#------------------------------------------------------------------------------
#$Date: 2021-02-04 05:30:39 +0200 (Thu, 04 Feb 2021) $
#$Revision: 261500 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/55/4135503.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_4135503
loop_
_publ_author_name
'Dong, Yuyang'
'Lund, Colton J.'
'Porter, Gerard J.'
'Clarke, Ryan M.'
'Zheng, Shao-Liang'
'Cundari, Thomas R.'
'Betley, Theodore A.'
_publ_section_title
;
 Enantioselective C-H Amination Catalyzed by Nickel Iminyl Complexes
 Supported by Anionic Bisoxazoline (BOX) Ligands.
;
_journal_issue                   2
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              817
_journal_page_last               829
_journal_paper_doi               10.1021/jacs.0c09839
_journal_volume                  143
_journal_year                    2021
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C55 H52 N3 Ni O2'
_chemical_formula_sum            'C55 H52 N3 Ni O2'
_chemical_formula_weight         845.70
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.6441(8)
_cell_length_b                   28.862(2)
_cell_length_c                   42.241(2)
_cell_measurement_reflns_used    9914
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.803
_cell_measurement_theta_min      2.272
_cell_volume                     11757.7(14)
_computing_cell_refinement       'SAINT 8.35A (Bruker-AXS, 2015)'
_computing_data_collection       'APEX3 v2016.1.0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT 8.35A (Bruker-AXS, 2015)'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2015)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
;
Bruker D8 goniometer with CCD area detector
;
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2083
_diffrn_reflns_av_unetI/netI     0.2318
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            92620
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.119
_diffrn_reflns_theta_max         25.119
_diffrn_reflns_theta_min         2.166
_diffrn_source                   'I/mS microfocus tube'
_exptl_absorpt_coefficient_mu    0.365
_exptl_absorpt_process_details   SADBAS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.956
_exptl_crystal_description       needle
_exptl_crystal_F_000             3576
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details
;
 Flack x determined using 2596 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.007(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1145
_refine_ls_number_reflns         20814
_refine_ls_number_restraints     2080
_refine_ls_restrained_S_all      0.925
_refine_ls_R_factor_all          0.1962
_refine_ls_R_factor_gt           0.0820
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0857P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1623
_refine_ls_wR_factor_ref         0.2031
_reflns_Friedel_coverage         0.811
_reflns_Friedel_fraction_full    0.986
_reflns_Friedel_fraction_max     0.986
_reflns_number_gt                9438
_reflns_number_total             20814
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c09839_si_002.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 4135500--4135503.cif.'
_cod_database_code               4135503
_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   0.6466
_shelx_estimated_absorpt_t_max   0.8012
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -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 0.25826(14) 0.58280(4) 0.72859(3) 0.0434(3) Uani 1 1 d . . . . .
O1 O 0.5013(7) 0.4820(2) 0.69502(15) 0.0527(18) Uani 1 1 d . U . . .
O2 O 0.3942(8) 0.6170(2) 0.64041(14) 0.0585(19) Uani 1 1 d . U . . .
N1 N 0.2559(9) 0.5928(2) 0.76753(16) 0.048(2) Uani 1 1 d . . . . .
N2 N 0.3354(8) 0.5255(3) 0.71647(16) 0.0421(19) Uani 1 1 d . U . . .
N3 N 0.2791(9) 0.6087(2) 0.68788(16) 0.043(2) Uani 1 1 d . U . . .
C1 C 0.3226(10) 0.4800(3) 0.7333(2) 0.045(2) Uani 1 1 d . U . . .
H1 H 0.3179 0.4850 0.7567 0.055 Uiso 1 1 calc R U . . .
C2 C 0.4625(10) 0.4581(4) 0.7243(2) 0.053(3) Uani 1 1 d . U . . .
H2A H 0.5325 0.4633 0.7410 0.063 Uiso 1 1 calc R U . . .
H2B H 0.4525 0.4244 0.7206 0.063 Uiso 1 1 calc R U . . .
C3 C 0.4362(10) 0.5219(3) 0.6947(2) 0.041(2) Uani 1 1 d . U . . .
C4 C 0.4598(11) 0.5553(3) 0.6730(2) 0.050(3) Uani 1 1 d . U . . .
H4 H 0.5401 0.5527 0.6601 0.060 Uiso 1 1 calc R U . . .
C5 C 0.3761(11) 0.5922(3) 0.6684(2) 0.044(2) Uani 1 1 d . U . . .
C6 C 0.2876(12) 0.6524(3) 0.63850(19) 0.050(3) Uani 1 1 d . U . . .
H6A H 0.2235 0.6464 0.6207 0.060 Uiso 1 1 calc R U . . .
H6B H 0.3289 0.6836 0.6359 0.060 Uiso 1 1 calc R U . . .
C7 C 0.2116(11) 0.6479(3) 0.6710(2) 0.049(3) Uani 1 1 d . U . . .
H7 H 0.1129 0.6391 0.6668 0.059 Uiso 1 1 calc R U . . .
C8 C 0.1921(11) 0.4522(4) 0.7218(3) 0.060(3) Uani 1 1 d D . . . .
C9 C 0.191(5) 0.4487(11) 0.6852(4) 0.047(4) Uani 0.322(17) 1 d DG U P A 1
C10 C 0.176(4) 0.4864(9) 0.6650(5) 0.044(4) Uani 0.322(17) 1 d G U P A 1
H10 H 0.1387 0.5146 0.6728 0.053 Uiso 0.322(17) 1 calc R U P A 1
C11 C 0.214(4) 0.4826(9) 0.6334(5) 0.061(4) Uani 0.322(17) 1 d G U P A 1
H11 H 0.2035 0.5083 0.6196 0.073 Uiso 0.322(17) 1 calc R U P A 1
C12 C 0.268(3) 0.4412(10) 0.6220(5) 0.058(4) Uani 0.322(17) 1 d G U P A 1
H12 H 0.2947 0.4386 0.6004 0.069 Uiso 0.322(17) 1 calc R U P A 1
C13 C 0.284(4) 0.4036(9) 0.6422(6) 0.070(4) Uani 0.322(17) 1 d G U P A 1
H13 H 0.3211 0.3753 0.6345 0.084 Uiso 0.322(17) 1 calc R U P A 1
C14 C 0.246(4) 0.4073(9) 0.6738(6) 0.067(4) Uani 0.322(17) 1 d G U P A 1
H14 H 0.2563 0.3816 0.6877 0.080 Uiso 0.322(17) 1 calc R U P A 1
C15 C 0.053(4) 0.4796(19) 0.7207(8) 0.034(4) Uani 0.322(17) 1 d DG U P A 1
C16 C 0.033(3) 0.5068(19) 0.7475(8) 0.046(3) Uani 0.322(17) 1 d G U P A 1
H16 H 0.1044 0.5095 0.7629 0.055 Uiso 0.322(17) 1 calc R U P A 1
C17 C -0.092(4) 0.5300(16) 0.7519(7) 0.051(4) Uani 0.322(17) 1 d G U P A 1
H17 H -0.1057 0.5485 0.7702 0.062 Uiso 0.322(17) 1 calc R U P A 1
C18 C -0.197(3) 0.5261(15) 0.7294(7) 0.051(4) Uani 0.322(17) 1 d G U P A 1
H18 H -0.2820 0.5420 0.7324 0.062 Uiso 0.322(17) 1 calc R U P A 1
C19 C -0.177(3) 0.4990(14) 0.7026(6) 0.045(4) Uani 0.322(17) 1 d G U P A 1
H19 H -0.2481 0.4963 0.6873 0.054 Uiso 0.322(17) 1 calc R U P A 1
C20 C -0.052(4) 0.4757(15) 0.6983(7) 0.041(4) Uani 0.322(17) 1 d G U P A 1
H20 H -0.0380 0.4572 0.6800 0.050 Uiso 0.322(17) 1 calc R U P A 1
C21 C 0.189(7) 0.4070(16) 0.7427(14) 0.057(4) Uani 0.322(17) 1 d DG U P A 1
C22 C 0.071(7) 0.3799(18) 0.7398(12) 0.085(6) Uani 0.322(17) 1 d G U P A 1
H22 H 0.0020 0.3877 0.7245 0.102 Uiso 0.322(17) 1 calc R U P A 1
C23 C 0.052(6) 0.3414(15) 0.7591(11) 0.087(7) Uani 0.322(17) 1 d G U P A 1
H23 H -0.0286 0.3229 0.7570 0.104 Uiso 0.322(17) 1 calc R U P A 1
C24 C 0.153(6) 0.3300(13) 0.7814(11) 0.088(6) Uani 0.322(17) 1 d G U P A 1
H24 H 0.1403 0.3037 0.7946 0.105 Uiso 0.322(17) 1 calc R U P A 1
C25 C 0.271(5) 0.3571(16) 0.7844(13) 0.080(5) Uani 0.322(17) 1 d G U P A 1
H25 H 0.3397 0.3493 0.7996 0.096 Uiso 0.322(17) 1 calc R U P A 1
C26 C 0.289(5) 0.3956(15) 0.7651(15) 0.066(5) Uani 0.322(17) 1 d G U P A 1
H26 H 0.3703 0.4141 0.7671 0.080 Uiso 0.322(17) 1 calc R U P A 1
C9A C 0.222(2) 0.4362(5) 0.68747(18) 0.047(4) Uani 0.678(17) 1 d DG U P A 2
C10A C 0.1995(18) 0.4689(4) 0.6639(2) 0.044(4) Uani 0.678(17) 1 d G U P A 2
H10A H 0.1663 0.4989 0.6693 0.053 Uiso 0.678(17) 1 calc R U P A 2
C11A C 0.2252(15) 0.4578(5) 0.6324(2) 0.061(4) Uani 0.678(17) 1 d G U P A 2
H11A H 0.2096 0.4801 0.6163 0.073 Uiso 0.678(17) 1 calc R U P A 2
C12A C 0.2738(15) 0.4139(5) 0.6245(2) 0.058(4) Uani 0.678(17) 1 d G U P A 2
H12A H 0.2914 0.4063 0.6030 0.069 Uiso 0.678(17) 1 calc R U P A 2
C13A C 0.2967(16) 0.3812(4) 0.6481(3) 0.070(4) Uani 0.678(17) 1 d G U P A 2
H13A H 0.3299 0.3512 0.6427 0.084 Uiso 0.678(17) 1 calc R U P A 2
C14A C 0.2710(19) 0.3923(5) 0.6796(2) 0.067(4) Uani 0.678(17) 1 d G U P A 2
H14A H 0.2866 0.3700 0.6957 0.080 Uiso 0.678(17) 1 calc R U P A 2
C15A C 0.0563(15) 0.4796(8) 0.7295(4) 0.034(4) Uani 0.678(17) 1 d DG U P A 2
C16A C 0.0485(13) 0.5083(8) 0.7559(4) 0.046(3) Uani 0.678(17) 1 d G U P A 2
H16A H 0.1253 0.5107 0.7699 0.055 Uiso 0.678(17) 1 calc R U P A 2
C17A C -0.0715(15) 0.5336(7) 0.7618(4) 0.051(4) Uani 0.678(17) 1 d G U P A 2
H17A H -0.0768 0.5532 0.7798 0.062 Uiso 0.678(17) 1 calc R U P A 2
C18A C -0.1839(12) 0.5301(6) 0.7413(3) 0.051(4) Uani 0.678(17) 1 d G U P A 2
H18A H -0.2659 0.5473 0.7453 0.062 Uiso 0.678(17) 1 calc R U P A 2
C19A C -0.1761(12) 0.5013(6) 0.7149(3) 0.045(4) Uani 0.678(17) 1 d G U P A 2
H19A H -0.2529 0.4989 0.7009 0.054 Uiso 0.678(17) 1 calc R U P A 2
C20A C -0.0561(16) 0.4761(6) 0.7090(3) 0.041(4) Uani 0.678(17) 1 d G U P A 2
H20A H -0.0508 0.4565 0.6910 0.050 Uiso 0.678(17) 1 calc R U P A 2
C21A C 0.168(3) 0.4067(7) 0.7416(7) 0.057(4) Uani 0.678(17) 1 d DG U P A 2
C22A C 0.065(3) 0.3767(8) 0.7313(5) 0.085(6) Uani 0.678(17) 1 d G U P A 2
H22A H 0.0081 0.3849 0.7138 0.102 Uiso 0.678(17) 1 calc R U P A 2
C23A C 0.044(3) 0.3346(7) 0.7466(5) 0.087(7) Uani 0.678(17) 1 d G U P A 2
H23A H -0.0265 0.3141 0.7396 0.104 Uiso 0.678(17) 1 calc R U P A 2
C24A C 0.127(2) 0.3226(5) 0.7723(5) 0.088(6) Uani 0.678(17) 1 d G U P A 2
H24A H 0.1127 0.2939 0.7828 0.105 Uiso 0.678(17) 1 calc R U P A 2
C25A C 0.230(2) 0.3526(7) 0.7826(6) 0.080(5) Uani 0.678(17) 1 d G U P A 2
H25A H 0.2865 0.3444 0.8002 0.096 Uiso 0.678(17) 1 calc R U P A 2
C26A C 0.251(2) 0.3947(6) 0.7673(7) 0.066(5) Uani 0.678(17) 1 d G U P A 2
H26A H 0.3211 0.4152 0.7744 0.080 Uiso 0.678(17) 1 calc R U P A 2
C27 C 0.2120(11) 0.6936(3) 0.6904(2) 0.049(3) Uani 1 1 d D . . . .
C28 C 0.1203(12) 0.6887(4) 0.7214(2) 0.051(3) Uani 1 1 d . U . . .
C29 C 0.1410(14) 0.7173(4) 0.7477(2) 0.070(3) Uani 1 1 d . U . . .
H29 H 0.2190 0.7373 0.7483 0.084 Uiso 1 1 calc R U . . .
C30 C 0.0507(14) 0.7168(4) 0.7725(3) 0.074(3) Uani 1 1 d . U . . .
H30 H 0.0607 0.7387 0.7892 0.089 Uiso 1 1 calc R U . . .
C31 C -0.0526(14) 0.6854(4) 0.7736(3) 0.076(3) Uani 1 1 d . U . . .
H31 H -0.1098 0.6833 0.7918 0.091 Uiso 1 1 calc R U . . .
C32 C -0.0757(12) 0.6562(4) 0.7482(2) 0.062(3) Uani 1 1 d . U . . .
H32 H -0.1531 0.6359 0.7486 0.075 Uiso 1 1 calc R U . . .
C33 C 0.0100(12) 0.6560(4) 0.7227(3) 0.068(3) Uani 1 1 d . U . . .
H33 H -0.0035 0.6345 0.7060 0.081 Uiso 1 1 calc R U . . .
C34 C 0.131(4) 0.7332(9) 0.6711(8) 0.049(3) Uani 0.58(4) 1 d DG U P B 1
C35 C 0.047(4) 0.7195(7) 0.6461(8) 0.047(5) Uani 0.58(4) 1 d G U P B 1
H35 H 0.0386 0.6876 0.6409 0.057 Uiso 0.58(4) 1 calc R U P B 1
C36 C -0.025(3) 0.7524(8) 0.6286(6) 0.048(5) Uani 0.58(4) 1 d G U P B 1
H36 H -0.0826 0.7430 0.6115 0.058 Uiso 0.58(4) 1 calc R U P B 1
C37 C -0.013(3) 0.7991(7) 0.6362(7) 0.049(4) Uani 0.58(4) 1 d G U P B 1
H37 H -0.0626 0.8217 0.6242 0.059 Uiso 0.58(4) 1 calc R U P B 1
C38 C 0.071(4) 0.8129(7) 0.6612(8) 0.060(5) Uani 0.58(4) 1 d G U P B 1
H38 H 0.0787 0.8448 0.6664 0.072 Uiso 0.58(4) 1 calc R U P B 1
C39 C 0.143(4) 0.7799(10) 0.6787(8) 0.053(4) Uani 0.58(4) 1 d G U P B 1
H39 H 0.1999 0.7893 0.6958 0.064 Uiso 0.58(4) 1 calc R U P B 1
C40 C 0.3657(17) 0.7080(14) 0.6941(7) 0.043(4) Uani 0.58(4) 1 d DG U P B 1
C41 C 0.435(2) 0.6855(10) 0.7185(6) 0.043(5) Uani 0.58(4) 1 d G U P B 1
H41 H 0.3853 0.6660 0.7326 0.051 Uiso 0.58(4) 1 calc R U P B 1
C42 C 0.577(2) 0.6916(9) 0.7223(6) 0.047(5) Uani 0.58(4) 1 d G U P B 1
H42 H 0.6244 0.6762 0.7389 0.056 Uiso 0.58(4) 1 calc R U P B 1
C43 C 0.6497(15) 0.7202(10) 0.7016(7) 0.055(5) Uani 0.58(4) 1 d G U P B 1
H43 H 0.7468 0.7243 0.7042 0.066 Uiso 0.58(4) 1 calc R U P B 1
C44 C 0.580(2) 0.7426(11) 0.6772(7) 0.057(5) Uani 0.58(4) 1 d G U P B 1
H44 H 0.6300 0.7621 0.6630 0.068 Uiso 0.58(4) 1 calc R U P B 1
C45 C 0.438(2) 0.7365(13) 0.6734(7) 0.053(4) Uani 0.58(4) 1 d G U P B 1
H45 H 0.3910 0.7519 0.6567 0.064 Uiso 0.58(4) 1 calc R U P B 1
C34A C 0.128(6) 0.7324(12) 0.6711(12) 0.049(3) Uani 0.42(4) 1 d DG U P B 2
C35A C 0.022(5) 0.7246(9) 0.6493(11) 0.047(5) Uani 0.42(4) 1 d G U P B 2
H35A H -0.0052 0.6938 0.6444 0.057 Uiso 0.42(4) 1 calc R U P B 2
C36A C -0.044(4) 0.7618(11) 0.6348(9) 0.048(5) Uani 0.42(4) 1 d G U P B 2
H36A H -0.1158 0.7564 0.6199 0.058 Uiso 0.42(4) 1 calc R U P B 2
C37A C -0.004(5) 0.8068(10) 0.6420(10) 0.049(4) Uani 0.42(4) 1 d G U P B 2
H37A H -0.0486 0.8323 0.6321 0.059 Uiso 0.42(4) 1 calc R U P B 2
C38A C 0.102(5) 0.8147(11) 0.6638(11) 0.060(5) Uani 0.42(4) 1 d G U P B 2
H38A H 0.1291 0.8455 0.6687 0.072 Uiso 0.42(4) 1 calc R U P B 2
C39A C 0.168(5) 0.7774(14) 0.6783(12) 0.053(4) Uani 0.42(4) 1 d G U P B 2
H39A H 0.2397 0.7828 0.6931 0.064 Uiso 0.42(4) 1 calc R U P B 2
C40A C 0.360(3) 0.707(2) 0.7014(9) 0.043(4) Uani 0.42(4) 1 d DG U P B 2
C41A C 0.420(3) 0.6883(15) 0.7284(8) 0.043(5) Uani 0.42(4) 1 d G U P B 2
H41A H 0.3666 0.6699 0.7424 0.051 Uiso 0.42(4) 1 calc R U P B 2
C42A C 0.560(3) 0.6962(13) 0.7347(7) 0.047(5) Uani 0.42(4) 1 d G U P B 2
H42A H 0.6013 0.6833 0.7531 0.056 Uiso 0.42(4) 1 calc R U P B 2
C43A C 0.639(2) 0.7230(14) 0.7142(7) 0.055(5) Uani 0.42(4) 1 d G U P B 2
H43A H 0.7340 0.7284 0.7185 0.066 Uiso 0.42(4) 1 calc R U P B 2
C44A C 0.578(3) 0.7419(16) 0.6872(7) 0.057(5) Uani 0.42(4) 1 d G U P B 2
H44A H 0.6320 0.7602 0.6732 0.068 Uiso 0.42(4) 1 calc R U P B 2
C45A C 0.439(3) 0.7339(19) 0.6809(8) 0.053(4) Uani 0.42(4) 1 d G U P B 2
H45A H 0.3973 0.7468 0.6625 0.064 Uiso 0.42(4) 1 calc R U P B 2
C46 C 0.3496(11) 0.5936(4) 0.7947(2) 0.052(3) Uani 1 1 d . . . . .
C47 C 0.3367(12) 0.6411(4) 0.8111(2) 0.061(3) Uani 1 1 d . . . . .
H47A H 0.3660 0.6661 0.7964 0.073 Uiso 1 1 calc R U . . .
H47B H 0.2392 0.6468 0.8173 0.073 Uiso 1 1 calc R U . . .
C48 C 0.3089(12) 0.5537(4) 0.8181(2) 0.059(3) Uani 1 1 d . . . . .
H48A H 0.2111 0.5572 0.8248 0.071 Uiso 1 1 calc R U . . .
H48B H 0.3190 0.5233 0.8075 0.071 Uiso 1 1 calc R U . . .
C49 C 0.4972(10) 0.5841(4) 0.7847(2) 0.055(3) Uani 1 1 d . . . . .
H49A H 0.5264 0.6071 0.7687 0.066 Uiso 1 1 calc R U . . .
H49B H 0.5032 0.5529 0.7750 0.066 Uiso 1 1 calc R U . . .
C50 C 0.5942(10) 0.5866(4) 0.8135(2) 0.055(3) Uani 1 1 d . . . . .
H50 H 0.6924 0.5822 0.8065 0.066 Uiso 1 1 calc R U . . .
C51 C 0.5787(11) 0.6327(4) 0.8288(2) 0.059(3) Uani 1 1 d . . . . .
H51A H 0.6042 0.6573 0.8135 0.071 Uiso 1 1 calc R U . . .
H51B H 0.6426 0.6349 0.8471 0.071 Uiso 1 1 calc R U . . .
C52 C 0.4294(13) 0.6404(5) 0.8401(3) 0.079(4) Uani 1 1 d . . . . .
H52 H 0.4227 0.6707 0.8514 0.095 Uiso 1 1 calc R U . . .
C53 C 0.3928(16) 0.6012(5) 0.8628(2) 0.081(4) Uani 1 1 d . . . . .
H53A H 0.4558 0.6021 0.8813 0.097 Uiso 1 1 calc R U . . .
H53B H 0.2967 0.6053 0.8705 0.097 Uiso 1 1 calc R U . . .
C54 C 0.4049(12) 0.5563(4) 0.8470(2) 0.063(3) Uani 1 1 d . . . . .
H54 H 0.3765 0.5316 0.8623 0.076 Uiso 1 1 calc R U . . .
C55 C 0.5533(14) 0.5475(5) 0.8374(3) 0.083(4) Uani 1 1 d . . . . .
H55A H 0.5621 0.5167 0.8273 0.100 Uiso 1 1 calc R U . . .
H55B H 0.6146 0.5484 0.8562 0.100 Uiso 1 1 calc R U . . .
Ni2 Ni 0.61791(15) 0.47071(4) 0.49005(3) 0.0506(4) Uani 1 1 d . . . . .
O3 O 0.8230(7) 0.3900(2) 0.42879(15) 0.0492(18) Uani 1 1 d . U . . .
O4 O 0.7341(8) 0.5491(2) 0.41448(14) 0.0598(19) Uani 1 1 d . U . . .
N4 N 0.6159(9) 0.4630(2) 0.53014(16) 0.045(2) Uani 1 1 d D . . . .
N5 N 0.6718(8) 0.4234(3) 0.46182(16) 0.043(2) Uani 1 1 d . . . . .
N6 N 0.6320(9) 0.5188(3) 0.45846(18) 0.053(2) Uani 1 1 d . . . . .
C56 C 0.6510(11) 0.3726(4) 0.4656(2) 0.059(3) Uani 1 1 d . . . . .
H56 H 0.6578 0.3652 0.4886 0.071 Uiso 1 1 calc R U . . .
C57 C 0.7821(13) 0.3537(4) 0.4492(2) 0.065(3) Uani 1 1 d . . . . .
H57A H 0.8556 0.3468 0.4649 0.078 Uiso 1 1 calc R U . . .
H57B H 0.7612 0.3252 0.4371 0.078 Uiso 1 1 calc R U . . .
C58 C 0.7644(11) 0.4292(3) 0.4396(2) 0.043(2) Uani 1 1 d . U . . .
C59 C 0.7925(11) 0.4718(4) 0.4265(2) 0.055(3) Uani 1 1 d . U . . .
H59 H 0.8652 0.4742 0.4114 0.066 Uiso 1 1 calc R U . . .
C60 C 0.7203(12) 0.5107(4) 0.4344(2) 0.055(3) Uani 1 1 d . U . . .
C61 C 0.6336(12) 0.5835(4) 0.4235(2) 0.058(3) Uani 1 1 d . . . . .
H61A H 0.5621 0.5873 0.4069 0.070 Uiso 1 1 calc R U . . .
H61B H 0.6785 0.6138 0.4274 0.070 Uiso 1 1 calc R U . . .
C62 C 0.5699(11) 0.5639(3) 0.4541(2) 0.051(3) Uani 1 1 d . . . . .
H62 H 0.4681 0.5596 0.4506 0.062 Uiso 1 1 calc R U . . .
C63 C 0.5089(10) 0.3527(3) 0.4530(2) 0.049(3) Uani 1 1 d . . . . .
C64 C 0.5108(12) 0.3600(5) 0.4169(2) 0.059(3) Uani 1 1 d . . . . .
C65 C 0.5033(11) 0.4023(4) 0.4052(3) 0.061(3) Uani 1 1 d . . . . .
H65 H 0.4878 0.4272 0.4194 0.074 Uiso 1 1 calc R U . . .
C66 C 0.5174(11) 0.4130(4) 0.3715(3) 0.065(3) Uani 1 1 d . . . . .
H66 H 0.5164 0.4445 0.3650 0.078 Uiso 1 1 calc R U . . .
C67 C 0.5326(12) 0.3781(4) 0.3486(3) 0.066(3) Uani 1 1 d . . . . .
H67 H 0.5337 0.3838 0.3265 0.080 Uiso 1 1 calc R U . . .
C68 C 0.5466(12) 0.3318(4) 0.3629(2) 0.064(3) Uani 1 1 d . . . . .
H68 H 0.5572 0.3059 0.3493 0.077 Uiso 1 1 calc R U . . .
C69 C 0.5448(11) 0.3238(4) 0.3972(3) 0.060(3) Uani 1 1 d . . . . .
H69 H 0.5667 0.2942 0.4056 0.072 Uiso 1 1 calc R U . . .
C70 C 0.4947(8) 0.30065(18) 0.46180(17) 0.055(3) Uani 1 1 d G U . . .
C71 C 0.5953(7) 0.2773(2) 0.47910(16) 0.070(3) Uani 1 1 d G U . . .
H71 H 0.6759 0.2932 0.4861 0.084 Uiso 1 1 calc R U . . .
C72 C 0.5779(8) 0.2306(2) 0.48619(16) 0.075(3) Uani 1 1 d G U . . .
H72 H 0.6467 0.2146 0.4980 0.090 Uiso 1 1 calc R U . . .
C73 C 0.4599(9) 0.20731(18) 0.47597(18) 0.094(4) Uani 1 1 d G U . . .
H73 H 0.4480 0.1754 0.4808 0.113 Uiso 1 1 calc R U . . .
C74 C 0.3593(7) 0.2307(3) 0.45867(17) 0.070(3) Uani 1 1 d G U . . .
H74 H 0.2787 0.2148 0.4517 0.084 Uiso 1 1 calc R U . . .
C75 C 0.3767(7) 0.2774(3) 0.45158(15) 0.071(3) Uani 1 1 d G U . . .
H75 H 0.3079 0.2934 0.4398 0.085 Uiso 1 1 calc R U . . .
C76 C 0.3880(11) 0.3770(3) 0.4687(2) 0.049(3) Uani 1 1 d . . . . .
C77 C 0.3810(13) 0.3881(4) 0.4997(2) 0.062(3) Uani 1 1 d . . . . .
H77 H 0.4575 0.3815 0.5131 0.074 Uiso 1 1 calc R U . . .
C78 C 0.2634(15) 0.4092(4) 0.5124(3) 0.076(3) Uani 1 1 d . . . . .
H78 H 0.2666 0.4189 0.5339 0.091 Uiso 1 1 calc R U . . .
C79 C 0.1463(13) 0.4167(4) 0.4962(3) 0.071(3) Uani 1 1 d . . . . .
H79 H 0.0667 0.4301 0.5059 0.085 Uiso 1 1 calc R U . . .
C80 C 0.1479(13) 0.4039(4) 0.4647(3) 0.078(4) Uani 1 1 d . . . . .
H80 H 0.0663 0.4072 0.4523 0.094 Uiso 1 1 calc R U . . .
C81 C 0.2680(13) 0.3861(4) 0.4509(3) 0.063(3) Uani 1 1 d . . . . .
H81 H 0.2688 0.3800 0.4288 0.075 Uiso 1 1 calc R U . . .
C82 C 0.5906(11) 0.5965(3) 0.4838(2) 0.052(3) Uani 1 1 d D . . . .
C83 C 0.5197(12) 0.5799(4) 0.5139(2) 0.052(3) Uani 1 1 d . . . . .
C84 C 0.5677(13) 0.5926(4) 0.5437(3) 0.070(4) Uani 1 1 d . . . . .
H84 H 0.6523 0.6093 0.5450 0.084 Uiso 1 1 calc R U . . .
C85 C 0.4992(15) 0.5821(4) 0.5714(2) 0.069(3) Uani 1 1 d . . . . .
H85 H 0.5343 0.5917 0.5913 0.083 Uiso 1 1 calc R U . . .
C86 C 0.3793(17) 0.5576(4) 0.5689(3) 0.080(4) Uani 1 1 d . . . . .
H86 H 0.3267 0.5515 0.5874 0.096 Uiso 1 1 calc R U . . .
C87 C 0.3304(12) 0.5408(4) 0.5391(3) 0.067(3) Uani 1 1 d . . . . .
H87 H 0.2519 0.5210 0.5382 0.080 Uiso 1 1 calc R U . . .
C88 C 0.3969(12) 0.5534(3) 0.5120(2) 0.055(3) Uani 1 1 d . . . . .
H88 H 0.3609 0.5444 0.4920 0.066 Uiso 1 1 calc R U . . .
C89 C 0.511(5) 0.6440(9) 0.4763(10) 0.060(4) Uani 0.60(8) 1 d DG U P C 1
C90 C 0.412(5) 0.6452(9) 0.4525(9) 0.065(3) Uani 0.60(8) 1 d G U P C 1
H90 H 0.3953 0.6185 0.4399 0.078 Uiso 0.60(8) 1 calc R U P C 1
C91 C 0.337(4) 0.6856(12) 0.4471(9) 0.061(5) Uani 0.60(8) 1 d G U P C 1
H91 H 0.2690 0.6865 0.4308 0.073 Uiso 0.60(8) 1 calc R U P C 1
C92 C 0.361(4) 0.7247(9) 0.4655(9) 0.057(6) Uani 0.60(8) 1 d G U P C 1
H92 H 0.3100 0.7523 0.4618 0.068 Uiso 0.60(8) 1 calc R U P C 1
C93 C 0.461(5) 0.7234(8) 0.4893(8) 0.058(5) Uani 0.60(8) 1 d G U P C 1
H93 H 0.4773 0.7501 0.5019 0.070 Uiso 0.60(8) 1 calc R U P C 1
C94 C 0.536(5) 0.6831(10) 0.4947(8) 0.059(5) Uani 0.60(8) 1 d G U P C 1
H94 H 0.6036 0.6822 0.5110 0.071 Uiso 0.60(8) 1 calc R U P C 1
C89A C 0.524(7) 0.6456(12) 0.4754(15) 0.060(4) Uani 0.40(8) 1 d DG U P C 2
C90A C 0.413(7) 0.6526(12) 0.4549(13) 0.065(3) Uani 0.40(8) 1 d G U P C 2
H90A H 0.3815 0.6279 0.4418 0.078 Uiso 0.40(8) 1 calc R U P C 2
C91A C 0.348(5) 0.6955(14) 0.4536(13) 0.061(5) Uani 0.40(8) 1 d G U P C 2
H91A H 0.2725 0.7003 0.4395 0.073 Uiso 0.40(8) 1 calc R U P C 2
C92A C 0.394(5) 0.7315(10) 0.4727(13) 0.057(6) Uani 0.40(8) 1 d G U P C 2
H92A H 0.3499 0.7609 0.4718 0.068 Uiso 0.40(8) 1 calc R U P C 2
C93A C 0.505(6) 0.7246(12) 0.4932(11) 0.058(5) Uani 0.40(8) 1 d G U P C 2
H93A H 0.5364 0.7492 0.5063 0.070 Uiso 0.40(8) 1 calc R U P C 2
C94A C 0.570(6) 0.6816(16) 0.4946(13) 0.059(5) Uani 0.40(8) 1 d G U P C 2
H94A H 0.6455 0.6769 0.5086 0.071 Uiso 0.40(8) 1 calc R U P C 2
C95 C 0.7474(13) 0.6028(3) 0.4883(2) 0.048(3) Uani 1 1 d . . . . .
C96 C 0.8257(13) 0.5691(3) 0.5034(2) 0.057(3) Uani 1 1 d . . . . .
H96 H 0.7791 0.5431 0.5120 0.069 Uiso 1 1 calc R U . . .
C97 C 0.9721(12) 0.5717(4) 0.5067(2) 0.057(3) Uani 1 1 d . . . . .
H97 H 1.0228 0.5480 0.5171 0.069 Uiso 1 1 calc R U . . .
C98 C 1.0362(12) 0.6091(4) 0.4943(3) 0.062(3) Uani 1 1 d . . . . .
H98 H 1.1341 0.6116 0.4963 0.074 Uiso 1 1 calc R U . . .
C99 C 0.9684(12) 0.6420(4) 0.4799(2) 0.051(3) Uani 1 1 d . . . . .
H99 H 1.0172 0.6681 0.4719 0.061 Uiso 1 1 calc R U . . .
C100 C 0.8238(13) 0.6392(4) 0.4759(2) 0.054(3) Uani 1 1 d . . . . .
H100 H 0.7773 0.6630 0.4645 0.065 Uiso 1 1 calc R U . . .
C101 C 0.6789(14) 0.4475(4) 0.5571(3) 0.044(3) Uani 0.743(10) 1 d D U P D 1
C102 C 0.5763(15) 0.4471(6) 0.5844(3) 0.071(4) Uani 0.743(10) 1 d D U P D 1
H10B H 0.5009 0.4249 0.5796 0.085 Uiso 0.743(10) 1 calc R U P D 1
H10C H 0.5344 0.4782 0.5866 0.085 Uiso 0.743(10) 1 calc R U P D 1
C103 C 0.8021(15) 0.4793(5) 0.5649(3) 0.066(4) Uani 0.743(10) 1 d D U P D 1
H10D H 0.7696 0.5116 0.5677 0.079 Uiso 0.743(10) 1 calc R U P D 1
H10E H 0.8700 0.4787 0.5473 0.079 Uiso 0.743(10) 1 calc R U P D 1
C104 C 0.7357(17) 0.3976(4) 0.5553(3) 0.061(4) Uani 0.743(10) 1 d D U P D 1
H10F H 0.6597 0.3766 0.5488 0.073 Uiso 0.743(10) 1 calc R U P D 1
H10G H 0.8084 0.3963 0.5388 0.073 Uiso 0.743(10) 1 calc R U P D 1
C105 C 0.6458(19) 0.4332(7) 0.6165(4) 0.071(4) Uani 0.743(10) 1 d D U P D 1
H105 H 0.5756 0.4343 0.6339 0.086 Uiso 0.743(10) 1 calc R U P D 1
C106 C 0.764(2) 0.4635(6) 0.6243(4) 0.072(5) Uani 0.743(10) 1 d D U P D 1
H10H H 0.8076 0.4531 0.6443 0.086 Uiso 0.743(10) 1 calc R U P D 1
H10I H 0.7314 0.4957 0.6272 0.086 Uiso 0.743(10) 1 calc R U P D 1
C107 C 0.8727(18) 0.4613(6) 0.5965(4) 0.058(4) Uani 0.743(10) 1 d D U P D 1
H107 H 0.9535 0.4815 0.6018 0.069 Uiso 0.743(10) 1 calc R U P D 1
C108 C 0.9214(16) 0.4119(5) 0.5935(4) 0.061(4) Uani 0.743(10) 1 d D U P D 1
H10J H 0.9676 0.4022 0.6134 0.074 Uiso 0.743(10) 1 calc R U P D 1
H10K H 0.9895 0.4095 0.5761 0.074 Uiso 0.743(10) 1 calc R U P D 1
C109 C 0.7971(18) 0.3799(6) 0.5868(4) 0.058(4) Uani 0.743(10) 1 d D U P D 1
H109 H 0.8272 0.3468 0.5850 0.070 Uiso 0.743(10) 1 calc R U P D 1
C110 C 0.6784(19) 0.3847(7) 0.6088(5) 0.075(5) Uani 0.743(10) 1 d D U P D 1
H11B H 0.5957 0.3701 0.5991 0.090 Uiso 0.743(10) 1 calc R U P D 1
H11C H 0.6996 0.3678 0.6286 0.090 Uiso 0.743(10) 1 calc R U P D 1
C201 C 0.671(3) 0.4443(10) 0.5570(6) 0.061(7) Uani 0.257(10) 1 d D U P D 2
C202 C 0.650(4) 0.4862(11) 0.5783(8) 0.067(8) Uani 0.257(10) 1 d D U P D 2
H20B H 0.5504 0.4906 0.5835 0.080 Uiso 0.257(10) 1 calc R U P D 2
H20C H 0.6859 0.5148 0.5683 0.080 Uiso 0.257(10) 1 calc R U P D 2
C203 C 0.826(3) 0.4400(15) 0.5500(9) 0.068(7) Uani 0.257(10) 1 d D U P D 2
H20D H 0.8579 0.4693 0.5404 0.081 Uiso 0.257(10) 1 calc R U P D 2
H20E H 0.8388 0.4151 0.5341 0.081 Uiso 0.257(10) 1 calc R U P D 2
C204 C 0.627(4) 0.4008(11) 0.5749(9) 0.067(7) Uani 0.257(10) 1 d D U P D 2
H20F H 0.6260 0.3746 0.5598 0.081 Uiso 0.257(10) 1 calc R U P D 2
H20G H 0.5307 0.4053 0.5824 0.081 Uiso 0.257(10) 1 calc R U P D 2
C205 C 0.750(5) 0.4705(14) 0.6134(11) 0.067(7) Uani 0.257(10) 1 d D U P D 2
H205 H 0.7371 0.4953 0.6297 0.080 Uiso 0.257(10) 1 calc R U P D 2
C206 C 0.900(4) 0.4644(16) 0.6081(10) 0.071(8) Uani 0.257(10) 1 d D U P D 2
H20H H 0.9444 0.4523 0.6275 0.085 Uiso 0.257(10) 1 calc R U P D 2
H20I H 0.9429 0.4946 0.6028 0.085 Uiso 0.257(10) 1 calc R U P D 2
C207 C 0.921(5) 0.4289(15) 0.5795(9) 0.066(7) Uani 0.257(10) 1 d D U P D 2
H207 H 1.0203 0.4260 0.5734 0.079 Uiso 0.257(10) 1 calc R U P D 2
C208 C 0.858(6) 0.3830(16) 0.5872(13) 0.068(8) Uani 0.257(10) 1 d D U P D 2
H20J H 0.9296 0.3634 0.5972 0.082 Uiso 0.257(10) 1 calc R U P D 2
H20K H 0.8306 0.3678 0.5670 0.082 Uiso 0.257(10) 1 calc R U P D 2
C209 C 0.732(5) 0.3839(16) 0.6087(16) 0.072(8) Uani 0.257(10) 1 d D U P D 2
H209 H 0.7075 0.3538 0.6189 0.086 Uiso 0.257(10) 1 calc R U P D 2
C210 C 0.694(5) 0.4261(14) 0.6264(10) 0.073(8) Uani 0.257(10) 1 d D U P D 2
H21A H 0.7270 0.4226 0.6485 0.087 Uiso 0.257(10) 1 calc R U P D 2
H21B H 0.5917 0.4283 0.6271 0.087 Uiso 0.257(10) 1 calc R U P D 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
_geom_angle_publ_flag
N1 Ni1 N2 115.1(3) . . ?
N1 Ni1 N3 146.2(3) . . ?
N2 Ni1 N3 93.3(3) . . ?
C3 O1 C2 107.4(7) . . ?
C5 O2 C6 108.6(7) . . ?
C46 N1 Ni1 140.2(7) . . ?
C3 N2 C1 108.5(8) . . ?
C3 N2 Ni1 122.8(7) . . ?
C1 N2 Ni1 127.4(6) . . ?
C5 N3 C7 106.4(7) . . ?
C5 N3 Ni1 119.7(6) . . ?
C7 N3 Ni1 133.8(6) . . ?
N2 C1 C2 99.7(8) . . ?
N2 C1 C8 111.5(8) . . ?
C2 C1 C8 114.5(8) . . ?
N2 C1 H1 110.2 . . ?
C2 C1 H1 110.2 . . ?
C8 C1 H1 110.2 . . ?
O1 C2 C1 103.9(7) . . ?
O1 C2 H2A 111.0 . . ?
C1 C2 H2A 111.0 . . ?
O1 C2 H2B 111.0 . . ?
C1 C2 H2B 111.0 . . ?
H2A C2 H2B 109.0 . . ?
O1 C3 N2 114.2(9) . . ?
O1 C3 C4 123.5(9) . . ?
N2 C3 C4 122.1(9) . . ?
C5 C4 C3 124.0(9) . . ?
C5 C4 H4 118.0 . . ?
C3 C4 H4 118.0 . . ?
N3 C5 C4 127.8(9) . . ?
N3 C5 O2 115.4(9) . . ?
C4 C5 O2 116.8(9) . . ?
O2 C6 C7 103.0(7) . . ?
O2 C6 H6A 111.2 . . ?
C7 C6 H6A 111.2 . . ?
O2 C6 H6B 111.2 . . ?
C7 C6 H6B 111.2 . . ?
H6A C6 H6B 109.1 . . ?
N3 C7 C27 113.1(7) . . ?
N3 C7 C6 106.2(8) . . ?
C27 C7 C6 113.0(8) . . ?
N3 C7 H7 108.1 . . ?
C27 C7 H7 108.1 . . ?
C6 C7 H7 108.1 . . ?
C9 C8 C15 90(2) . . ?
C9A C8 C15A 120.3(12) . . ?
C9 C8 C1 110.3(19) . . ?
C9A C8 C1 107.0(11) . . ?
C15 C8 C1 116(2) . . ?
C15A C8 C1 110.4(11) . . ?
C9A C8 C21A 106.0(15) . . ?
C15A C8 C21A 100.7(16) . . ?
C1 C8 C21A 112.3(13) . . ?
C9 C8 C21 120(3) . . ?
C15 C8 C21 115(3) . . ?
C1 C8 C21 105(3) . . ?
C10 C9 C14 120.0 . . ?
C10 C9 C8 124.2(18) . . ?
C14 C9 C8 113.6(17) . . ?
C9 C10 C11 120.0 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 120.0 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 C9 120.0 . . ?
C13 C14 H14 120.0 . . ?
C9 C14 H14 120.0 . . ?
C16 C15 C20 120.0 . . ?
C16 C15 C8 113(2) . . ?
C20 C15 C8 127(2) . . ?
C15 C16 C17 120.0 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C18 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C19 C18 C17 120.0 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 120.0 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C15 120.0 . . ?
C19 C20 H20 120.0 . . ?
C15 C20 H20 120.0 . . ?
C22 C21 C26 120.0 . . ?
C22 C21 C8 115(4) . . ?
C26 C21 C8 124(4) . . ?
C23 C22 C21 120.00(7) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C24 C23 C22 120.00(11) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 120.0 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 C26 120.0 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C21 120.00(11) . . ?
C25 C26 H26 120.0 . . ?
C21 C26 H26 120.0 . . ?
C10A C9A C14A 120.0 . . ?
C10A C9A C8 115.9(8) . . ?
C14A C9A C8 124.1(8) . . ?
C9A C10A C11A 120.0 . . ?
C9A C10A H10A 120.0 . . ?
C11A C10A H10A 120.0 . . ?
C12A C11A C10A 120.0 . . ?
C12A C11A H11A 120.0 . . ?
C10A C11A H11A 120.0 . . ?
C13A C12A C11A 120.0 . . ?
C13A C12A H12A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
C12A C13A C14A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
C13A C14A C9A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C9A C14A H14A 120.0 . . ?
C16A C15A C20A 120.0 . . ?
C16A C15A C8 120.9(10) . . ?
C20A C15A C8 119.1(10) . . ?
C15A C16A C17A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
C17A C16A H16A 120.0 . . ?
C18A C17A C16A 120.0 . . ?
C18A C17A H17A 120.0 . . ?
C16A C17A H17A 120.0 . . ?
C19A C18A C17A 120.0 . . ?
C19A C18A H18A 120.0 . . ?
C17A C18A H18A 120.0 . . ?
C18A C19A C20A 120.0 . . ?
C18A C19A H19A 120.0 . . ?
C20A C19A H19A 120.0 . . ?
C19A C20A C15A 120.0 . . ?
C19A C20A H20A 120.0 . . ?
C15A C20A H20A 120.0 . . ?
C22A C21A C26A 120.0 . . ?
C22A C21A C8 117.3(16) . . ?
C26A C21A C8 122.6(16) . . ?
C21A C22A C23A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C23A C22A H22A 120.0 . . ?
C22A C23A C24A 120.0 . . ?
C22A C23A H23A 120.0 . . ?
C24A C23A H23A 120.0 . . ?
C25A C24A C23A 120.0 . . ?
C25A C24A H24A 120.0 . . ?
C23A C24A H24A 120.0 . . ?
C26A C25A C24A 120.0 . . ?
C26A C25A H25A 120.0 . . ?
C24A C25A H25A 120.0 . . ?
C25A C26A C21A 120.0 . . ?
C25A C26A H26A 120.0 . . ?
C21A C26A H26A 120.0 . . ?
C40 C27 C7 106.4(17) . . ?
C40A C27 C7 112(2) . . ?
C40 C27 C28 118.4(13) . . ?
C40A C27 C28 106.6(16) . . ?
C7 C27 C28 110.9(8) . . ?
C40A C27 C34A 116(3) . . ?
C7 C27 C34A 108.8(18) . . ?
C28 C27 C34A 102(2) . . ?
C40 C27 C34 109(2) . . ?
C7 C27 C34 109.6(14) . . ?
C28 C27 C34 102.2(18) . . ?
C29 C28 C33 117.9(10) . . ?
C29 C28 C27 121.5(10) . . ?
C33 C28 C27 120.5(9) . . ?
C30 C29 C28 120.9(12) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C31 C30 C29 120.2(13) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C30 C31 C32 120.3(13) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C33 C32 C31 121.3(12) . . ?
C33 C32 H32 119.3 . . ?
C31 C32 H32 119.3 . . ?
C32 C33 C28 118.9(11) . . ?
C32 C33 H33 120.6 . . ?
C28 C33 H33 120.6 . . ?
C35 C34 C39 120.0 . . ?
C35 C34 C27 117.8(18) . . ?
C39 C34 C27 122.2(18) . . ?
C36 C35 C34 120.0 . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C37 120.0 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C38 C37 C36 120.0 . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C38 C39 120.0 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C38 C39 C34 120.0 . . ?
C38 C39 H39 120.0 . . ?
C34 C39 H39 120.0 . . ?
C41 C40 C45 120.0 . . ?
C41 C40 C27 114.3(17) . . ?
C45 C40 C27 125.4(16) . . ?
C40 C41 C42 120.0 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C43 C42 C41 120.0 . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C44 C43 C42 120.0 . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C45 C44 C43 120.0 . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C44 C45 C40 120.0 . . ?
C44 C45 H45 120.0 . . ?
C40 C45 H45 120.0 . . ?
C35A C34A C39A 120.0 . . ?
C35A C34A C27 126(3) . . ?
C39A C34A C27 114(3) . . ?
C36A C35A C34A 120.0 . . ?
C36A C35A H35A 120.0 . . ?
C34A C35A H35A 120.0 . . ?
C37A C36A C35A 120.00(6) . . ?
C37A C36A H36A 120.0 . . ?
C35A C36A H36A 120.0 . . ?
C36A C37A C38A 120.0 . . ?
C36A C37A H37A 120.0 . . ?
C38A C37A H37A 120.0 . . ?
C39A C38A C37A 120.0 . . ?
C39A C38A H38A 120.0 . . ?
C37A C38A H38A 120.0 . . ?
C38A C39A C34A 120.00(7) . . ?
C38A C39A H39A 120.0 . . ?
C34A C39A H39A 120.0 . . ?
C41A C40A C45A 120.00(7) . . ?
C41A C40A C27 122(2) . . ?
C45A C40A C27 117(2) . . ?
C42A C41A C40A 120.0 . . ?
C42A C41A H41A 120.0 . . ?
C40A C41A H41A 120.0 . . ?
C43A C42A C41A 120.0 . . ?
C43A C42A H42A 120.0 . . ?
C41A C42A H42A 120.0 . . ?
C42A C43A C44A 120.0 . . ?
C42A C43A H43A 120.0 . . ?
C44A C43A H43A 120.0 . . ?
C43A C44A C45A 120.0 . . ?
C43A C44A H44A 120.0 . . ?
C45A C44A H44A 120.0 . . ?
C44A C45A C40A 120.0 . . ?
C44A C45A H45A 120.0 . . ?
C40A C45A H45A 120.0 . . ?
N1 C46 C49 111.2(8) . . ?
N1 C46 C47 108.4(8) . . ?
C49 C46 C47 111.3(9) . . ?
N1 C46 C48 109.2(8) . . ?
C49 C46 C48 106.2(8) . . ?
C47 C46 C48 110.5(8) . . ?
C52 C47 C46 107.6(9) . . ?
C52 C47 H47A 110.2 . . ?
C46 C47 H47A 110.2 . . ?
C52 C47 H47B 110.2 . . ?
C46 C47 H47B 110.2 . . ?
H47A C47 H47B 108.5 . . ?
C54 C48 C46 108.3(9) . . ?
C54 C48 H48A 110.0 . . ?
C46 C48 H48A 110.0 . . ?
C54 C48 H48B 110.0 . . ?
C46 C48 H48B 110.0 . . ?
H48A C48 H48B 108.4 . . ?
C46 C49 C50 110.2(8) . . ?
C46 C49 H49A 109.6 . . ?
C50 C49 H49A 109.6 . . ?
C46 C49 H49B 109.6 . . ?
C50 C49 H49B 109.6 . . ?
H49A C49 H49B 108.1 . . ?
C51 C50 C49 109.0(8) . . ?
C51 C50 C55 109.9(9) . . ?
C49 C50 C55 108.8(9) . . ?
C51 C50 H50 109.7 . . ?
C49 C50 H50 109.7 . . ?
C55 C50 H50 109.7 . . ?
C50 C51 C52 111.0(10) . . ?
C50 C51 H51A 109.4 . . ?
C52 C51 H51A 109.4 . . ?
C50 C51 H51B 109.4 . . ?
C52 C51 H51B 109.4 . . ?
H51A C51 H51B 108.0 . . ?
C47 C52 C53 112.4(11) . . ?
C47 C52 C51 107.7(9) . . ?
C53 C52 C51 107.8(11) . . ?
C47 C52 H52 109.6 . . ?
C53 C52 H52 109.6 . . ?
C51 C52 H52 109.6 . . ?
C54 C53 C52 110.7(9) . . ?
C54 C53 H53A 109.5 . . ?
C52 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 108.1 . . ?
C53 C54 C55 110.3(11) . . ?
C53 C54 C48 110.9(10) . . ?
C55 C54 C48 110.6(9) . . ?
C53 C54 H54 108.3 . . ?
C55 C54 H54 108.3 . . ?
C48 C54 H54 108.3 . . ?
C54 C55 C50 107.0(10) . . ?
C54 C55 H55A 110.3 . . ?
C50 C55 H55A 110.3 . . ?
C54 C55 H55B 110.3 . . ?
C50 C55 H55B 110.3 . . ?
H55A C55 H55B 108.6 . . ?
N4 Ni2 N5 122.4(3) . . ?
N4 Ni2 N6 141.3(3) . . ?
N5 Ni2 N6 93.7(3) . . ?
C58 O3 C57 107.4(7) . . ?
C60 O4 C61 108.9(8) . . ?
C201 N4 Ni2 150.7(15) . . ?
C101 N4 Ni2 149.9(8) . . ?
C58 N5 C56 107.3(8) . . ?
C58 N5 Ni2 123.3(7) . . ?
C56 N5 Ni2 127.5(6) . . ?
C60 N6 C62 108.8(8) . . ?
C60 N6 Ni2 116.3(7) . . ?
C62 N6 Ni2 135.0(7) . . ?
N5 C56 C57 101.0(8) . . ?
N5 C56 C63 116.0(9) . . ?
C57 C56 C63 115.7(8) . . ?
N5 C56 H56 107.9 . . ?
C57 C56 H56 107.9 . . ?
C63 C56 H56 107.9 . . ?
O3 C57 C56 103.9(8) . . ?
O3 C57 H57A 111.0 . . ?
C56 C57 H57A 111.0 . . ?
O3 C57 H57B 111.0 . . ?
C56 C57 H57B 111.0 . . ?
H57A C57 H57B 109.0 . . ?
N5 C58 O3 115.0(9) . . ?
N5 C58 C59 122.7(9) . . ?
O3 C58 C59 122.1(9) . . ?
C60 C59 C58 122.6(10) . . ?
C60 C59 H59 118.7 . . ?
C58 C59 H59 118.7 . . ?
N6 C60 C59 130.4(10) . . ?
N6 C60 O4 112.2(10) . . ?
C59 C60 O4 117.4(10) . . ?
O4 C61 C62 103.7(8) . . ?
O4 C61 H61A 111.0 . . ?
C62 C61 H61A 111.0 . . ?
O4 C61 H61B 111.0 . . ?
C62 C61 H61B 111.0 . . ?
H61A C61 H61B 109.0 . . ?
N6 C62 C61 105.9(8) . . ?
N6 C62 C82 112.5(8) . . ?
C61 C62 C82 113.4(8) . . ?
N6 C62 H62 108.3 . . ?
C61 C62 H62 108.3 . . ?
C82 C62 H62 108.3 . . ?
C76 C63 C64 112.4(9) . . ?
C76 C63 C70 106.0(8) . . ?
C64 C63 C70 111.7(8) . . ?
C76 C63 C56 110.6(8) . . ?
C64 C63 C56 105.9(8) . . ?
C70 C63 C56 110.3(8) . . ?
C65 C64 C69 119.2(11) . . ?
C65 C64 C63 119.8(10) . . ?
C69 C64 C63 120.0(11) . . ?
C64 C65 C66 123.8(11) . . ?
C64 C65 H65 118.1 . . ?
C66 C65 H65 118.1 . . ?
C67 C66 C65 121.9(11) . . ?
C67 C66 H66 119.1 . . ?
C65 C66 H66 119.1 . . ?
C66 C67 C68 112.2(10) . . ?
C66 C67 H67 123.9 . . ?
C68 C67 H67 123.9 . . ?
C69 C68 C67 123.1(10) . . ?
C69 C68 H68 118.4 . . ?
C67 C68 H68 118.4 . . ?
C64 C69 C68 118.8(10) . . ?
C64 C69 H69 120.6 . . ?
C68 C69 H69 120.6 . . ?
C71 C70 C75 120.0 . . ?
C71 C70 C63 122.3(6) . . ?
C75 C70 C63 117.7(6) . . ?
C72 C71 C70 120.0 . . ?
C72 C71 H71 120.0 . . ?
C70 C71 H71 120.0 . . ?
C73 C72 C71 120.0 . . ?
C73 C72 H72 120.0 . . ?
C71 C72 H72 120.0 . . ?
C74 C73 C72 120.0 . . ?
C74 C73 H73 120.0 . . ?
C72 C73 H73 120.0 . . ?
C73 C74 C75 120.0 . . ?
C73 C74 H74 120.0 . . ?
C75 C74 H74 120.0 . . ?
C74 C75 C70 120.0 . . ?
C74 C75 H75 120.0 . . ?
C70 C75 H75 120.0 . . ?
C77 C76 C81 115.8(10) . . ?
C77 C76 C63 125.1(11) . . ?
C81 C76 C63 119.0(9) . . ?
C76 C77 C78 121.1(11) . . ?
C76 C77 H77 119.5 . . ?
C78 C77 H77 119.5 . . ?
C79 C78 C77 124.3(11) . . ?
C79 C78 H78 117.9 . . ?
C77 C78 H78 117.9 . . ?
C78 C79 C80 116.0(11) . . ?
C78 C79 H79 122.0 . . ?
C80 C79 H79 122.0 . . ?
C79 C80 C81 120.7(11) . . ?
C79 C80 H80 119.6 . . ?
C81 C80 H80 119.6 . . ?
C80 C81 C76 121.9(10) . . ?
C80 C81 H81 119.1 . . ?
C76 C81 H81 119.1 . . ?
C83 C82 C95 112.2(9) . . ?
C83 C82 C62 114.8(8) . . ?
C95 C82 C62 107.0(8) . . ?
C83 C82 C89A 106(3) . . ?
C95 C82 C89A 109(3) . . ?
C62 C82 C89A 108(2) . . ?
C83 C82 C89 102.6(19) . . ?
C95 C82 C89 113(2) . . ?
C62 C82 C89 107.1(15) . . ?
C84 C83 C88 118.1(10) . . ?
C84 C83 C82 121.6(11) . . ?
C88 C83 C82 120.1(10) . . ?
C85 C84 C83 123.5(12) . . ?
C85 C84 H84 118.3 . . ?
C83 C84 H84 118.3 . . ?
C86 C85 C84 117.2(12) . . ?
C86 C85 H85 121.4 . . ?
C84 C85 H85 121.4 . . ?
C85 C86 C87 121.6(12) . . ?
C85 C86 H86 119.2 . . ?
C87 C86 H86 119.2 . . ?
C88 C87 C86 119.6(12) . . ?
C88 C87 H87 120.2 . . ?
C86 C87 H87 120.2 . . ?
C87 C88 C83 119.6(10) . . ?
C87 C88 H88 120.2 . . ?
C83 C88 H88 120.2 . . ?
C90 C89 C94 120.0 . . ?
C90 C89 C82 120(2) . . ?
C94 C89 C82 120(2) . . ?
C91 C90 C89 120.0 . . ?
C91 C90 H90 120.0 . . ?
C89 C90 H90 120.0 . . ?
C92 C91 C90 120.0 . . ?
C92 C91 H91 120.0 . . ?
C90 C91 H91 120.0 . . ?
C91 C92 C93 120.0 . . ?
C91 C92 H92 120.0 . . ?
C93 C92 H92 120.0 . . ?
C92 C93 C94 120.0 . . ?
C92 C93 H93 120.0 . . ?
C94 C93 H93 120.0 . . ?
C93 C94 C89 120.0 . . ?
C93 C94 H94 120.0 . . ?
C89 C94 H94 120.0 . . ?
C90A C89A C94A 120.0 . . ?
C90A C89A C82 125(3) . . ?
C94A C89A C82 114(3) . . ?
C91A C90A C89A 120.0 . . ?
C91A C90A H90A 120.0 . . ?
C89A C90A H90A 120.0 . . ?
C92A C91A C90A 120.00(5) . . ?
C92A C91A H91A 120.0 . . ?
C90A C91A H91A 120.0 . . ?
C91A C92A C93A 120.0 . . ?
C91A C92A H92A 120.0 . . ?
C93A C92A H92A 120.0 . . ?
C94A C93A C92A 120.0 . . ?
C94A C93A H93A 120.0 . . ?
C92A C93A H93A 120.0 . . ?
C93A C94A C89A 120.00(7) . . ?
C93A C94A H94A 120.0 . . ?
C89A C94A H94A 120.0 . . ?
C100 C95 C96 114.6(11) . . ?
C100 C95 C82 124.6(10) . . ?
C96 C95 C82 120.7(9) . . ?
C95 C96 C97 123.4(10) . . ?
C95 C96 H96 118.3 . . ?
C97 C96 H96 118.3 . . ?
C98 C97 C96 117.4(11) . . ?
C98 C97 H97 121.3 . . ?
C96 C97 H97 121.3 . . ?
C99 C98 C97 122.2(11) . . ?
C99 C98 H98 118.9 . . ?
C97 C98 H98 118.9 . . ?
C98 C99 C100 120.9(11) . . ?
C98 C99 H99 119.6 . . ?
C100 C99 H99 119.6 . . ?
C95 C100 C99 121.6(11) . . ?
C95 C100 H100 119.2 . . ?
C99 C100 H100 119.2 . . ?
N4 C101 C102 110.3(10) . . ?
N4 C101 C103 109.1(10) . . ?
C102 C101 C103 110.4(10) . . ?
N4 C101 C104 114.9(10) . . ?
C102 C101 C104 105.1(10) . . ?
C103 C101 C104 107.0(10) . . ?
C101 C102 C105 112.4(12) . . ?
C101 C102 H10B 109.1 . . ?
C105 C102 H10B 109.1 . . ?
C101 C102 H10C 109.1 . . ?
C105 C102 H10C 109.1 . . ?
H10B C102 H10C 107.9 . . ?
C101 C103 C107 108.4(11) . . ?
C101 C103 H10D 110.0 . . ?
C107 C103 H10D 110.0 . . ?
C101 C103 H10E 110.0 . . ?
C107 C103 H10E 110.0 . . ?
H10D C103 H10E 108.4 . . ?
C109 C104 C101 113.8(11) . . ?
C109 C104 H10F 108.8 . . ?
C101 C104 H10F 108.8 . . ?
C109 C104 H10G 108.8 . . ?
C101 C104 H10G 108.8 . . ?
H10F C104 H10G 107.7 . . ?
C110 C105 C106 116.7(17) . . ?
C110 C105 C102 98.2(14) . . ?
C106 C105 C102 111.9(14) . . ?
C110 C105 H105 109.8 . . ?
C106 C105 H105 109.8 . . ?
C102 C105 H105 109.8 . . ?
C105 C106 C107 108.9(14) . . ?
C105 C106 H10H 109.9 . . ?
C107 C106 H10H 109.9 . . ?
C105 C106 H10I 109.9 . . ?
C107 C106 H10I 109.9 . . ?
H10H C106 H10I 108.3 . . ?
C108 C107 C106 108.0(14) . . ?
C108 C107 C103 111.9(13) . . ?
C106 C107 C103 109.2(13) . . ?
C108 C107 H107 109.2 . . ?
C106 C107 H107 109.2 . . ?
C103 C107 H107 109.2 . . ?
C107 C108 C109 110.0(14) . . ?
C107 C108 H10J 109.7 . . ?
C109 C108 H10J 109.7 . . ?
C107 C108 H10K 109.7 . . ?
C109 C108 H10K 109.7 . . ?
H10J C108 H10K 108.2 . . ?
C110 C109 C108 115.4(15) . . ?
C110 C109 C104 102.2(13) . . ?
C108 C109 C104 105.0(13) . . ?
C110 C109 H109 111.2 . . ?
C108 C109 H109 111.2 . . ?
C104 C109 H109 111.2 . . ?
C105 C110 C109 113.3(17) . . ?
C105 C110 H11B 108.9 . . ?
C109 C110 H11B 108.9 . . ?
C105 C110 H11C 108.9 . . ?
C109 C110 H11C 108.9 . . ?
H11B C110 H11C 107.7 . . ?
N4 C201 C202 97(2) . . ?
N4 C201 C203 105(2) . . ?
C202 C201 C203 108.1(18) . . ?
N4 C201 C204 129(3) . . ?
C202 C201 C204 108.9(17) . . ?
C203 C201 C204 107.3(16) . . ?
C201 C202 C205 102(2) . . ?
C201 C202 H20B 111.3 . . ?
C205 C202 H20B 111.3 . . ?
C201 C202 H20C 111.3 . . ?
C205 C202 H20C 111.3 . . ?
H20B C202 H20C 109.2 . . ?
C201 C203 C207 116(3) . . ?
C201 C203 H20D 108.4 . . ?
C207 C203 H20D 108.4 . . ?
C201 C203 H20E 108.4 . . ?
C207 C203 H20E 108.4 . . ?
H20D C203 H20E 107.4 . . ?
C201 C204 C209 117(3) . . ?
C201 C204 H20F 108.0 . . ?
C209 C204 H20F 108.0 . . ?
C201 C204 H20G 108.0 . . ?
C209 C204 H20G 108.0 . . ?
H20F C204 H20G 107.3 . . ?
C206 C205 C210 108(3) . . ?
C206 C205 C202 115(3) . . ?
C210 C205 C202 109(4) . . ?
C206 C205 H205 108.4 . . ?
C210 C205 H205 108.4 . . ?
C202 C205 H205 108.4 . . ?
C205 C206 C207 108(3) . . ?
C205 C206 H20H 110.0 . . ?
C207 C206 H20H 110.0 . . ?
C205 C206 H20I 110.0 . . ?
C207 C206 H20I 110.0 . . ?
H20H C206 H20I 108.4 . . ?
C208 C207 C203 97(4) . . ?
C208 C207 C206 111(3) . . ?
C203 C207 C206 113(4) . . ?
C208 C207 H207 111.8 . . ?
C203 C207 H207 111.8 . . ?
C206 C207 H207 111.8 . . ?
C207 C208 C209 116(3) . . ?
C207 C208 H20J 108.3 . . ?
C209 C208 H20J 108.3 . . ?
C207 C208 H20K 108.3 . . ?
C209 C208 H20K 108.3 . . ?
H20J C208 H20K 107.4 . . ?
C210 C209 C208 121(3) . . ?
C210 C209 C204 92(4) . . ?
C208 C209 C204 89(4) . . ?
C210 C209 H209 115.9 . . ?
C208 C209 H209 115.9 . . ?
C204 C209 H209 115.9 . . ?
C209 C210 C205 115(3) . . ?
C209 C210 H21A 108.4 . . ?
C205 C210 H21A 108.4 . . ?
C209 C210 H21B 108.4 . . ?
C205 C210 H21B 108.4 . . ?
H21A C210 H21B 107.5 . . ?
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 1.670(7) . ?
Ni1 N2 1.884(7) . ?
Ni1 N3 1.886(7) . ?
O1 C3 1.311(11) . ?
O1 C2 1.463(11) . ?
O2 C5 1.394(10) . ?
O2 C6 1.451(12) . ?
N1 C46 1.461(12) . ?
N2 C3 1.341(11) . ?
N2 C1 1.500(11) . ?
N3 C5 1.333(12) . ?
N3 C7 1.487(11) . ?
C1 C2 1.538(13) . ?
C1 C8 1.570(14) . ?
C1 H1 1.0000 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.351(12) . ?
C4 C5 1.350(13) . ?
C4 H4 0.9500 . ?
C6 C7 1.562(12) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C27 1.555(12) . ?
C7 H7 1.0000 . ?
C8 C9 1.55(2) . ?
C8 C9A 1.549(13) . ?
C8 C15 1.56(2) . ?
C8 C15A 1.565(14) . ?
C8 C21A 1.576(14) . ?
C8 C21 1.58(2) . ?
C9 C10 1.3900 . ?
C9 C14 1.3900 . ?
C10 C11 1.3900 . ?
C10 H10 0.9500 . ?
C11 C12 1.3900 . ?
C11 H11 0.9500 . ?
C12 C13 1.3900 . ?
C12 H12 0.9500 . ?
C13 C14 1.3900 . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.3900 . ?
C15 C20 1.3900 . ?
C16 C17 1.3900 . ?
C16 H16 0.9500 . ?
C17 C18 1.3900 . ?
C17 H17 0.9500 . ?
C18 C19 1.3900 . ?
C18 H18 0.9500 . ?
C19 C20 1.3900 . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.3900(11) . ?
C21 C26 1.3900 . ?
C22 C23 1.3900 . ?
C22 H22 0.9500 . ?
C23 C24 1.3900 . ?
C23 H23 0.9500 . ?
C24 C25 1.3900 . ?
C24 H24 0.9500 . ?
C25 C26 1.3900 . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C9A C10A 1.3900 . ?
C9A C14A 1.3900 . ?
C10A C11A 1.3900 . ?
C10A H10A 0.9500 . ?
C11A C12A 1.3900 . ?
C11A H11A 0.9500 . ?
C12A C13A 1.3900 . ?
C12A H12A 0.9500 . ?
C13A C14A 1.3900 . ?
C13A H13A 0.9500 . ?
C14A H14A 0.9500 . ?
C15A C16A 1.3900 . ?
C15A C20A 1.3900 . ?
C16A C17A 1.3900 . ?
C16A H16A 0.9500 . ?
C17A C18A 1.3900 . ?
C17A H17A 0.9500 . ?
C18A C19A 1.3900 . ?
C18A H18A 0.9500 . ?
C19A C20A 1.3900 . ?
C19A H19A 0.9500 . ?
C20A H20A 0.9500 . ?
C21A C22A 1.3900 . ?
C21A C26A 1.3900 . ?
C22A C23A 1.3900 . ?
C22A H22A 0.9500 . ?
C23A C24A 1.3900 . ?
C23A H23A 0.9500 . ?
C24A C25A 1.3900 . ?
C24A H24A 0.9500 . ?
C25A C26A 1.3900 . ?
C25A H25A 0.9500 . ?
C26A H26A 0.9500 . ?
C27 C40 1.546(16) . ?
C27 C40A 1.55(2) . ?
C27 C28 1.588(13) . ?
C27 C34A 1.606(18) . ?
C27 C34 1.608(15) . ?
C28 C29 1.398(13) . ?
C28 C33 1.421(15) . ?
C29 C30 1.363(15) . ?
C29 H29 0.9500 . ?
C30 C31 1.349(16) . ?
C30 H30 0.9500 . ?
C31 C32 1.379(15) . ?
C31 H31 0.9500 . ?
C32 C33 1.358(14) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C35 1.3900 . ?
C34 C39 1.3900 . ?
C35 C36 1.3900 . ?
C35 H35 0.9500 . ?
C36 C37 1.3900 . ?
C36 H36 0.9500 . ?
C37 C38 1.3900 . ?
C37 H37 0.9500 . ?
C38 C39 1.3900 . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C41 1.3900 . ?
C40 C45 1.3900 . ?
C41 C42 1.3900 . ?
C41 H41 0.9500 . ?
C42 C43 1.3900 . ?
C42 H42 0.9500 . ?
C43 C44 1.3900 . ?
C43 H43 0.9500 . ?
C44 C45 1.3900 . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C34A C35A 1.3900 . ?
C34A C39A 1.3900 . ?
C35A C36A 1.3900 . ?
C35A H35A 0.9500 . ?
C36A C37A 1.3900 . ?
C36A H36A 0.9500 . ?
C37A C38A 1.3900 . ?
C37A H37A 0.9500 . ?
C38A C39A 1.3900 . ?
C38A H38A 0.9500 . ?
C39A H39A 0.9500 . ?
C40A C41A 1.3900 . ?
C40A C45A 1.3900 . ?
C41A C42A 1.3900 . ?
C41A H41A 0.9500 . ?
C42A C43A 1.3900 . ?
C42A H42A 0.9500 . ?
C43A C44A 1.3900 . ?
C43A H43A 0.9500 . ?
C44A C45A 1.3900 . ?
C44A H44A 0.9500 . ?
C45A H45A 0.9500 . ?
C46 C49 1.510(14) . ?
C46 C47 1.541(14) . ?
C46 C48 1.568(13) . ?
C47 C52 1.519(15) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C54 1.534(13) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.536(13) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.488(14) . ?
C50 C55 1.564(14) . ?
C50 H50 1.0000 . ?
C51 C52 1.533(15) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.524(16) . ?
C52 H52 1.0000 . ?
C53 C54 1.463(15) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.508(16) . ?
C54 H54 1.0000 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
Ni2 N4 1.708(7) . ?
Ni2 N5 1.887(7) . ?
Ni2 N6 1.930(8) . ?
O3 C58 1.345(10) . ?
O3 C57 1.415(11) . ?
O4 C60 1.397(11) . ?
O4 C61 1.439(12) . ?
N4 C201 1.36(2) . ?
N4 C101 1.367(12) . ?
N5 C58 1.305(11) . ?
N5 C56 1.488(12) . ?
N6 C60 1.347(13) . ?
N6 C62 1.444(12) . ?
C56 C57 1.541(14) . ?
C56 C63 1.578(14) . ?
C56 H56 1.0000 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.375(13) . ?
C59 C60 1.362(14) . ?
C59 H59 0.9500 . ?
C61 C62 1.539(12) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C82 1.581(13) . ?
C62 H62 1.0000 . ?
C63 C76 1.515(14) . ?
C63 C64 1.539(14) . ?
C63 C70 1.555(11) . ?
C64 C65 1.321(14) . ?
C64 C69 1.374(14) . ?
C65 C66 1.459(14) . ?
C65 H65 0.9500 . ?
C66 C67 1.406(15) . ?
C66 H66 0.9500 . ?
C67 C68 1.473(15) . ?
C67 H67 0.9500 . ?
C68 C69 1.465(14) . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?
C70 C71 1.3900 . ?
C70 C75 1.3900 . ?
C71 C72 1.3900 . ?
C71 H71 0.9500 . ?
C72 C73 1.3900 . ?
C72 H72 0.9500 . ?
C73 C74 1.3900 . ?
C73 H73 0.9500 . ?
C74 C75 1.3900 . ?
C74 H74 0.9500 . ?
C75 H75 0.9500 . ?
C76 C77 1.350(13) . ?
C76 C81 1.406(14) . ?
C77 C78 1.393(15) . ?
C77 H77 0.9500 . ?
C78 C79 1.337(15) . ?
C78 H78 0.9500 . ?
C79 C80 1.384(15) . ?
C79 H79 0.9500 . ?
C80 C81 1.393(15) . ?
C80 H80 0.9500 . ?
C81 H81 0.9500 . ?
C82 C83 1.520(13) . ?
C82 C95 1.535(15) . ?
C82 C89A 1.597(19) . ?
C82 C89 1.601(15) . ?
C83 C84 1.392(14) . ?
C83 C88 1.412(14) . ?
C84 C85 1.376(14) . ?
C84 H84 0.9500 . ?
C85 C86 1.360(17) . ?
C85 H85 0.9500 . ?
C86 C87 1.431(15) . ?
C86 H86 0.9500 . ?
C87 C88 1.359(13) . ?
C87 H87 0.9500 . ?
C88 H88 0.9500 . ?
C89 C90 1.3900 . ?
C89 C94 1.3900 . ?
C90 C91 1.3900 . ?
C90 H90 0.9500 . ?
C91 C92 1.3900 . ?
C91 H91 0.9500 . ?
C92 C93 1.3900 . ?
C92 H92 0.9500 . ?
C93 C94 1.3900 . ?
C93 H93 0.9500 . ?
C94 H94 0.9500 . ?
C89A C90A 1.3900 . ?
C89A C94A 1.3900 . ?
C90A C91A 1.3900 . ?
C90A H90A 0.9500 . ?
C91A C92A 1.3900 . ?
C91A H91A 0.9500 . ?
C92A C93A 1.3900 . ?
C92A H92A 0.9500 . ?
C93A C94A 1.3900 . ?
C93A H93A 0.9500 . ?
C94A H94A 0.9500 . ?
C95 C100 1.386(13) . ?
C95 C96 1.387(14) . ?
C96 C97 1.420(14) . ?
C96 H96 0.9500 . ?
C97 C98 1.350(14) . ?
C97 H97 0.9500 . ?
C98 C99 1.304(13) . ?
C98 H98 0.9500 . ?
C99 C100 1.407(14) . ?
C99 H99 0.9500 . ?
C100 H100 0.9500 . ?
C101 C102 1.518(14) . ?
C101 C103 1.536(15) . ?
C101 C104 1.545(14) . ?
C102 C105 1.566(19) . ?
C102 H10B 0.9900 . ?
C102 H10C 0.9900 . ?
C103 C107 1.588(19) . ?
C103 H10D 0.9900 . ?
C103 H10E 0.9900 . ?
C104 C109 1.54(2) . ?
C104 H10F 0.9900 . ?
C104 H10G 0.9900 . ?
C105 C110 1.47(2) . ?
C105 C106 1.47(3) . ?
C105 H105 1.0000 . ?
C106 C107 1.58(2) . ?
C106 H10H 0.9900 . ?
C106 H10I 0.9900 . ?
C107 C108 1.51(2) . ?
C107 H107 1.0000 . ?
C108 C109 1.54(2) . ?
C108 H10J 0.9900 . ?
C108 H10K 0.9900 . ?
C109 C110 1.48(3) . ?
C109 H109 1.0000 . ?
C110 H11B 0.9900 . ?
C110 H11C 0.9900 . ?
C201 C202 1.52(2) . ?
C201 C203 1.53(2) . ?
C201 C204 1.527(19) . ?
C202 C205 1.83(6) . ?
C202 H20B 0.9900 . ?
C202 H20C 0.9900 . ?
C203 C207 1.58(6) . ?
C203 H20D 0.9900 . ?
C203 H20E 0.9900 . ?
C204 C209 1.82(8) . ?
C204 H20F 0.9900 . ?
C204 H20G 0.9900 . ?
C205 C206 1.47(4) . ?
C205 C210 1.50(3) . ?
C205 H205 1.0000 . ?
C206 C207 1.60(3) . ?
C206 H20H 0.9900 . ?
C206 H20I 0.9900 . ?
C207 C208 1.49(3) . ?
C207 H207 1.0000 . ?
C208 C209 1.51(3) . ?
C208 H20J 0.9900 . ?
C208 H20K 0.9900 . ?
C209 C210 1.48(4) . ?
C209 H209 1.0000 . ?
C210 H21A 0.9900 . ?
C210 H21B 0.9900 . ?
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
N2 Ni1 N1 C46 53.6(11) . . . . ?
N3 Ni1 N1 C46 -91.0(12) . . . . ?
N1 Ni1 N2 C3 -127.9(7) . . . . ?
N3 Ni1 N2 C3 33.3(7) . . . . ?
N1 Ni1 N2 C1 36.9(8) . . . . ?
N3 Ni1 N2 C1 -161.9(7) . . . . ?
N1 Ni1 N3 C5 123.5(8) . . . . ?
N2 Ni1 N3 C5 -24.9(7) . . . . ?
N1 Ni1 N3 C7 -53.2(12) . . . . ?
N2 Ni1 N3 C7 158.4(8) . . . . ?
C3 N2 C1 C2 17.5(9) . . . . ?
Ni1 N2 C1 C2 -149.1(6) . . . . ?
C3 N2 C1 C8 -103.9(9) . . . . ?
Ni1 N2 C1 C8 89.5(9) . . . . ?
C3 O1 C2 C1 23.3(10) . . . . ?
N2 C1 C2 O1 -23.7(9) . . . . ?
C8 C1 C2 O1 95.4(10) . . . . ?
C2 O1 C3 N2 -12.9(11) . . . . ?
C2 O1 C3 C4 172.2(9) . . . . ?
C1 N2 C3 O1 -3.8(11) . . . . ?
Ni1 N2 C3 O1 163.5(6) . . . . ?
C1 N2 C3 C4 171.1(9) . . . . ?
Ni1 N2 C3 C4 -21.5(12) . . . . ?
O1 C3 C4 C5 166.2(9) . . . . ?
N2 C3 C4 C5 -8.3(16) . . . . ?
C7 N3 C5 C4 -176.8(10) . . . . ?
Ni1 N3 C5 C4 5.7(14) . . . . ?
C7 N3 C5 O2 4.7(11) . . . . ?
Ni1 N3 C5 O2 -172.8(6) . . . . ?
C3 C4 C5 N3 17.2(17) . . . . ?
C3 C4 C5 O2 -164.4(9) . . . . ?
C6 O2 C5 N3 -6.4(11) . . . . ?
C6 O2 C5 C4 174.9(9) . . . . ?
C5 O2 C6 C7 4.9(9) . . . . ?
C5 N3 C7 C27 -125.7(9) . . . . ?
Ni1 N3 C7 C27 51.3(12) . . . . ?
C5 N3 C7 C6 -1.2(10) . . . . ?
Ni1 N3 C7 C6 175.8(7) . . . . ?
O2 C6 C7 N3 -2.3(9) . . . . ?
O2 C6 C7 C27 122.3(8) . . . . ?
N2 C1 C8 C9 51.5(15) . . . . ?
C2 C1 C8 C9 -60.8(16) . . . . ?
N2 C1 C8 C9A 70.0(10) . . . . ?
C2 C1 C8 C9A -42.3(12) . . . . ?
N2 C1 C8 C15 -49(2) . . . . ?
C2 C1 C8 C15 -161.3(19) . . . . ?
N2 C1 C8 C15A -62.6(12) . . . . ?
C2 C1 C8 C15A -174.9(11) . . . . ?
N2 C1 C8 C21A -174.1(14) . . . . ?
C2 C1 C8 C21A 73.6(16) . . . . ?
N2 C1 C8 C21 -177(3) . . . . ?
C2 C1 C8 C21 71(3) . . . . ?
C15 C8 C9 C10 52(3) . . . . ?
C1 C8 C9 C10 -66(2) . . . . ?
C21 C8 C9 C10 171(3) . . . . ?
C15 C8 C9 C14 -145(3) . . . . ?
C1 C8 C9 C14 97.1(19) . . . . ?
C21 C8 C9 C14 -26(4) . . . . ?
C14 C9 C10 C11 0.0 . . . . ?
C8 C9 C10 C11 162(4) . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C13 C14 C9 0.0 . . . . ?
C10 C9 C14 C13 0.0 . . . . ?
C8 C9 C14 C13 -164(3) . . . . ?
C9 C8 C15 C16 -157(3) . . . . ?
C1 C8 C15 C16 -44(3) . . . . ?
C21 C8 C15 C16 79(4) . . . . ?
C9 C8 C15 C20 30(3) . . . . ?
C1 C8 C15 C20 143(2) . . . . ?
C21 C8 C15 C20 -94(4) . . . . ?
C20 C15 C16 C17 0.0 . . . . ?
C8 C15 C16 C17 -174(4) . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C18 C19 C20 C15 0.0 . . . . ?
C16 C15 C20 C19 0.0 . . . . ?
C8 C15 C20 C19 173(4) . . . . ?
C9 C8 C21 C22 -63(4) . . . . ?
C15 C8 C21 C22 42(4) . . . . ?
C1 C8 C21 C22 171(2) . . . . ?
C9 C8 C21 C26 122(4) . . . . ?
C15 C8 C21 C26 -132(4) . . . . ?
C1 C8 C21 C26 -3(4) . . . . ?
C26 C21 C22 C23 0.0 . . . . ?
C8 C21 C22 C23 -175(5) . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C24 C25 C26 C21 0.0 . . . . ?
C22 C21 C26 C25 0.0 . . . . ?
C8 C21 C26 C25 174(5) . . . . ?
C15A C8 C9A C10A 45.3(18) . . . . ?
C1 C8 C9A C10A -81.7(11) . . . . ?
C21A C8 C9A C10A 158.3(14) . . . . ?
C15A C8 C9A C14A -135.4(14) . . . . ?
C1 C8 C9A C14A 97.7(11) . . . . ?
C21A C8 C9A C14A -22.4(18) . . . . ?
C14A C9A C10A C11A 0.0 . . . . ?
C8 C9A C10A C11A 179.3(15) . . . . ?
C9A C10A C11A C12A 0.0 . . . . ?
C10A C11A C12A C13A 0.0 . . . . ?
C11A C12A C13A C14A 0.0 . . . . ?
C12A C13A C14A C9A 0.0 . . . . ?
C10A C9A C14A C13A 0.0 . . . . ?
C8 C9A C14A C13A -179.3(16) . . . . ?
C9A C8 C15A C16A -156.3(11) . . . . ?
C1 C8 C15A C16A -31.0(14) . . . . ?
C21A C8 C15A C16A 87.8(16) . . . . ?
C9A C8 C15A C20A 22(2) . . . . ?
C1 C8 C15A C20A 146.9(11) . . . . ?
C21A C8 C15A C20A -94.3(16) . . . . ?
C20A C15A C16A C17A 0.0 . . . . ?
C8 C15A C16A C17A 177.8(18) . . . . ?
C15A C16A C17A C18A 0.0 . . . . ?
C16A C17A C18A C19A 0.0 . . . . ?
C17A C18A C19A C20A 0.0 . . . . ?
C18A C19A C20A C15A 0.0 . . . . ?
C16A C15A C20A C19A 0.0 . . . . ?
C8 C15A C20A C19A -177.9(18) . . . . ?
C9A C8 C21A C22A -56.5(16) . . . . ?
C15A C8 C21A C22A 69.6(16) . . . . ?
C1 C8 C21A C22A -173.0(10) . . . . ?
C9A C8 C21A C26A 119.4(17) . . . . ?
C15A C8 C21A C26A -114.5(17) . . . . ?
C1 C8 C21A C26A 3(2) . . . . ?
C26A C21A C22A C23A 0.0 . . . . ?
C8 C21A C22A C23A 176(2) . . . . ?
C21A C22A C23A C24A 0.0 . . . . ?
C22A C23A C24A C25A 0.0 . . . . ?
C23A C24A C25A C26A 0.0 . . . . ?
C24A C25A C26A C21A 0.0 . . . . ?
C22A C21A C26A C25A 0.0 . . . . ?
C8 C21A C26A C25A -176(2) . . . . ?
N3 C7 C27 C40 64.8(15) . . . . ?
C6 C7 C27 C40 -55.9(15) . . . . ?
N3 C7 C27 C40A 53.8(19) . . . . ?
C6 C7 C27 C40A -66.9(19) . . . . ?
N3 C7 C27 C28 -65.2(11) . . . . ?
C6 C7 C27 C28 174.1(8) . . . . ?
N3 C7 C27 C34A -176(3) . . . . ?
C6 C7 C27 C34A 63(3) . . . . ?
N3 C7 C27 C34 -177.2(19) . . . . ?
C6 C7 C27 C34 62(2) . . . . ?
C40 C27 C28 C29 34(2) . . . . ?
C40A C27 C28 C29 35(3) . . . . ?
C7 C27 C28 C29 157.3(9) . . . . ?
C34A C27 C28 C29 -87(2) . . . . ?
C34 C27 C28 C29 -86.0(16) . . . . ?
C40 C27 C28 C33 -148.9(19) . . . . ?
C40A C27 C28 C33 -148(2) . . . . ?
C7 C27 C28 C33 -25.5(13) . . . . ?
C34A C27 C28 C33 90(2) . . . . ?
C34 C27 C28 C33 91.2(16) . . . . ?
C33 C28 C29 C30 -5.8(16) . . . . ?
C27 C28 C29 C30 171.5(10) . . . . ?
C28 C29 C30 C31 6.6(17) . . . . ?
C29 C30 C31 C32 -5.9(17) . . . . ?
C30 C31 C32 C33 4.7(17) . . . . ?
C31 C32 C33 C28 -4.0(16) . . . . ?
C29 C28 C33 C32 4.5(15) . . . . ?
C27 C28 C33 C32 -172.8(9) . . . . ?
C40 C27 C34 C35 132(2) . . . . ?
C7 C27 C34 C35 16(3) . . . . ?
C28 C27 C34 C35 -102(2) . . . . ?
C40 C27 C34 C39 -48(3) . . . . ?
C7 C27 C34 C39 -164.1(16) . . . . ?
C28 C27 C34 C39 78(2) . . . . ?
C39 C34 C35 C36 0.0 . . . . ?
C27 C34 C35 C36 -180(3) . . . . ?
C34 C35 C36 C37 0.0 . . . . ?
C35 C36 C37 C38 0.0 . . . . ?
C36 C37 C38 C39 0.0 . . . . ?
C37 C38 C39 C34 0.0 . . . . ?
C35 C34 C39 C38 0.0 . . . . ?
C27 C34 C39 C38 180(3) . . . . ?
C7 C27 C40 C41 -82.1(16) . . . . ?
C28 C27 C40 C41 43(2) . . . . ?
C34 C27 C40 C41 159.6(19) . . . . ?
C7 C27 C40 C45 90.8(17) . . . . ?
C28 C27 C40 C45 -143.6(12) . . . . ?
C34 C27 C40 C45 -27(2) . . . . ?
C45 C40 C41 C42 0.0 . . . . ?
C27 C40 C41 C42 173(2) . . . . ?
C40 C41 C42 C43 0.0 . . . . ?
C41 C42 C43 C44 0.0 . . . . ?
C42 C43 C44 C45 0.0 . . . . ?
C43 C44 C45 C40 0.0 . . . . ?
C41 C40 C45 C44 0.0 . . . . ?
C27 C40 C45 C44 -173(3) . . . . ?
C40A C27 C34A C35A 154(3) . . . . ?
C7 C27 C34A C35A 27(4) . . . . ?
C28 C27 C34A C35A -90(3) . . . . ?
C40A C27 C34A C39A -27(4) . . . . ?
C7 C27 C34A C39A -154.4(19) . . . . ?
C28 C27 C34A C39A 89(2) . . . . ?
C39A C34A C35A C36A 0.0 . . . . ?
C27 C34A C35A C36A 179(5) . . . . ?
C34A C35A C36A C37A 0.0 . . . . ?
C35A C36A C37A C38A 0.0 . . . . ?
C36A C37A C38A C39A 0.0 . . . . ?
C37A C38A C39A C34A 0.0 . . . . ?
C35A C34A C39A C38A 0.0 . . . . ?
C27 C34A C39A C38A -179(4) . . . . ?
C7 C27 C40A C41A -83(3) . . . . ?
C28 C27 C40A C41A 39(3) . . . . ?
C34A C27 C40A C41A 151(3) . . . . ?
C7 C27 C40A C45A 88(2) . . . . ?
C28 C27 C40A C45A -150.3(15) . . . . ?
C34A C27 C40A C45A -38(3) . . . . ?
C45A C40A C41A C42A 0.0 . . . . ?
C27 C40A C41A C42A 171(4) . . . . ?
C40A C41A C42A C43A 0.0 . . . . ?
C41A C42A C43A C44A 0.0 . . . . ?
C42A C43A C44A C45A 0.0 . . . . ?
C43A C44A C45A C40A 0.0 . . . . ?
C41A C40A C45A C44A 0.0 . . . . ?
C27 C40A C45A C44A -171(4) . . . . ?
Ni1 N1 C46 C49 3.0(15) . . . . ?
Ni1 N1 C46 C47 125.7(9) . . . . ?
Ni1 N1 C46 C48 -113.8(10) . . . . ?
N1 C46 C47 C52 177.3(9) . . . . ?
C49 C46 C47 C52 -60.1(11) . . . . ?
C48 C46 C47 C52 57.6(11) . . . . ?
N1 C46 C48 C54 -177.9(9) . . . . ?
C49 C46 C48 C54 62.1(11) . . . . ?
C47 C46 C48 C54 -58.7(12) . . . . ?
N1 C46 C49 C50 178.2(8) . . . . ?
C47 C46 C49 C50 57.2(11) . . . . ?
C48 C46 C49 C50 -63.1(11) . . . . ?
C46 C49 C50 C51 -56.4(11) . . . . ?
C46 C49 C50 C55 63.4(12) . . . . ?
C49 C50 C51 C52 60.4(11) . . . . ?
C55 C50 C51 C52 -58.7(11) . . . . ?
C46 C47 C52 C53 -57.3(12) . . . . ?
C46 C47 C52 C51 61.3(12) . . . . ?
C50 C51 C52 C47 -64.1(12) . . . . ?
C50 C51 C52 C53 57.4(11) . . . . ?
C47 C52 C53 C54 59.1(14) . . . . ?
C51 C52 C53 C54 -59.4(14) . . . . ?
C52 C53 C54 C55 63.9(13) . . . . ?
C52 C53 C54 C48 -59.0(14) . . . . ?
C46 C48 C54 C53 59.0(12) . . . . ?
C46 C48 C54 C55 -63.7(12) . . . . ?
C53 C54 C55 C50 -61.7(11) . . . . ?
C48 C54 C55 C50 61.4(12) . . . . ?
C51 C50 C55 C54 59.2(11) . . . . ?
C49 C50 C55 C54 -60.1(12) . . . . ?
N5 Ni2 N4 C201 36(3) . . . . ?
N6 Ni2 N4 C201 -120(3) . . . . ?
N5 Ni2 N4 C101 46.1(17) . . . . ?
N6 Ni2 N4 C101 -109.6(15) . . . . ?
N4 Ni2 N5 C58 -128.8(8) . . . . ?
N6 Ni2 N5 C58 36.2(8) . . . . ?
N4 Ni2 N5 C56 33.1(10) . . . . ?
N6 Ni2 N5 C56 -161.9(8) . . . . ?
C58 N5 C56 C57 17.6(10) . . . . ?
Ni2 N5 C56 C57 -146.6(7) . . . . ?
C58 N5 C56 C63 -108.3(9) . . . . ?
Ni2 N5 C56 C63 87.5(10) . . . . ?
C58 O3 C57 C56 20.7(10) . . . . ?
N5 C56 C57 O3 -22.8(10) . . . . ?
C63 C56 C57 O3 103.3(10) . . . . ?
C56 N5 C58 O3 -5.8(11) . . . . ?
Ni2 N5 C58 O3 159.2(6) . . . . ?
C56 N5 C58 C59 169.4(9) . . . . ?
Ni2 N5 C58 C59 -25.6(13) . . . . ?
C57 O3 C58 N5 -10.2(11) . . . . ?
C57 O3 C58 C59 174.6(9) . . . . ?
N5 C58 C59 C60 -4.0(15) . . . . ?
O3 C58 C59 C60 170.8(9) . . . . ?
C62 N6 C60 C59 -173.1(11) . . . . ?
Ni2 N6 C60 C59 7.6(14) . . . . ?
C62 N6 C60 O4 5.3(11) . . . . ?
Ni2 N6 C60 O4 -174.0(6) . . . . ?
C58 C59 C60 N6 13.4(17) . . . . ?
C58 C59 C60 O4 -164.9(9) . . . . ?
C61 O4 C60 N6 -8.2(11) . . . . ?
C61 O4 C60 C59 170.4(9) . . . . ?
C60 O4 C61 C62 7.2(10) . . . . ?
C60 N6 C62 C61 -0.5(11) . . . . ?
Ni2 N6 C62 C61 178.6(7) . . . . ?
C60 N6 C62 C82 -124.8(9) . . . . ?
Ni2 N6 C62 C82 54.3(13) . . . . ?
O4 C61 C62 N6 -4.1(10) . . . . ?
O4 C61 C62 C82 119.7(9) . . . . ?
N5 C56 C63 C76 -56.8(11) . . . . ?
C57 C56 C63 C76 -174.9(9) . . . . ?
N5 C56 C63 C64 65.3(11) . . . . ?
C57 C56 C63 C64 -52.8(12) . . . . ?
N5 C56 C63 C70 -173.7(7) . . . . ?
C57 C56 C63 C70 68.3(11) . . . . ?
C76 C63 C64 C65 51.9(14) . . . . ?
C70 C63 C64 C65 170.8(10) . . . . ?
C56 C63 C64 C65 -69.1(13) . . . . ?
C76 C63 C64 C69 -139.7(10) . . . . ?
C70 C63 C64 C69 -20.7(14) . . . . ?
C56 C63 C64 C69 99.4(12) . . . . ?
C69 C64 C65 C66 5.4(18) . . . . ?
C63 C64 C65 C66 174.0(10) . . . . ?
C64 C65 C66 C67 3.7(18) . . . . ?
C65 C66 C67 C68 -5.9(16) . . . . ?
C66 C67 C68 C69 -0.1(16) . . . . ?
C65 C64 C69 C68 -11.1(17) . . . . ?
C63 C64 C69 C68 -179.6(10) . . . . ?
C67 C68 C69 C64 8.7(17) . . . . ?
C76 C63 C70 C71 -118.2(7) . . . . ?
C64 C63 C70 C71 119.0(7) . . . . ?
C56 C63 C70 C71 1.5(10) . . . . ?
C76 C63 C70 C75 62.1(8) . . . . ?
C64 C63 C70 C75 -60.6(9) . . . . ?
C56 C63 C70 C75 -178.1(6) . . . . ?
C75 C70 C71 C72 0.0 . . . . ?
C63 C70 C71 C72 -179.6(7) . . . . ?
C70 C71 C72 C73 0.0 . . . . ?
C71 C72 C73 C74 0.0 . . . . ?
C72 C73 C74 C75 0.0 . . . . ?
C73 C74 C75 C70 0.0 . . . . ?
C71 C70 C75 C74 0.0 . . . . ?
C63 C70 C75 C74 179.6(7) . . . . ?
C64 C63 C76 C77 -159.9(10) . . . . ?
C70 C63 C76 C77 77.9(12) . . . . ?
C56 C63 C76 C77 -41.7(14) . . . . ?
C64 C63 C76 C81 25.2(13) . . . . ?
C70 C63 C76 C81 -97.1(10) . . . . ?
C56 C63 C76 C81 143.4(10) . . . . ?
C81 C76 C77 C78 -2.8(16) . . . . ?
C63 C76 C77 C78 -177.9(10) . . . . ?
C76 C77 C78 C79 5.5(19) . . . . ?
C77 C78 C79 C80 -2.6(19) . . . . ?
C78 C79 C80 C81 -2.7(18) . . . . ?
C79 C80 C81 C76 5.2(19) . . . . ?
C77 C76 C81 C80 -2.3(17) . . . . ?
C63 C76 C81 C80 173.1(10) . . . . ?
N6 C62 C82 C83 -64.3(12) . . . . ?
C61 C62 C82 C83 175.6(9) . . . . ?
N6 C62 C82 C95 60.9(10) . . . . ?
C61 C62 C82 C95 -59.2(11) . . . . ?
N6 C62 C82 C89A 177(3) . . . . ?
C61 C62 C82 C89A 57(3) . . . . ?
N6 C62 C82 C89 -178(2) . . . . ?
C61 C62 C82 C89 62(2) . . . . ?
C95 C82 C83 C84 32.0(12) . . . . ?
C62 C82 C83 C84 154.4(10) . . . . ?
C89A C82 C83 C84 -87(2) . . . . ?
C89 C82 C83 C84 -89.8(18) . . . . ?
C95 C82 C83 C88 -152.1(9) . . . . ?
C62 C82 C83 C88 -29.7(13) . . . . ?
C89A C82 C83 C88 89(2) . . . . ?
C89 C82 C83 C88 86.1(18) . . . . ?
C88 C83 C84 C85 -2.5(16) . . . . ?
C82 C83 C84 C85 173.5(10) . . . . ?
C83 C84 C85 C86 0.8(18) . . . . ?
C84 C85 C86 C87 3.8(18) . . . . ?
C85 C86 C87 C88 -6.8(18) . . . . ?
C86 C87 C88 C83 4.9(16) . . . . ?
C84 C83 C88 C87 -0.5(15) . . . . ?
C82 C83 C88 C87 -176.6(9) . . . . ?
C83 C82 C89 C90 -103.3(19) . . . . ?
C95 C82 C89 C90 135.6(16) . . . . ?
C62 C82 C89 C90 18(2) . . . . ?
C83 C82 C89 C94 73(2) . . . . ?
C95 C82 C89 C94 -48(3) . . . . ?
C62 C82 C89 C94 -165.8(18) . . . . ?
C94 C89 C90 C91 0.0 . . . . ?
C82 C89 C90 C91 176(3) . . . . ?
C89 C90 C91 C92 0.0 . . . . ?
C90 C91 C92 C93 0.0 . . . . ?
C91 C92 C93 C94 0.0 . . . . ?
C92 C93 C94 C89 0.0 . . . . ?
C90 C89 C94 C93 0.0 . . . . ?
C82 C89 C94 C93 -176(3) . . . . ?
C83 C82 C89A C90A -94(3) . . . . ?
C95 C82 C89A C90A 145(3) . . . . ?
C62 C82 C89A C90A 29(4) . . . . ?
C83 C82 C89A C94A 75(3) . . . . ?
C95 C82 C89A C94A -46(3) . . . . ?
C62 C82 C89A C94A -161(2) . . . . ?
C94A C89A C90A C91A 0.0 . . . . ?
C82 C89A C90A C91A 169(5) . . . . ?
C89A C90A C91A C92A 0.0 . . . . ?
C90A C91A C92A C93A 0.0 . . . . ?
C91A C92A C93A C94A 0.0 . . . . ?
C92A C93A C94A C89A 0.0 . . . . ?
C90A C89A C94A C93A 0.0 . . . . ?
C82 C89A C94A C93A -170(5) . . . . ?
C83 C82 C95 C100 -139.3(9) . . . . ?
C62 C82 C95 C100 94.0(10) . . . . ?
C89A C82 C95 C100 -22(3) . . . . ?
C89 C82 C95 C100 -24(2) . . . . ?
C83 C82 C95 C96 46.0(12) . . . . ?
C62 C82 C95 C96 -80.8(11) . . . . ?
C89A C82 C95 C96 163(3) . . . . ?
C89 C82 C95 C96 161.5(18) . . . . ?
C100 C95 C96 C97 1.0(14) . . . . ?
C82 C95 C96 C97 176.3(10) . . . . ?
C95 C96 C97 C98 0.3(16) . . . . ?
C96 C97 C98 C99 -0.1(16) . . . . ?
C97 C98 C99 C100 -1.3(17) . . . . ?
C96 C95 C100 C99 -2.5(13) . . . . ?
C82 C95 C100 C99 -177.5(9) . . . . ?
C98 C99 C100 C95 2.8(16) . . . . ?
Ni2 N4 C101 C102 -168.1(12) . . . . ?
Ni2 N4 C101 C103 70.6(18) . . . . ?
Ni2 N4 C101 C104 -50(2) . . . . ?
N4 C101 C102 C105 -175.7(12) . . . . ?
C103 C101 C102 C105 -55.1(16) . . . . ?
C104 C101 C102 C105 59.9(16) . . . . ?
N4 C101 C103 C107 179.3(11) . . . . ?
C102 C101 C103 C107 57.9(14) . . . . ?
C104 C101 C103 C107 -55.9(13) . . . . ?
N4 C101 C104 C109 -176.0(13) . . . . ?
C102 C101 C104 C109 -54.6(15) . . . . ?
C103 C101 C104 C109 62.7(15) . . . . ?
C101 C102 C105 C110 -67.3(17) . . . . ?
C101 C102 C105 C106 55.9(19) . . . . ?
C110 C105 C106 C107 54(2) . . . . ?
C102 C105 C106 C107 -58(2) . . . . ?
C105 C106 C107 C108 -60.8(18) . . . . ?
C105 C106 C107 C103 61.1(18) . . . . ?
C101 C103 C107 C108 58.6(17) . . . . ?
C101 C103 C107 C106 -60.9(16) . . . . ?
C106 C107 C108 C109 59.0(17) . . . . ?
C103 C107 C108 C109 -61.2(18) . . . . ?
C107 C108 C109 C110 -51.4(19) . . . . ?
C107 C108 C109 C104 60.3(17) . . . . ?
C101 C104 C109 C110 57.6(17) . . . . ?
C101 C104 C109 C108 -63.2(17) . . . . ?
C106 C105 C110 C109 -45(2) . . . . ?
C102 C105 C110 C109 74.4(18) . . . . ?
C108 C109 C110 C105 42(2) . . . . ?
C104 C109 C110 C105 -71.2(17) . . . . ?
Ni2 N4 C201 C202 141(3) . . . . ?
Ni2 N4 C201 C203 30(4) . . . . ?
Ni2 N4 C201 C204 -98(4) . . . . ?
N4 C201 C202 C205 -169(3) . . . . ?
C203 C201 C202 C205 -61(3) . . . . ?
C204 C201 C202 C205 55(3) . . . . ?
N4 C201 C203 C207 168(3) . . . . ?
C202 C201 C203 C207 65(3) . . . . ?
C204 C201 C203 C207 -52(4) . . . . ?
N4 C201 C204 C209 176(3) . . . . ?
C202 C201 C204 C209 -67(3) . . . . ?
C203 C201 C204 C209 49(3) . . . . ?
C201 C202 C205 C206 63(4) . . . . ?
C201 C202 C205 C210 -59(3) . . . . ?
C210 C205 C206 C207 69(5) . . . . ?
C202 C205 C206 C207 -53(4) . . . . ?
C201 C203 C207 C208 62(4) . . . . ?
C201 C203 C207 C206 -54(4) . . . . ?
C205 C206 C207 C208 -60(5) . . . . ?
C205 C206 C207 C203 47(5) . . . . ?
C203 C207 C208 C209 -87(5) . . . . ?
C206 C207 C208 C209 31(7) . . . . ?
C207 C208 C209 C210 -13(8) . . . . ?
C207 C208 C209 C204 79(5) . . . . ?
C201 C204 C209 C210 65(3) . . . . ?
C201 C204 C209 C208 -56(4) . . . . ?
C208 C209 C210 C205 22(8) . . . . ?
C204 C209 C210 C205 -68(4) . . . . ?
C206 C205 C210 C209 -50(6) . . . . ?
C202 C205 C210 C209 76(5) . . . . ?
