(3) 0.045(2) Uani 1 1 d . . . . .
C98 C 0.4816(8) 0.4185(8) 0.4835(3) 0.047(2) Uani 1 1 d . . . . .
C99 C 0.4701(10) 0.3826(9) 0.4454(3) 0.056(3) Uani 1 1 d . . . . .
H99A H 0.5292 0.3623 0.4314 0.068 Uiso 1 1 calc R U . . .
C100 C 0.3708(10) 0.3751(10) 0.4263(3) 0.065(3) Uani 1 1 d . . . . .
H10A H 0.3657 0.3552 0.3991 0.078 Uiso 1 1 calc R U . . .
C101 C 0.2817(9) 0.3961(9) 0.4462(3) 0.055(3) Uani 1 1 d . . . . .
H10B H 0.2154 0.3837 0.4344 0.066 Uiso 1 1 calc R U . . .
C102 C 0.2944(9) 0.4367(8) 0.4848(3) 0.052(3) Uani 1 1 d . . . . .
H10C H 0.2350 0.4580 0.4984 0.062 Uiso 1 1 calc R U . . .
C103 C 0.6618(9) 0.3850(8) 0.4888(3) 0.053(3) Uani 1 1 d . . . . .
C104 C 0.7623(9) 0.4170(9) 0.5097(3) 0.057(3) Uani 1 1 d . . . . .
H10D H 0.8133 0.4333 0.4889 0.068 Uiso 1 1 calc R U . . .
C105 C 0.8054(10) 0.3274(13) 0.5352(4) 0.093(3) Uani 1 1 d D . . . .
H10E H 0.7508 0.2914 0.5497 0.111 Uiso 0.75 1 calc R U P D 1
H10F H 0.8443 0.2773 0.5194 0.111 Uiso 0.75 1 calc R U P D 1
H10I H 0.7574 0.2682 0.5351 0.111 Uiso 0.25 1 calc R U P E 2
H10J H 0.8734 0.3045 0.5262 0.111 Uiso 0.25 1 calc R U P E 2
C106 C 0.8752(12) 0.3903(12) 0.5627(5) 0.093(3) Uani 0.75 1 d D . P F 1
H10N H 0.9423 0.4019 0.5504 0.111 Uiso 0.75 1 calc R U P F 1
H10O H 0.8877 0.3532 0.5882 0.111 Uiso 0.75 1 calc R U P F 1
C10' C 0.814(5) 0.3774(13) 0.5759(5) 0.093(3) Uani 0.25 1 d D . P F 2
H10P H 0.7524 0.3612 0.5913 0.111 Uiso 0.25 1 calc R U P F 2
H10Q H 0.8756 0.3510 0.5908 0.111 Uiso 0.25 1 calc R U P F 2
C107 C 0.8231(10) 0.4926(12) 0.5704(4) 0.093(3) Uani 1 1 d D . . . .
H10G H 0.8748 0.5485 0.5725 0.111 Uiso 0.75 1 calc R U P F 1
H10H H 0.7849 0.4899 0.5954 0.111 Uiso 0.75 1 calc R U P F 1
H10L H 0.8943 0.5129 0.5643 0.111 Uiso 0.25 1 calc R U P F 2
H10M H 0.8012 0.5304 0.5942 0.111 Uiso 0.25 1 calc R U P F 2
C108 C 0.2888(7) 0.4905(8) 0.5653(3) 0.043(2) Uani 1 1 d . . . . .
C109 C 0.2409(8) 0.5851(8) 0.5711(4) 0.052(3) Uani 1 1 d . . . . .
H10K H 0.2705 0.6470 0.5617 0.062 Uiso 1 1 calc R U . . .
C110 C 0.1479(9) 0.5865(9) 0.5911(4) 0.061(3) Uani 1 1 d . . . . .
H11A H 0.1144 0.6502 0.5956 0.073 Uiso 1 1 calc R U . . .
C111 C 0.1055(8) 0.4983(9) 0.6042(4) 0.061(3) Uani 1 1 d . . . . .
H11B H 0.0428 0.5013 0.6179 0.073 Uiso 1 1 calc R U . . .
C112 C 0.1507(8) 0.4041(9) 0.5980(3) 0.054(3) Uani 1 1 d . . . . .
H11C H 0.1199 0.3426 0.6072 0.064 Uiso 1 1 calc R U . . .
C113 C 0.2410(9) 0.4010(8) 0.5782(3) 0.053(3) Uani 1 1 d . . . . .
H11D H 0.2720 0.3362 0.5731 0.063 Uiso 1 1 calc R U . . .
C114 C 0.7776(7) 0.6081(10) 0.5147(3) 0.056(3) Uani 1 1 d . . . . .
H11E H 0.7738 0.6659 0.5338 0.067 Uiso 1 1 calc R U . . .
H11F H 0.8496 0.6030 0.5061 0.067 Uiso 1 1 calc R U . . .
C115 C 0.7096(8) 0.6300(8) 0.4799(3) 0.045(2) Uani 1 1 d . . . . .
C116 C 0.6169(13) 0.6827(9) 0.4854(4) 0.0774(18) Uani 1 1 d . . . . .
H11G H 0.5992 0.7076 0.5109 0.093 Uiso 1 1 calc R U . . .
C117 C 0.5516(13) 0.6973(9) 0.4518(4) 0.0774(18) Uani 1 1 d . . . . .
H11I H 0.4865 0.7297 0.4541 0.093 Uiso 1 1 calc R U . . .
C118 C 0.5839(13) 0.6632(9) 0.4149(4) 0.0774(18) Uani 1 1 d . . . . .
H11J H 0.5409 0.6760 0.3921 0.093 Uiso 1 1 calc R U . . .
C119 C 0.6701(13) 0.6148(9) 0.4105(4) 0.0774(18) Uani 1 1 d . . . . .
H11K H 0.6876 0.5914 0.3848 0.093 Uiso 1 1 calc R U . . .
C120 C 0.7352(13) 0.5972(9) 0.4417(4) 0.0774(18) Uani 1 1 d . . . . .
H12A H 0.7986 0.5626 0.4379 0.093 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
_geom_angle_publ_flag
N1 Ni1 O1 85.4(3) . . ?
N1 Ni1 N2 96.0(3) . . ?
O1 Ni1 N2 178.6(3) . . ?
N1 Ni1 N3 173.7(3) . . ?
O1 Ni1 N3 89.5(3) . . ?
N2 Ni1 N3 89.1(3) . . ?
N5 Ni2 O4 178.6(3) . . ?
N5 Ni2 N4 95.1(3) . . ?
O4 Ni2 N4 86.2(3) . . ?
N5 Ni2 N6 87.6(4) . . ?
O4 Ni2 N6 91.1(3) . . ?
N4 Ni2 N6 176.6(4) . . ?
C1 O1 Ni1 114.5(5) . . ?
C10 O4 Ni2 115.4(6) . . ?
C11 N1 C2 111.9(7) . . ?
C11 N1 Ni1 128.9(5) . . ?
C2 N1 Ni1 118.6(6) . . ?
C18 N2 C13 122.3(7) . . ?
C18 N2 Ni1 112.4(6) . . ?
C13 N2 Ni1 124.0(6) . . ?
C22 N3 C19 104.7(8) . . ?
C22 N3 C29 111.2(8) . . ?
C19 N3 C29 113.5(8) . . ?
C22 N3 Ni1 116.9(6) . . ?
C19 N3 Ni1 103.7(6) . . ?
C29 N3 Ni1 106.9(6) . . ?
C36 N4 C9 121.6(9) . . ?
C36 N4 Ni2 127.5(7) . . ?
C9 N4 Ni2 110.8(6) . . ?
C43 N5 C38 119.0(10) . . ?
C43 N5 Ni2 116.4(8) . . ?
C38 N5 Ni2 124.1(7) . . ?
C44 N6 C54 113.8(7) . . ?
C44 N6 C47 110.6(8) . . ?
C54 N6 C47 103.2(9) . . ?
C44 N6 Ni2 104.1(7) . . ?
C54 N6 Ni2 109.7(6) . . ?
C47 N6 Ni2 115.8(7) . . ?
O2 C1 O1 124.0(8) . . ?
O2 C1 C2 118.4(7) . . ?
O1 C1 C2 117.5(7) . . ?
N1 C2 C1 101.4(6) . . ?
N1 C2 C3 110.2(7) . . ?
C1 C2 C3 110.0(7) . . ?
N1 C2 H2A 111.6 . . ?
C1 C2 H2A 111.6 . . ?
C3 C2 H2A 111.6 . . ?
C4 C3 C2 113.9(8) . . ?
C4 C3 H3A 108.8 . . ?
C2 C3 H3A 108.8 . . ?
C4 C3 H3B 108.8 . . ?
C2 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
C5 C4 C3 176.7(10) . . ?
C4 C5 C6 177.8(11) . . ?
C7 C6 C5 175.0(10) . . ?
C6 C7 C8 179.5(12) . . ?
C7 C8 C9 111.8(8) . . ?
C7 C8 H8A 109.3 . . ?
C9 C8 H8A 109.3 . . ?
C7 C8 H8B 109.3 . . ?
C9 C8 H8B 109.3 . . ?
H8A C8 H8B 107.9 . . ?
N4 C9 C10 108.9(8) . . ?
N4 C9 C8 111.9(8) . . ?
C10 C9 C8 109.7(8) . . ?
N4 C9 H9A 108.8 . . ?
C10 C9 H9A 108.8 . . ?
C8 C9 H9A 108.8 . . ?
O5 C10 O4 124.2(9) . . ?
O5 C10 C9 120.1(8) . . ?
O4 C10 C9 115.6(9) . . ?
N1 C11 C12 119.2(8) . . ?
N1 C11 C23 123.1(7) . . ?
C12 C11 C23 117.6(7) . . ?
C13 C12 C17 120.9(8) . . ?
C13 C12 C11 124.6(8) . . ?
C17 C12 C11 114.5(8) . . ?
N2 C13 C14 123.4(9) . . ?
N2 C13 C12 121.5(8) . . ?
C14 C13 C12 115.0(8) . . ?
C15 C14 C13 123.8(10) . . ?
C15 C14 H14A 118.1 . . ?
C13 C14 H14A 118.1 . . ?
C16 C15 C14 121.0(9) . . ?
C16 C15 H15A 119.5 . . ?
C14 C15 H15A 119.5 . . ?
C15 C16 C17 118.9(9) . . ?
C15 C16 H16A 120.6 . . ?
C17 C16 H16A 120.6 . . ?
C16 C17 C12 119.9(9) . . ?
C16 C17 H17A 120.1 . . ?
C12 C17 H17A 120.1 . . ?
O3 C18 N2 127.5(9) . . ?
O3 C18 C19 118.3(9) . . ?
N2 C18 C19 114.1(8) . . ?
C18 C19 N3 113.8(8) . . ?
C18 C19 C20 110.6(9) . . ?
N3 C19 C20 104.6(9) . . ?
C18 C19 H19A 109.2 . . ?
N3 C19 H19A 109.2 . . ?
C20 C19 H19A 109.2 . . ?
C21 C20 C19 104.8(9) . . ?
C21 C20 H20A 110.8 . . ?
C19 C20 H20A 110.8 . . ?
C21 C20 H20B 110.8 . . ?
C19 C20 H20B 110.8 . . ?
H20A C20 H20B 108.9 . . ?
C22 C21 C20 104.8(9) . . ?
C22 C21 H21A 110.8 . . ?
C20 C21 H21A 110.8 . . ?
C22 C21 H21B 110.8 . . ?
C20 C21 H21B 110.8 . . ?
H21A C21 H21B 108.9 . . ?
N3 C22 C21 103.2(9) . . ?
N3 C22 H22A 111.1 . . ?
C21 C22 H22A 111.1 . . ?
N3 C22 H22B 111.1 . . ?
C21 C22 H22B 111.1 . . ?
H22A C22 H22B 109.1 . . ?
C24 C23 C28 116.6(8) . . ?
C24 C23 C11 124.3(8) . . ?
C28 C23 C11 119.1(7) . . ?
C25 C24 C23 124.5(8) . . ?
C25 C24 H24A 117.7 . . ?
C23 C24 H24A 117.7 . . ?
C24 C25 C26 117.5(8) . . ?
C24 C25 H25A 121.3 . . ?
C26 C25 H25A 121.3 . . ?
C27 C26 C25 119.0(8) . . ?
C27 C26 H26A 120.5 . . ?
C25 C26 H26A 120.5 . . ?
C28 C27 C26 122.1(10) . . ?
C28 C27 H27A 119.0 . . ?
C26 C27 H27A 119.0 . . ?
C27 C28 C23 120.2(9) . . ?
C27 C28 H28A 119.9 . . ?
C23 C28 H28A 119.9 . . ?
C30 C29 N3 112.9(8) . . ?
C30 C29 H29A 109.0 . . ?
N3 C29 H29A 109.0 . . ?
C30 C29 H29B 109.0 . . ?
N3 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?
C35 C30 C31 119.5(10) . . ?
C35 C30 C29 118.8(10) . . ?
C31 C30 C29 121.3(10) . . ?
C32 C31 C30 120.0(10) . . ?
C32 C31 H31A 120.0 . . ?
C30 C31 H31A 120.0 . . ?
C33 C32 C31 120.8(12) . . ?
C33 C32 H32A 119.6 . . ?
C31 C32 H32A 119.6 . . ?
C32 C33 C34 121.6(11) . . ?
C32 C33 H33A 119.2 . . ?
C34 C33 H33A 119.2 . . ?
C33 C34 C35 119.0(11) . . ?
C33 C34 H34A 120.5 . . ?
C35 C34 H34A 120.5 . . ?
C30 C35 C34 119.0(11) . . ?
C30 C35 H35A 120.5 . . ?
C34 C35 H35A 120.5 . . ?
N4 C36 C37 123.0(11) . . ?
N4 C36 C48 120.0(9) . . ?
C37 C36 C48 117.0(10) . . ?
C42 C37 C38 119.5(11) . . ?
C42 C37 C36 117.1(11) . . ?
C38 C37 C36 123.3(10) . . ?
C37 C38 N5 121.0(10) . . ?
C37 C38 C39 115.9(11) . . ?
N5 C38 C39 123.1(11) . . ?
C40 C39 C38 118.7(14) . . ?
C40 C39 H39A 120.6 . . ?
C38 C39 H39A 120.6 . . ?
C41 C40 C39 123.5(13) . . ?
C41 C40 H40A 118.2 . . ?
C39 C40 H40A 118.2 . . ?
C40 C41 C42 118.4(13) . . ?
C40 C41 H41A 120.8 . . ?
C42 C41 H41A 120.8 . . ?
C41 C42 C37 123.9(13) . . ?
C41 C42 H42A 118.1 . . ?
C37 C42 H42A 118.1 . . ?
O6 C43 N5 130.9(13) . . ?
O6 C43 C44 117.1(11) . . ?
N5 C43 C44 111.9(10) . . ?
N6 C44 C43 113.3(9) . . ?
N6 C44 C45 101.6(9) . . ?
C43 C44 C45 113.8(10) . . ?
N6 C44 H44A 109.3 . . ?
C43 C44 H44A 109.3 . . ?
C45 C44 H44A 109.3 . . ?
C46' C45 C44 98.5(17) . . ?
C46 C45 C44 106.6(11) . . ?
C46 C45 H45A 110.4 . . ?
C44 C45 H45A 110.4 . . ?
C46 C45 H45B 110.4 . . ?
C44 C45 H45B 110.4 . . ?
H45A C45 H45B 108.6 . . ?
C46' C45 H45C 112.1 . . ?
C44 C45 H45C 112.1 . . ?
C46' C45 H45D 112.1 . . ?
C44 C45 H45D 112.1 . . ?
H45C C45 H45D 109.7 . . ?
C47 C46 C45 106.9(12) . . ?
C47 C46 H46A 110.3 . . ?
C45 C46 H46A 110.3 . . ?
C47 C46 H46B 110.3 . . ?
C45 C46 H46B 110.3 . . ?
H46A C46 H46B 108.6 . . ?
C45 C46' C47 106.8(12) . . ?
C45 C46' H46C 110.4 . . ?
C47 C46' H46C 110.4 . . ?
C45 C46' H46D 110.4 . . ?
C47 C46' H46D 110.4 . . ?
H46C C46' H46D 108.6 . . ?
C46 C47 N6 97.7(10) . . ?
C46' C47 N6 100.6(14) . . ?
C46 C47 H47A 112.2 . . ?
N6 C47 H47A 112.2 . . ?
C46 C47 H47B 112.2 . . ?
N6 C47 H47B 112.2 . . ?
H47A C47 H47B 109.8 . . ?
C46' C47 H47C 111.7 . . ?
N6 C47 H47C 111.7 . . ?
C46' C47 H47D 111.7 . . ?
N6 C47 H47D 111.7 . . ?
H47C C47 H47D 109.4 . . ?
C53 C48 C49 118.1(11) . . ?
C53 C48 C36 121.2(10) . . ?
C49 C48 C36 120.7(9) . . ?
C50 C49 C48 122.0(10) . . ?
C50 C49 H49A 119.0 . . ?
C48 C49 H49A 119.0 . . ?
C49 C50 C51 118.9(11) . . ?
C49 C50 H50A 120.6 . . ?
C51 C50 H50A 120.6 . . ?
C52 C51 C50 120.1(11) . . ?
C52 C51 H51A 120.0 . . ?
C50 C51 H51A 120.0 . . ?
C51 C52 C53 119.7(9) . . ?
C51 C52 H52A 120.2 . . ?
C53 C52 H52A 120.2 . . ?
C48 C53 C52 121.0(10) . . ?
C48 C53 H53A 119.5 . . ?
C52 C53 H53A 119.5 . . ?
N6 C54 C55 112.0(8) . . ?
N6 C54 H54A 109.2 . . ?
C55 C54 H54A 109.2 . . ?
N6 C54 H54B 109.2 . . ?
C55 C54 H54B 109.2 . . ?
H54A C54 H54B 107.9 . . ?
C60 C55 C56 120.7(9) . . ?
C60 C55 C54 119.5(9) . . ?
C56 C55 C54 119.8(8) . . ?
C57 C56 C55 120.1(10) . . ?
C57 C56 H56A 119.9 . . ?
C55 C56 H56A 119.9 . . ?
C56 C57 C58 118.8(11) . . ?
C56 C57 H57A 120.6 . . ?
C58 C57 H57A 120.6 . . ?
C59 C58 C57 120.0(11) . . ?
C59 C58 H58A 120.0 . . ?
C57 C58 H58A 120.0 . . ?
C58 C59 C60 122.5(11) . . ?
C58 C59 H59A 118.8 . . ?
C60 C59 H59A 118.8 . . ?
C55 C60 C59 117.8(11) . . ?
C55 C60 H60A 121.1 . . ?
C59 C60 H60A 121.1 . . ?
N7 Ni3 N8 95.7(3) . . ?
N7 Ni3 O7 86.5(3) . . ?
N8 Ni3 O7 175.5(3) . . ?
N7 Ni3 N9 175.9(3) . . ?
N8 Ni3 N9 88.3(3) . . ?
O7 Ni3 N9 89.6(3) . . ?
N10 Ni4 N11 94.3(4) . . ?
N10 Ni4 O10 87.6(3) . . ?
N11 Ni4 O10 177.1(3) . . ?
N10 Ni4 N12 175.2(3) . . ?
N11 Ni4 N12 89.3(4) . . ?
O10 Ni4 N12 88.9(3) . . ?
C61 O7 Ni3 115.4(6) . . ?
C70 O10 Ni4 113.7(6) . . ?
C71 N7 C62 123.1(8) . . ?
C71 N7 Ni3 128.0(7) . . ?
C62 N7 Ni3 108.8(6) . . ?
C78 N8 C73 122.7(8) . . ?
C78 N8 Ni3 112.8(6) . . ?
C73 N8 Ni3 124.1(6) . . ?
C89 N9 C79 114.9(8) . . ?
C89 N9 C82 110.7(9) . . ?
C79 N9 C82 106.5(9) . . ?
C89 N9 Ni3 108.5(6) . . ?
C79 N9 Ni3 104.8(6) . . ?
C82 N9 Ni3 111.2(7) . . ?
C96 N10 C69 120.3(8) . . ?
C96 N10 Ni4 129.4(7) . . ?
C69 N10 Ni4 110.3(6) . . ?
C103 N11 C98 120.2(9) . . ?
C103 N11 Ni4 113.4(7) . . ?
C98 N11 Ni4 126.2(7) . . ?
C114 N12 C104 113.3(8) . . ?
C114 N12 C107 109.6(10) . . ?
C104 N12 C107 103.6(9) . . ?
C114 N12 Ni4 110.7(7) . . ?
C104 N12 Ni4 105.0(7) . . ?
C107 N12 Ni4 114.6(7) . . ?
O8 C61 O7 127.6(10) . . ?
O8 C61 C62 116.6(10) . . ?
O7 C61 C62 115.7(9) . . ?
C63 C62 N7 111.1(9) . . ?
C63 C62 C61 112.3(10) . . ?
N7 C62 C61 107.4(8) . . ?
C63 C62 H62A 108.7 . . ?
N7 C62 H62A 108.7 . . ?
C61 C62 H62A 108.7 . . ?
C64 C63 C62 114.8(9) . . ?
C64 C63 H63A 108.6 . . ?
C62 C63 H63A 108.6 . . ?
C64 C63 H63B 108.6 . . ?
C62 C63 H63B 108.6 . . ?
H63A C63 H63B 107.6 . . ?
C65 C64 C63 176.0(12) . . ?
C64 C65 C66 177.7(11) . . ?
C67 C66 C65 175.2(12) . . ?
C66 C67 C68 176.5(12) . . ?
C67 C68 C69 112.1(9) . . ?
C67 C68 H68A 109.2 . . ?
C69 C68 H68A 109.2 . . ?
C67 C68 H68B 109.2 . . ?
C69 C68 H68B 109.2 . . ?
H68A C68 H68B 107.9 . . ?
N10 C69 C70 109.7(9) . . ?
N10 C69 C68 113.2(9) . . ?
C70 C69 C68 109.0(8) . . ?
N10 C69 H69A 108.3 . . ?
C70 C69 H69A 108.3 . . ?
C68 C69 H69A 108.3 . . ?
O11 C70 O10 122.9(9) . . ?
O11 C70 C69 122.5(10) . . ?
O10 C70 C69 114.3(10) . . ?
N7 C71 C72 123.3(9) . . ?
N7 C71 C83 120.1(8) . . ?
C72 C71 C83 116.6(8) . . ?
C77 C72 C73 118.6(9) . . ?
C77 C72 C71 117.0(10) . . ?
C73 C72 C71 124.3(9) . . ?
C74 C73 N8 123.3(9) . . ?
C74 C73 C72 115.9(9) . . ?
N8 C73 C72 120.9(8) . . ?
C75 C74 C73 124.5(10) . . ?
C75 C74 H74A 117.8 . . ?
C73 C74 H74A 117.8 . . ?
C76 C75 C74 118.7(9) . . ?
C76 C75 H75A 120.7 . . ?
C74 C75 H75A 120.7 . . ?
C75 C76 C77 120.0(10) . . ?
C75 C76 H76A 120.0 . . ?
C77 C76 H76A 120.0 . . ?
C72 C77 C76 122.3(11) . . ?
C72 C77 H77A 118.8 . . ?
C76 C77 H77A 118.8 . . ?
O9 C78 N8 127.8(10) . . ?
O9 C78 C79 115.9(9) . . ?
N8 C78 C79 116.1(8) . . ?
C78 C79 N9 112.7(8) . . ?
C78 C79 C80 113.5(9) . . ?
N9 C79 C80 104.9(9) . . ?
C78 C79 H79A 108.5 . . ?
N9 C79 H79A 108.5 . . ?
C80 C79 H79A 108.5 . . ?
C81 C80 C79 102.8(10) . . ?
C81 C80 H80A 111.2 . . ?
C79 C80 H80A 111.2 . . ?
C81 C80 H80B 111.2 . . ?
C79 C80 H80B 111.2 . . ?
H80A C80 H80B 109.1 . . ?
C80 C81 C82 104.5(10) . . ?
C80 C81 H81A 110.8 . . ?
C82 C81 H81A 110.8 . . ?
C80 C81 H81B 110.8 . . ?
C82 C81 H81B 110.8 . . ?
H81A C81 H81B 108.9 . . ?
C81 C82 N9 105.2(10) . . ?
C81 C82 H82A 110.7 . . ?
N9 C82 H82A 110.7 . . ?
C81 C82 H82B 110.7 . . ?
N9 C82 H82B 110.7 . . ?
H82A C82 H82B 108.8 . . ?
C88 C83 C84 120.5(10) . . ?
C88 C83 C71 119.7(8) . . ?
C84 C83 C71 119.8(8) . . ?
C85 C84 C83 119.2(10) . . ?
C85 C84 H84A 120.4 . . ?
C83 C84 H84A 120.4 . . ?
C84 C85 C86 120.5(11) . . ?
C84 C85 H85A 119.7 . . ?
C86 C85 H85A 119.7 . . ?
C87 C86 C85 121.2(10) . . ?
C87 C86 H86A 119.4 . . ?
C85 C86 H86A 119.4 . . ?
C86 C87 C88 120.0(10) . . ?
C86 C87 H87A 120.0 . . ?
C88 C87 H87A 120.0 . . ?
C83 C88 C87 118.6(10) . . ?
C83 C88 H88A 120.7 . . ?
C87 C88 H88A 120.7 . . ?
N9 C89 C90 111.8(8) . . ?
N9 C89 H89A 109.3 . . ?
C90 C89 H89A 109.3 . . ?
N9 C89 H89B 109.3 . . ?
C90 C89 H89B 109.3 . . ?
H89A C89 H89B 107.9 . . ?
C91 C90 C95 119.3(9) . . ?
C91 C90 C89 123.3(10) . . ?
C95 C90 C89 117.1(9) . . ?
C90 C91 C92 120.6(10) . . ?
C90 C91 H91A 119.7 . . ?
C92 C91 H91A 119.7 . . ?
C93 C92 C91 117.4(11) . . ?
C93 C92 H92A 121.3 . . ?
C91 C92 H92A 121.3 . . ?
C94 C93 C92 124.0(12) . . ?
C94 C93 H93A 118.0 . . ?
C92 C93 H93A 118.0 . . ?
C93 C94 C95 116.6(12) . . ?
C93 C94 H94A 121.7 . . ?
C95 C94 H94A 121.7 . . ?
C94 C95 C90 122.1(11) . . ?
C94 C95 H95A 119.0 . . ?
C90 C95 H95A 119.0 . . ?
N10 C96 C97 121.2(9) . . ?
N10 C96 C108 119.1(8) . . ?
C97 C96 C108 119.6(9) . . ?
C102 C97 C98 119.8(9) . . ?
C102 C97 C96 115.0(10) . . ?
C98 C97 C96 125.1(9) . . ?
C99 C98 N11 123.3(10) . . ?
C99 C98 C97 117.9(10) . . ?
N11 C98 C97 118.7(9) . . ?
C98 C99 C100 121.0(11) . . ?
C98 C99 H99A 119.5 . . ?
C100 C99 H99A 119.5 . . ?
C101 C100 C99 121.8(11) . . ?
C101 C100 H10A 119.1 . . ?
C99 C100 H10A 119.1 . . ?
C100 C101 C102 116.5(11) . . ?
C100 C101 H10B 121.7 . . ?
C102 C101 H10B 121.7 . . ?
C97 C102 C101 122.5(11) . . ?
C97 C102 H10C 118.8 . . ?
C101 C102 H10C 118.8 . . ?
O12 C103 N11 128.4(12) . . ?
O12 C103 C104 117.4(10) . . ?
N11 C103 C104 114.1(9) . . ?
N12 C104 C103 112.0(8) . . ?
N12 C104 C105 110.1(9) . . ?
C103 C104 C105 110.0(10) . . ?
N12 C104 H10D 108.2 . . ?
C103 C104 H10D 108.2 . . ?
C105 C104 H10D 108.2 . . ?
C106 C105 C104 97.6(12) . . ?
C10' C105 C104 101.2(16) . . ?
C106 C105 H10E 112.2 . . ?
C104 C105 H10E 112.2 . . ?
C106 C105 H10F 112.2 . . ?
C104 C105 H10F 112.2 . . ?
H10E C105 H10F 109.8 . . ?
C10' C105 H10I 111.5 . . ?
C104 C105 H10I 111.5 . . ?
C10' C105 H10J 111.5 . . ?
C104 C105 H10J 111.5 . . ?
H10I C105 H10J 109.3 . . ?
C105 C106 C107 108.4(13) . . ?
C105 C106 H10N 110.0 . . ?
C107 C106 H10N 110.0 . . ?
C105 C106 H10O 110.0 . . ?
C107 C106 H10O 110.0 . . ?
H10N C106 H10O 108.4 . . ?
C107 C10' C105 108.4(13) . . ?
C107 C10' H10P 110.0 . . ?
C105 C10' H10P 110.0 . . ?
C107 C10' H10Q 110.0 . . ?
C105 C10' H10Q 110.0 . . ?
H10P C10' H10Q 108.4 . . ?
C10' C107 N12 102(2) . . ?
C106 C107 N12 106.3(11) . . ?
C106 C107 H10G 110.5 . . ?
N12 C107 H10G 110.5 . . ?
C106 C107 H10H 110.5 . . ?
N12 C107 H10H 110.5 . . ?
H10G C107 H10H 108.7 . . ?
C10' C107 H10L 111.4 . . ?
N12 C107 H10L 111.4 . . ?
C10' C107 H10M 111.4 . . ?
N12 C107 H10M 111.4 . . ?
H10L C107 H10M 109.3 . . ?
C109 C108 C113 119.1(9) . . ?
C109 C108 C96 121.5(9) . . ?
C113 C108 C96 119.3(9) . . ?
C108 C109 C110 118.3(10) . . ?
C108 C109 H10K 120.8 . . ?
C110 C109 H10K 120.8 . . ?
C111 C110 C109 120.8(11) . . ?
C111 C110 H11A 119.6 . . ?
C109 C110 H11A 119.6 . . ?
C110 C111 C112 121.7(10) . . ?
C110 C111 H11B 119.2 . . ?
C112 C111 H11B 119.2 . . ?
C113 C112 C111 118.5(10) . . ?
C113 C112 H11C 120.8 . . ?
C111 C112 H11C 120.8 . . ?
C112 C113 C108 121.6(10) . . ?
C112 C113 H11D 119.2 . . ?
C108 C113 H11D 119.2 . . ?
C115 C114 N12 112.4(8) . . ?
C115 C114 H11E 109.1 . . ?
N12 C114 H11E 109.1 . . ?
C115 C114 H11F 109.1 . . ?
N12 C114 H11F 109.1 . . ?
H11E C114 H11F 107.9 . . ?
C120 C115 C116 120.0(11) . . ?
C120 C115 C114 121.0(11) . . ?
C116 C115 C114 118.9(10) . . ?
C117 C116 C115 117.2(14) . . ?
C117 C116 H11G 121.4 . . ?
C115 C116 H11G 121.4 . . ?
C118 C117 C116 118.8(16) . . ?
C118 C117 H11I 120.6 . . ?
C116 C117 H11I 120.6 . . ?
C119 C118 C117 122.8(14) . . ?
C119 C118 H11J 118.6 . . ?
C117 C118 H11J 118.6 . . ?
C118 C119 C120 121.0(15) . . ?
C118 C119 H11K 119.5 . . ?
C120 C119 H11K 119.5 . . ?
C119 C120 C115 120.0(15) . . ?
C119 C120 H12A 120.0 . . ?
C115 C120 H12A 120.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N1 1.709(7) . ?
Ni1 O1 1.865(6) . ?
Ni1 N2 1.883(6) . ?
Ni1 N3 1.963(8) . ?
Ni2 N5 1.824(9) . ?
Ni2 O4 1.855(7) . ?
Ni2 N4 1.861(9) . ?
Ni2 N6 1.935(9) . ?
O1 C1 1.269(10) . ?
O2 C1 1.239(10) . ?
O3 C18 1.230(11) . ?
O4 C10 1.294(11) . ?
O5 C10 1.239(12) . ?
O6 C43 1.254(14) . ?
N1 C11 1.417(11) . ?
N1 C2 1.503(10) . ?
N2 C18 1.385(12) . ?
N2 C13 1.395(11) . ?
N3 C22 1.478(12) . ?
N3 C19 1.499(13) . ?
N3 C29 1.523(14) . ?
N4 C36 1.308(13) . ?
N4 C9 1.472(13) . ?
N5 C43 1.318(14) . ?
N5 C38 1.441(15) . ?
N6 C44 1.470(15) . ?
N6 C54 1.504(14) . ?
N6 C47 1.530(15) . ?
C1 C2 1.508(12) . ?
C2 C3 1.536(12) . ?
C2 H2A 1.0000 . ?
C3 C4 1.446(14) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.198(15) . ?
C5 C6 1.421(16) . ?
C6 C7 1.152(14) . ?
C7 C8 1.489(16) . ?
C8 C9 1.539(14) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.483(14) . ?
C9 H9A 1.0000 . ?
C11 C12 1.456(12) . ?
C11 C23 1.485(12) . ?
C12 C13 1.409(13) . ?
C12 C17 1.421(12) . ?
C13 C14 1.406(13) . ?
C14 C15 1.369(14) . ?
C14 H14A 0.9500 . ?
C15 C16 1.354(15) . ?
C15 H15A 0.9500 . ?
C16 C17 1.409(14) . ?
C16 H16A 0.9500 . ?
C17 H17A 0.9500 . ?
C18 C19 1.493(14) . ?
C19 C20 1.564(15) . ?
C19 H19A 1.0000 . ?
C20 C21 1.513(18) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.501(16) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.397(12) . ?
C23 C28 1.435(12) . ?
C24 C25 1.344(13) . ?
C24 H24A 0.9500 . ?
C25 C26 1.448(14) . ?
C25 H25A 0.9500 . ?
C26 C27 1.387(15) . ?
C26 H26A 0.9500 . ?
C27 C28 1.347(13) . ?
C27 H27A 0.9500 . ?
C28 H28A 0.9500 . ?
C29 C30 1.486(15) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C35 1.378(16) . ?
C30 C31 1.405(15) . ?
C31 C32 1.376(16) . ?
C31 H31A 0.9500 . ?
C32 C33 1.330(16) . ?
C32 H32A 0.9500 . ?
C33 C34 1.382(16) . ?
C33 H33A 0.9500 . ?
C34 C35 1.420(14) . ?
C34 H34A 0.9500 . ?
C35 H35A 0.9500 . ?
C36 C37 1.457(15) . ?
C36 C48 1.473(16) . ?
C37 C42 1.378(16) . ?
C37 C38 1.410(17) . ?
C38 C39 1.459(16) . ?
C39 C40 1.40(2) . ?
C39 H39A 0.9500 . ?
C40 C41 1.31(2) . ?
C40 H40A 0.9500 . ?
C41 C42 1.359(18) . ?
C41 H41A 0.9500 . ?
C42 H42A 0.9500 . ?
C43 C44 1.501(17) . ?
C44 C45 1.559(14) . ?
C44 H44A 1.0000 . ?
C45 C46' 1.514(4) . ?
C45 C46 1.518(4) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 H45C 0.9900 . ?
C45 H45D 0.9900 . ?
C46 C47 1.511(4) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46' C47 1.516(4) . ?
C46' H46C 0.9900 . ?
C46' H46D 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 H47C 0.9900 . ?
C47 H47D 0.9900 . ?
C48 C53 1.376(14) . ?
C48 C49 1.420(14) . ?
C49 C50 1.383(16) . ?
C49 H49A 0.9500 . ?
C50 C51 1.406(15) . ?
C50 H50A 0.9500 . ?
C51 C52 1.395(17) . ?
C51 H51A 0.9500 . ?
C52 C53 1.415(17) . ?
C52 H52A 0.9500 . ?
C53 H53A 0.9500 . ?
C54 C55 1.517(14) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C60 1.373(13) . ?
C55 C56 1.402(14) . ?
C56 C57 1.374(14) . ?
C56 H56A 0.9500 . ?
C57 C58 1.419(18) . ?
C57 H57A 0.9500 . ?
C58 C59 1.33(2) . ?
C58 H58A 0.9500 . ?
C59 C60 1.405(16) . ?
C59 H59A 0.9500 . ?
C60 H60A 0.9500 . ?
Ni3 N7 1.866(8) . ?
Ni3 N8 1.876(8) . ?
Ni3 O7 1.884(7) . ?
Ni3 N9 1.942(8) . ?
Ni4 N10 1.846(8) . ?
Ni4 N11 1.863(8) . ?
Ni4 O10 1.890(7) . ?
Ni4 N12 1.918(9) . ?
O7 C61 1.244(13) . ?
O8 C61 1.227(13) . ?
O9 C78 1.253(12) . ?
O10 C70 1.325(12) . ?
O11 C70 1.196(13) . ?
O12 C103 1.239(13) . ?
N7 C71 1.253(12) . ?
N7 C62 1.490(13) . ?
N8 C78 1.337(12) . ?
N8 C73 1.416(12) . ?
N9 C89 1.468(13) . ?
N9 C79 1.495(13) . ?
N9 C82 1.551(13) . ?
N10 C96 1.298(12) . ?
N10 C69 1.473(12) . ?
N11 C103 1.342(13) . ?
N11 C98 1.404(13) . ?
N12 C114 1.485(16) . ?
N12 C104 1.504(15) . ?
N12 C107 1.520(15) . ?
C61 C62 1.523(14) . ?
C62 C63 1.467(17) . ?
C62 H62A 1.0000 . ?
C63 C64 1.46(2) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.185(19) . ?
C65 C66 1.41(2) . ?
C66 C67 1.201(19) . ?
C67 C68 1.428(19) . ?
C68 C69 1.551(15) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C70 1.515(15) . ?
C69 H69A 1.0000 . ?
C71 C72 1.474(12) . ?
C71 C83 1.519(14) . ?
C72 C77 1.395(14) . ?
C72 C73 1.426(15) . ?
C73 C74 1.411(14) . ?
C74 C75 1.382(15) . ?
C74 H74A 0.9500 . ?
C75 C76 1.346(16) . ?
C75 H75A 0.9500 . ?
C76 C77 1.400(14) . ?
C76 H76A 0.9500 . ?
C77 H77A 0.9500 . ?
C78 C79 1.457(15) . ?
C79 C80 1.547(15) . ?
C79 H79A 1.0000 . ?
C80 C81 1.497(19) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 C82 1.51(2) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C88 1.369(13) . ?
C83 C84 1.402(13) . ?
C84 C85 1.334(16) . ?
C84 H84A 0.9500 . ?
C85 C86 1.392(17) . ?
C85 H85A 0.9500 . ?
C86 C87 1.323(16) . ?
C86 H86A 0.9500 . ?
C87 C88 1.410(15) . ?
C87 H87A 0.9500 . ?
C88 H88A 0.9500 . ?
C89 C90 1.517(14) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 C91 1.361(14) . ?
C90 C95 1.406(15) . ?
C91 C92 1.397(15) . ?
C91 H91A 0.9500 . ?
C92 C93 1.397(18) . ?
C92 H92A 0.9500 . ?
C93 C94 1.360(19) . ?
C93 H93A 0.9500 . ?
C94 C95 1.380(16) . ?
C94 H94A 0.9500 . ?
C95 H95A 0.9500 . ?
C96 C97 1.471(13) . ?
C96 C108 1.482(13) . ?
C97 C102 1.392(14) . ?
C97 C98 1.433(15) . ?
C98 C99 1.369(15) . ?
C99 C100 1.424(17) . ?
C99 H99A 0.9500 . ?
C100 C101 1.383(18) . ?
C100 H10A 0.9500 . ?
C101 C102 1.405(15) . ?
C101 H10B 0.9500 . ?
C102 H10C 0.9500 . ?
C103 C104 1.519(17) . ?
C104 C105 1.541(18) . ?
C104 H10D 1.0000 . ?
C105 C106 1.513(4) . ?
C105 C10' 1.516(4) . ?
C105 H10E 0.9900 . ?
C105 H10F 0.9900 . ?
C105 H10I 0.9900 . ?
C105 H10J 0.9900 . ?
C106 C107 1.517(4) . ?
C106 H10N 0.9900 . ?
C106 H10O 0.9900 . ?
C10' C107 1.513(4) . ?
C10' H10P 0.9900 . ?
C10' H10Q 0.9900 . ?
C107 H10G 0.9900 . ?
C107 H10H 0.9900 . ?
C107 H10L 0.9900 . ?
C107 H10M 0.9900 . ?
C108 C109 1.394(14) . ?
C108 C113 1.395(14) . ?
C109 C110 1.401(16) . ?
C109 H10K 0.9500 . ?
C110 C111 1.351(16) . ?
C110 H11A 0.9500 . ?
C111 C112 1.376(17) . ?
C111 H11B 0.9500 . ?
C112 C113 1.368(15) . ?
C112 H11C 0.9500 . ?
C113 H11D 0.9500 . ?
C114 C115 1.470(15) . ?
C114 H11E 0.9900 . ?
C114 H11F 0.9900 . ?
C115 C120 1.401(17) . ?
C115 C116 1.403(19) . ?
C116 C117 1.404(18) . ?
C116 H11G 0.9500 . ?
C117 C118 1.39(2) . ?
C117 H11I 0.9500 . ?
C118 C119 1.30(2) . ?
C118 H11J 0.9500 . ?
C119 C120 1.346(18) . ?
C119 H11K 0.9500 . ?
C120 H12A 0.9500 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Ni1 O1 C1 9.0(6) . . . . ?
N3 Ni1 O1 C1 -174.7(6) . . . . ?
N4 Ni2 O4 C10 10.5(7) . . . . ?
N6 Ni2 O4 C10 -167.4(7) . . . . ?
O1 Ni1 N1 C11 155.0(7) . . . . ?
N2 Ni1 N1 C11 -25.2(7) . . . . ?
O1 Ni1 N1 C2 -15.4(6) . . . . ?
N2 Ni1 N1 C2 164.4(6) . . . . ?
N1 Ni1 N2 C18 -169.4(6) . . . . ?
N3 Ni1 N2 C18 14.2(6) . . . . ?
N1 Ni1 N2 C13 23.6(7) . . . . ?
N3 Ni1 N2 C13 -152.8(7) . . . . ?
N5 Ni2 N4 C36 -16.4(9) . . . . ?
O4 Ni2 N4 C36 163.9(8) . . . . ?
N5 Ni2 N4 C9 164.1(6) . . . . ?
O4 Ni2 N4 C9 -15.6(6) . . . . ?
N4 Ni2 N5 C43 -161.9(8) . . . . ?
N6 Ni2 N5 C43 16.0(8) . . . . ?
N4 Ni2 N5 C38 26.6(8) . . . . ?
N6 Ni2 N5 C38 -155.5(8) . . . . ?
Ni1 O1 C1 O2 176.9(7) . . . . ?
Ni1 O1 C1 C2 -0.7(10) . . . . ?
C11 N1 C2 C1 -154.9(7) . . . . ?
Ni1 N1 C2 C1 17.1(8) . . . . ?
C11 N1 C2 C3 88.7(8) . . . . ?
Ni1 N1 C2 C3 -99.4(7) . . . . ?
O2 C1 C2 N1 173.0(8) . . . . ?
O1 C1 C2 N1 -9.3(10) . . . . ?
O2 C1 C2 C3 -70.4(11) . . . . ?
O1 C1 C2 C3 107.2(9) . . . . ?
N1 C2 C3 C4 50.7(10) . . . . ?
C1 C2 C3 C4 -60.2(10) . . . . ?
C36 N4 C9 C10 -162.0(9) . . . . ?
Ni2 N4 C9 C10 17.5(9) . . . . ?
C36 N4 C9 C8 76.5(11) . . . . ?
Ni2 N4 C9 C8 -103.9(8) . . . . ?
C7 C8 C9 N4 59.2(11) . . . . ?
C7 C8 C9 C10 -61.8(11) . . . . ?
Ni2 O4 C10 O5 177.0(8) . . . . ?
Ni2 O4 C10 C9 -2.3(10) . . . . ?
N4 C9 C10 O5 170.6(9) . . . . ?
C8 C9 C10 O5 -66.6(12) . . . . ?
N4 C9 C10 O4 -10.1(12) . . . . ?
C8 C9 C10 O4 112.7(10) . . . . ?
C2 N1 C11 C12 -174.0(7) . . . . ?
Ni1 N1 C11 C12 15.1(11) . . . . ?
C2 N1 C11 C23 4.3(10) . . . . ?
Ni1 N1 C11 C23 -166.6(6) . . . . ?
N1 C11 C12 C13 5.1(12) . . . . ?
C23 C11 C12 C13 -173.3(8) . . . . ?
N1 C11 C12 C17 -174.6(7) . . . . ?
C23 C11 C12 C17 7.0(11) . . . . ?
C18 N2 C13 C14 5.7(12) . . . . ?
Ni1 N2 C13 C14 171.4(7) . . . . ?
C18 N2 C13 C12 -178.0(8) . . . . ?
Ni1 N2 C13 C12 -12.3(11) . . . . ?
C17 C12 C13 N2 174.5(8) . . . . ?
C11 C12 C13 N2 -5.2(12) . . . . ?
C17 C12 C13 C14 -8.9(12) . . . . ?
C11 C12 C13 C14 171.4(8) . . . . ?
N2 C13 C14 C15 -176.2(9) . . . . ?
C12 C13 C14 C15 7.3(13) . . . . ?
C13 C14 C15 C16 -2.2(16) . . . . ?
C14 C15 C16 C17 -1.4(15) . . . . ?
C15 C16 C17 C12 -0.4(14) . . . . ?
C13 C12 C17 C16 5.9(13) . . . . ?
C11 C12 C17 C16 -174.4(8) . . . . ?
C13 N2 C18 O3 -16.9(14) . . . . ?
Ni1 N2 C18 O3 175.8(8) . . . . ?
C13 N2 C18 C19 166.2(8) . . . . ?
Ni1 N2 C18 C19 -1.1(9) . . . . ?
O3 C18 C19 N3 164.3(9) . . . . ?
N2 C18 C19 N3 -18.6(12) . . . . ?
O3 C18 C19 C20 -78.3(12) . . . . ?
N2 C18 C19 C20 98.9(10) . . . . ?
C22 N3 C19 C18 150.1(9) . . . . ?
C29 N3 C19 C18 -88.5(10) . . . . ?
Ni1 N3 C19 C18 27.0(10) . . . . ?
C22 N3 C19 C20 29.2(10) . . . . ?
C29 N3 C19 C20 150.6(9) . . . . ?
Ni1 N3 C19 C20 -93.8(8) . . . . ?
C18 C19 C20 C21 -128.1(10) . . . . ?
N3 C19 C20 C21 -5.2(12) . . . . ?
C19 C20 C21 C22 -20.2(12) . . . . ?
C19 N3 C22 C21 -42.4(10) . . . . ?
C29 N3 C22 C21 -165.3(8) . . . . ?
Ni1 N3 C22 C21 71.7(9) . . . . ?
C20 C21 C22 N3 38.7(11) . . . . ?
N1 C11 C23 C24 -100.0(10) . . . . ?
C12 C11 C23 C24 78.3(11) . . . . ?
N1 C11 C23 C28 79.8(10) . . . . ?
C12 C11 C23 C28 -101.9(9) . . . . ?
C28 C23 C24 C25 1.8(14) . . . . ?
C11 C23 C24 C25 -178.5(9) . . . . ?
C23 C24 C25 C26 -0.9(15) . . . . ?
C24 C25 C26 C27 1.0(14) . . . . ?
C25 C26 C27 C28 -2.2(16) . . . . ?
C26 C27 C28 C23 3.2(15) . . . . ?
C24 C23 C28 C27 -2.9(13) . . . . ?
C11 C23 C28 C27 177.4(9) . . . . ?
C22 N3 C29 C30 -173.2(9) . . . . ?
C19 N3 C29 C30 69.1(11) . . . . ?
Ni1 N3 C29 C30 -44.6(10) . . . . ?
N3 C29 C30 C35 85.7(11) . . . . ?
N3 C29 C30 C31 -87.0(11) . . . . ?
C35 C30 C31 C32 -0.9(15) . . . . ?
C29 C30 C31 C32 171.8(10) . . . . ?
C30 C31 C32 C33 0.4(16) . . . . ?
C31 C32 C33 C34 2.4(18) . . . . ?
C32 C33 C34 C35 -4.6(16) . . . . ?
C31 C30 C35 C34 -1.4(14) . . . . ?
C29 C30 C35 C34 -174.2(9) . . . . ?
C33 C34 C35 C30 4.0(14) . . . . ?
C9 N4 C36 C37 179.9(9) . . . . ?
Ni2 N4 C36 C37 0.4(14) . . . . ?
C9 N4 C36 C48 -0.1(13) . . . . ?
Ni2 N4 C36 C48 -179.5(7) . . . . ?
N4 C36 C37 C42 -170.4(10) . . . . ?
C48 C36 C37 C42 9.5(14) . . . . ?
N4 C36 C37 C38 11.5(15) . . . . ?
C48 C36 C37 C38 -168.6(9) . . . . ?
C42 C37 C38 N5 -178.1(9) . . . . ?
C36 C37 C38 N5 0.0(15) . . . . ?
C42 C37 C38 C39 2.1(14) . . . . ?
C36 C37 C38 C39 -179.8(9) . . . . ?
C43 N5 C38 C37 166.2(9) . . . . ?
Ni2 N5 C38 C37 -22.4(12) . . . . ?
C43 N5 C38 C39 -14.0(14) . . . . ?
Ni2 N5 C38 C39 157.4(8) . . . . ?
C37 C38 C39 C40 -2.4(15) . . . . ?
N5 C38 C39 C40 177.8(10) . . . . ?
C38 C39 C40 C41 0(2) . . . . ?
C39 C40 C41 C42 3(2) . . . . ?
C40 C41 C42 C37 -4(2) . . . . ?
C38 C37 C42 C41 0.8(17) . . . . ?
C36 C37 C42 C41 -177.3(11) . . . . ?
C38 N5 C43 O6 -15.6(16) . . . . ?
Ni2 N5 C43 O6 172.4(9) . . . . ?
C38 N5 C43 C44 168.2(8) . . . . ?
Ni2 N5 C43 C44 -3.8(11) . . . . ?
C54 N6 C44 C43 -93.6(10) . . . . ?
C47 N6 C44 C43 150.8(9) . . . . ?
Ni2 N6 C44 C43 25.8(9) . . . . ?
C54 N6 C44 C45 143.9(9) . . . . ?
C47 N6 C44 C45 28.4(11) . . . . ?
Ni2 N6 C44 C45 -96.7(8) . . . . ?
O6 C43 C44 N6 167.1(9) . . . . ?
N5 C43 C44 N6 -16.0(12) . . . . ?
O6 C43 C44 C45 -77.5(12) . . . . ?
N5 C43 C44 C45 99.4(11) . . . . ?
N6 C44 C45 C46' -43.3(17) . . . . ?
C43 C44 C45 C46' -165.4(16) . . . . ?
N6 C44 C45 C46 -3.6(13) . . . . ?
C43 C44 C45 C46 -125.7(12) . . . . ?
C44 C45 C46 C47 -21.9(16) . . . . ?
C44 C45 C46' C47 45(3) . . . . ?
C45 C46 C47 N6 36.4(14) . . . . ?
C45 C46' C47 N6 -28(3) . . . . ?
C44 N6 C47 C46 -41.1(12) . . . . ?
C54 N6 C47 C46 -163.1(10) . . . . ?
Ni2 N6 C47 C46 77.0(11) . . . . ?
C44 N6 C47 C46' -1(2) . . . . ?
C54 N6 C47 C46' -123.2(19) . . . . ?
Ni2 N6 C47 C46' 117.0(19) . . . . ?
N4 C36 C48 C53 -104.4(12) . . . . ?
C37 C36 C48 C53 75.6(13) . . . . ?
N4 C36 C48 C49 74.2(13) . . . . ?
C37 C36 C48 C49 -105.7(12) . . . . ?
C53 C48 C49 C50 1.2(17) . . . . ?
C36 C48 C49 C50 -177.5(10) . . . . ?
C48 C49 C50 C51 0.9(17) . . . . ?
C49 C50 C51 C52 -4.4(17) . . . . ?
C50 C51 C52 C53 5.7(17) . . . . ?
C49 C48 C53 C52 0.2(16) . . . . ?
C36 C48 C53 C52 178.8(10) . . . . ?
C51 C52 C53 C48 -3.6(17) . . . . ?
C44 N6 C54 C55 58.5(11) . . . . ?
C47 N6 C54 C55 178.4(9) . . . . ?
Ni2 N6 C54 C55 -57.7(9) . . . . ?
N6 C54 C55 C60 -93.6(10) . . . . ?
N6 C54 C55 C56 86.3(10) . . . . ?
C60 C55 C56 C57 -0.7(14) . . . . ?
C54 C55 C56 C57 179.3(9) . . . . ?
C55 C56 C57 C58 3.8(15) . . . . ?
C56 C57 C58 C59 -3.8(17) . . . . ?
C57 C58 C59 C60 0.7(19) . . . . ?
C56 C55 C60 C59 -2.4(14) . . . . ?
C54 C55 C60 C59 177.6(9) . . . . ?
C58 C59 C60 C55 2.5(17) . . . . ?
N7 Ni3 O7 C61 8.8(9) . . . . ?
N9 Ni3 O7 C61 -170.1(9) . . . . ?
N10 Ni4 O10 C70 9.5(7) . . . . ?
N12 Ni4 O10 C70 -167.3(7) . . . . ?
N8 Ni3 N7 C71 -17.5(9) . . . . ?
O7 Ni3 N7 C71 158.5(9) . . . . ?
N8 Ni3 N7 C62 164.0(7) . . . . ?
O7 Ni3 N7 C62 -20.0(7) . . . . ?
N7 Ni3 N8 C78 -168.3(7) . . . . ?
N9 Ni3 N8 C78 10.8(7) . . . . ?
N7 Ni3 N8 C73 18.7(7) . . . . ?
N9 Ni3 N8 C73 -162.1(7) . . . . ?
N11 Ni4 N10 C96 -13.6(9) . . . . ?
O10 Ni4 N10 C96 164.2(9) . . . . ?
N11 Ni4 N10 C69 164.2(7) . . . . ?
O10 Ni4 N10 C69 -18.0(7) . . . . ?
N10 Ni4 N11 C103 -161.3(7) . . . . ?
N12 Ni4 N11 C103 15.6(7) . . . . ?
N10 Ni4 N11 C98 24.5(8) . . . . ?
N12 Ni4 N11 C98 -158.7(8) . . . . ?
Ni3 O7 C61 O8 -178.7(13) . . . . ?
Ni3 O7 C61 C62 5.5(15) . . . . ?
C71 N7 C62 C63 84.4(13) . . . . ?
Ni3 N7 C62 C63 -97.0(9) . . . . ?
C71 N7 C62 C61 -152.5(10) . . . . ?
Ni3 N7 C62 C61 26.1(11) . . . . ?
O8 C61 C62 C63 -75.0(16) . . . . ?
O7 C61 C62 C63 101.3(13) . . . . ?
O8 C61 C62 N7 162.7(12) . . . . ?
O7 C61 C62 N7 -21.1(15) . . . . ?
N7 C62 C63 C64 63.0(12) . . . . ?
C61 C62 C63 C64 -57.2(13) . . . . ?
C96 N10 C69 C70 -159.6(9) . . . . ?
Ni4 N10 C69 C70 22.4(10) . . . . ?
C96 N10 C69 C68 78.5(11) . . . . ?
Ni4 N10 C69 C68 -99.5(8) . . . . ?
C67 C68 C69 N10 57.4(12) . . . . ?
C67 C68 C69 C70 -65.0(13) . . . . ?
Ni4 O10 C70 O11 175.4(9) . . . . ?
Ni4 O10 C70 C69 1.8(11) . . . . ?
N10 C69 C70 O11 170.5(10) . . . . ?
C68 C69 C70 O11 -65.0(14) . . . . ?
N10 C69 C70 O10 -15.8(12) . . . . ?
C68 C69 C70 O10 108.6(10) . . . . ?
C62 N7 C71 C72 -175.5(9) . . . . ?
Ni3 N7 C71 C72 6.1(14) . . . . ?
C62 N7 C71 C83 3.5(14) . . . . ?
Ni3 N7 C71 C83 -174.8(7) . . . . ?
N7 C71 C72 C77 -174.4(9) . . . . ?
C83 C71 C72 C77 6.5(12) . . . . ?
N7 C71 C72 C73 9.9(14) . . . . ?
C83 C71 C72 C73 -169.2(8) . . . . ?
C78 N8 C73 C74 -3.1(14) . . . . ?
Ni3 N8 C73 C74 169.1(7) . . . . ?
C78 N8 C73 C72 177.9(9) . . . . ?
Ni3 N8 C73 C72 -9.8(12) . . . . ?
C77 C72 C73 C74 -2.1(13) . . . . ?
C71 C72 C73 C74 173.5(8) . . . . ?
C77 C72 C73 N8 176.9(8) . . . . ?
C71 C72 C73 N8 -7.5(14) . . . . ?
N8 C73 C74 C75 -177.7(9) . . . . ?
C72 C73 C74 C75 1.3(14) . . . . ?
C73 C74 C75 C76 -0.1(15) . . . . ?
C74 C75 C76 C77 -0.2(15) . . . . ?
C73 C72 C77 C76 2.0(14) . . . . ?
C71 C72 C77 C76 -174.0(9) . . . . ?
C75 C76 C77 C72 -0.8(15) . . . . ?
C73 N8 C78 O9 -9.9(15) . . . . ?
Ni3 N8 C78 O9 177.1(8) . . . . ?
C73 N8 C78 C79 174.6(8) . . . . ?
Ni3 N8 C78 C79 1.5(10) . . . . ?
O9 C78 C79 N9 165.8(9) . . . . ?
N8 C78 C79 N9 -18.1(12) . . . . ?
O9 C78 C79 C80 -75.1(13) . . . . ?
N8 C78 C79 C80 101.0(11) . . . . ?
C89 N9 C79 C78 -94.9(10) . . . . ?
C82 N9 C79 C78 142.1(9) . . . . ?
Ni3 N9 C79 C78 24.1(9) . . . . ?
C89 N9 C79 C80 141.2(9) . . . . ?
C82 N9 C79 C80 18.1(11) . . . . ?
Ni3 N9 C79 C80 -99.8(8) . . . . ?
C78 C79 C80 C81 -159.5(10) . . . . ?
N9 C79 C80 C81 -36.1(12) . . . . ?
C79 C80 C81 C82 40.0(13) . . . . ?
C80 C81 C82 N9 -28.9(13) . . . . ?
C89 N9 C82 C81 -119.4(11) . . . . ?
C79 N9 C82 C81 6.2(13) . . . . ?
Ni3 N9 C82 C81 119.8(9) . . . . ?
N7 C71 C83 C88 -99.3(11) . . . . ?
C72 C71 C83 C88 79.8(11) . . . . ?
N7 C71 C83 C84 78.9(12) . . . . ?
C72 C71 C83 C84 -102.0(10) . . . . ?
C88 C83 C84 C85 1.2(15) . . . . ?
C71 C83 C84 C85 -177.1(10) . . . . ?
C83 C84 C85 C86 1.2(18) . . . . ?
C84 C85 C86 C87 -2.4(19) . . . . ?
C85 C86 C87 C88 1.1(17) . . . . ?
C84 C83 C88 C87 -2.3(14) . . . . ?
C71 C83 C88 C87 175.9(8) . . . . ?
C86 C87 C88 C83 1.2(15) . . . . ?
C79 N9 C89 C90 65.8(11) . . . . ?
C82 N9 C89 C90 -173.5(9) . . . . ?
Ni3 N9 C89 C90 -51.1(9) . . . . ?
N9 C89 C90 C91 -90.1(11) . . . . ?
N9 C89 C90 C95 82.9(11) . . . . ?
C95 C90 C91 C92 -2.8(15) . . . . ?
C89 C90 C91 C92 170.0(9) . . . . ?
C90 C91 C92 C93 2.5(15) . . . . ?
C91 C92 C93 C94 -0.4(18) . . . . ?
C92 C93 C94 C95 -1.1(18) . . . . ?
C93 C94 C95 C90 0.8(16) . . . . ?
C91 C90 C95 C94 1.2(16) . . . . ?
C89 C90 C95 C94 -172.1(10) . . . . ?
C69 N10 C96 C97 -179.6(9) . . . . ?
Ni4 N10 C96 C97 -2.1(13) . . . . ?
C69 N10 C96 C108 2.6(13) . . . . ?
Ni4 N10 C96 C108 -179.8(7) . . . . ?
N10 C96 C97 C102 -168.7(9) . . . . ?
C108 C96 C97 C102 9.0(12) . . . . ?
N10 C96 C97 C98 14.1(14) . . . . ?
C108 C96 C97 C98 -168.2(9) . . . . ?
C103 N11 C98 C99 -13.8(15) . . . . ?
Ni4 N11 C98 C99 160.1(8) . . . . ?
C103 N11 C98 C97 166.6(9) . . . . ?
Ni4 N11 C98 C97 -19.5(12) . . . . ?
C102 C97 C98 C99 0.4(14) . . . . ?
C96 C97 C98 C99 177.5(9) . . . . ?
C102 C97 C98 N11 -179.9(8) . . . . ?
C96 C97 C98 N11 -2.8(14) . . . . ?
N11 C98 C99 C100 -178.6(10) . . . . ?
C97 C98 C99 C100 1.0(15) . . . . ?
C98 C99 C100 C101 -5.0(17) . . . . ?
C99 C100 C101 C102 7.2(17) . . . . ?
C98 C97 C102 C101 2.1(15) . . . . ?
C96 C97 C102 C101 -175.3(9) . . . . ?
C100 C101 C102 C97 -5.8(15) . . . . ?
C98 N11 C103 O12 -12.5(16) . . . . ?
Ni4 N11 C103 O12 172.9(9) . . . . ?
C98 N11 C103 C104 170.9(9) . . . . ?
Ni4 N11 C103 C104 -3.7(11) . . . . ?
C114 N12 C104 C103 -96.2(10) . . . . ?
C107 N12 C104 C103 145.1(10) . . . . ?
Ni4 N12 C104 C103 24.6(10) . . . . ?
C114 N12 C104 C105 141.1(10) . . . . ?
C107 N12 C104 C105 22.4(13) . . . . ?
Ni4 N12 C104 C105 -98.1(9) . . . . ?
O12 C103 C104 N12 168.2(9) . . . . ?
N11 C103 C104 N12 -14.8(13) . . . . ?
O12 C103 C104 C105 -69.0(13) . . . . ?
N11 C103 C104 C105 107.9(11) . . . . ?
N12 C104 C105 C106 -35.7(13) . . . . ?
C103 C104 C105 C106 -159.6(11) . . . . ?
N12 C104 C105 C10' 1(2) . . . . ?
C103 C104 C105 C10' -123(2) . . . . ?
C104 C105 C106 C107 35.6(16) . . . . ?
C104 C105 C10' C107 -24(4) . . . . ?
C105 C10' C107 N12 38(4) . . . . ?
C105 C106 C107 N12 -24.5(18) . . . . ?
C114 N12 C107 C10' -157(2) . . . . ?
C104 N12 C107 C10' -36(2) . . . . ?
Ni4 N12 C107 C10' 78(2) . . . . ?
C114 N12 C107 C106 -120.1(12) . . . . ?
C104 N12 C107 C106 1.1(15) . . . . ?
Ni4 N12 C107 C106 114.8(11) . . . . ?
N10 C96 C108 C109 74.0(12) . . . . ?
C97 C96 C108 C109 -103.8(11) . . . . ?
N10 C96 C108 C113 -107.0(11) . . . . ?
C97 C96 C108 C113 75.3(12) . . . . ?
C113 C108 C109 C110 2.4(16) . . . . ?
C96 C108 C109 C110 -178.5(10) . . . . ?
C108 C109 C110 C111 -0.6(19) . . . . ?
C109 C110 C111 C112 -1(2) . . . . ?
C110 C111 C112 C113 0.2(18) . . . . ?
C111 C112 C113 C108 1.7(17) . . . . ?
C109 C108 C113 C112 -3.0(16) . . . . ?
C96 C108 C113 C112 177.9(10) . . . . ?
C104 N12 C114 C115 64.3(11) . . . . ?
C107 N12 C114 C115 179.4(9) . . . . ?
Ni4 N12 C114 C115 -53.3(10) . . . . ?
N12 C114 C115 C120 -92.7(12) . . . . ?
N12 C114 C115 C116 86.0(12) . . . . ?
C120 C115 C116 C117 2.1(17) . . . . ?
C114 C115 C116 C117 -176.6(11) . . . . ?
C115 C116 C117 C118 -2.9(18) . . . . ?
C116 C117 C118 C119 3(2) . . . . ?
C117 C118 C119 C120 -2(2) . . . . ?
C118 C119 C120 C115 1.0(19) . . . . ?
C116 C115 C120 C119 -1.2(17) . . . . ?
C114 C115 C120 C119 177.5(11) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.004 0.268 0.500 797 228 ' '
2 0.428 0.335 -0.029 63 8 ' '
3 0.572 0.835 0.029 62 8 ' '
