#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:47:56 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179864 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/60/7016016.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_7016016
loop_
_publ_author_name
'Stephenson, Andrew'
'Ward, Michael D.'
_publ_section_title
;
 An octanuclear coordination cage with a 'cuneane' core-a topological
 isomer of a cubic cage.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7824
_journal_page_last               7826
_journal_paper_doi               10.1039/c0dt01767a
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C352 H288 B16 F64 N80 Ni8'
_chemical_formula_weight         7497.26
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.165(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.972(3)
_cell_length_b                   36.793(4)
_cell_length_c                   40.869(6)
_cell_measurement_reflns_used    12682
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.91
_cell_volume                     38310(8)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.766
_diffrn_measured_fraction_theta_max 0.766
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0767
_diffrn_reflns_av_sigmaI/netI    0.1558
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            78103
_diffrn_reflns_theta_full        20.82
_diffrn_reflns_theta_max         20.82
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    0.478
_exptl_absorpt_correction_T_max  0.9628
_exptl_absorpt_correction_T_min  0.9105
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blade
_exptl_crystal_F_000             15360
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.047
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.251
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3483
_refine_ls_number_reflns         30705
_refine_ls_number_restraints     4268
_refine_ls_restrained_S_all      1.190
_refine_ls_R_factor_all          0.2421
_refine_ls_R_factor_gt           0.1559
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3690
_refine_ls_wR_factor_ref         0.4153
_reflns_number_gt                14052
_reflns_number_total             30705
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01767a.txt
_cod_data_source_block           p21
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        38311(8)
_cod_original_sg_symbol_H-M      'P2(1)/c '
_cod_database_code               7016016
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.74438(9) 0.30843(7) 0.58580(7) 0.0864(9) Uani 1 1 d . . .
Ni2 Ni 0.96845(9) 0.32308(6) 0.84023(7) 0.0762(8) Uani 1 1 d . . .
Ni3 Ni 1.02281(9) 0.51121(7) 0.65575(7) 0.0899(9) Uani 1 1 d . . .
Ni4 Ni 0.42910(8) 0.34429(6) 0.66695(7) 0.0703(8) Uani 1 1 d . . .
Ni5 Ni 0.40475(8) 0.52014(6) 0.86109(6) 0.0680(8) Uani 1 1 d . . .
Ni6 Ni 0.38540(11) 0.62083(7) 0.62496(7) 0.0933(9) Uani 1 1 d . . .
Ni7 Ni 0.84072(8) 0.54423(5) 0.94553(6) 0.0630(7) Uani 1 1 d . . .
Ni8 Ni 0.74985(9) 0.69683(6) 0.73189(7) 0.0861(9) Uani 1 1 d . . .
N111 N 0.7662(6) 0.3324(4) 0.5457(3) 0.108(5) Uani 1 1 d GU . .
C112 C 0.8195(5) 0.3295(4) 0.5502(3) 0.108(5) Uani 1 1 d GU . .
C113 C 0.8375(4) 0.3361(4) 0.5226(4) 0.117(5) Uani 1 1 d GU . .
H113 H 0.8739 0.3341 0.5257 0.140 Uiso 1 1 calc R . .
C114 C 0.8024(6) 0.3457(4) 0.4905(3) 0.131(6) Uani 1 1 d GU . .
H114 H 0.8147 0.3503 0.4716 0.157 Uiso 1 1 calc R . .
C115 C 0.7491(5) 0.3487(4) 0.4859(3) 0.124(6) Uani 1 1 d GU . .
H115 H 0.7251 0.3552 0.4640 0.149 Uiso 1 1 calc R . .
C116 C 0.7311(4) 0.3420(4) 0.5135(4) 0.115(5) Uani 1 1 d GU . .
H116 H 0.6947 0.3440 0.5104 0.138 Uiso 1 1 calc R . .
N121 N 0.8678(5) 0.2836(3) 0.6308(3) 0.091(4) Uani 1 1 d GU . .
N122 N 0.8264(3) 0.2981(3) 0.6026(3) 0.084(4) Uani 1 1 d GU . .
C123 C 0.8490(5) 0.3177(3) 0.5811(3) 0.096(4) Uani 1 1 d GU . .
C124 C 0.9045(5) 0.3152(3) 0.5960(4) 0.091(5) Uani 1 1 d GU . .
H124 H 0.9294 0.3258 0.5870 0.109 Uiso 1 1 calc R . .
C125 C 0.9160(4) 0.2941(4) 0.6267(3) 0.090(5) Uani 1 1 d GU . .
H125 H 0.9501 0.2881 0.6419 0.108 Uiso 1 1 calc R . .
C126 C 0.8536(7) 0.2584(5) 0.6543(5) 0.084(4) Uani 1 1 d U . .
H12A H 0.8795 0.2383 0.6601 0.101 Uiso 1 1 calc R . .
H12B H 0.8189 0.2477 0.6417 0.101 Uiso 1 1 calc R . .
N131 N 1.0012(4) 0.3743(2) 0.8542(3) 0.072(4) Uani 1 1 d GU . .
C132 C 0.9698(3) 0.4027(3) 0.8364(3) 0.067(4) Uani 1 1 d GU . .
C133 C 0.9853(4) 0.4385(2) 0.8449(3) 0.065(4) Uani 1 1 d GU . .
H133 H 0.9639 0.4579 0.8328 0.078 Uiso 1 1 calc R . .
C134 C 1.0321(4) 0.4459(2) 0.8712(3) 0.073(4) Uani 1 1 d GU . .
H134 H 1.0427 0.4703 0.8771 0.088 Uiso 1 1 calc R . .
C135 C 1.0634(4) 0.4175(3) 0.8890(3) 0.086(5) Uani 1 1 d GU . .
H135 H 1.0954 0.4225 0.9070 0.103 Uiso 1 1 calc R . .
C136 C 1.0480(4) 0.3817(3) 0.8805(3) 0.079(5) Uani 1 1 d GU . .
H136 H 1.0694 0.3623 0.8926 0.095 Uiso 1 1 calc R . .
N141 N 0.8549(4) 0.3537(2) 0.7884(3) 0.079(4) Uani 1 1 d GU . .
N142 N 0.9074(4) 0.3568(2) 0.8111(3) 0.078(4) Uani 1 1 d GU . .
C143 C 0.9216(4) 0.3941(3) 0.8133(3) 0.067(4) Uani 1 1 d GU . .
C144 C 0.8779(5) 0.4141(2) 0.7919(3) 0.069(4) Uani 1 1 d GU . .
H144 H 0.8764 0.4396 0.7885 0.083 Uiso 1 1 calc R . .
C145 C 0.8366(4) 0.3891(3) 0.7765(3) 0.080(5) Uani 1 1 d GU . .
H145 H 0.8028 0.3950 0.7610 0.095 Uiso 1 1 calc R . .
C146 C 0.8308(7) 0.3204(4) 0.7776(5) 0.078(4) Uani 1 1 d U . .
H14A H 0.7927 0.3233 0.7731 0.094 Uiso 1 1 calc R . .
H14B H 0.8440 0.3030 0.7970 0.094 Uiso 1 1 calc R . .
C151 C 0.8516(5) 0.2748(3) 0.6869(3) 0.078(4) Uani 1 1 d GU . .
C152 C 0.8651(4) 0.3107(3) 0.6960(3) 0.092(5) Uani 1 1 d GU . .
H152 H 0.8789 0.3254 0.6819 0.110 Uiso 1 1 calc R . .
C153 C 0.8584(4) 0.3252(2) 0.7256(3) 0.087(5) Uani 1 1 d GU . .
H153 H 0.8676 0.3498 0.7318 0.104 Uiso 1 1 calc R . .
C154 C 0.8382(5) 0.3037(3) 0.7463(3) 0.085(4) Uani 1 1 d GU . .
C155 C 0.8247(5) 0.2678(3) 0.7372(3) 0.082(4) Uani 1 1 d GDU . .
C156 C 0.8314(4) 0.2533(2) 0.7075(4) 0.084(4) Uani 1 1 d GDU . .
C161 C 0.8013(6) 0.2465(4) 0.7562(4) 0.086(5) Uani 1 1 d DU . .
H161 H 0.7918 0.2571 0.7744 0.103 Uiso 1 1 calc R . .
C162 C 0.7917(7) 0.2098(4) 0.7487(5) 0.088(5) Uani 1 1 d DU . .
H162 H 0.7793 0.1946 0.7631 0.106 Uiso 1 1 calc R . .
C163 C 0.8006(7) 0.1959(4) 0.7195(5) 0.095(5) Uani 1 1 d DU . .
H163 H 0.7913 0.1714 0.7130 0.114 Uiso 1 1 calc R . .
C164 C 0.8226(7) 0.2166(4) 0.6996(4) 0.090(5) Uani 1 1 d DU . .
H164 H 0.8315 0.2060 0.6811 0.107 Uiso 1 1 calc R . .
N211 N 0.7259(4) 0.2861(4) 0.6282(3) 0.095(4) Uani 1 1 d GU . .
C212 C 0.7303(4) 0.3101(3) 0.6554(4) 0.085(4) Uani 1 1 d GU . .
C213 C 0.7133(4) 0.2996(3) 0.6826(3) 0.093(5) Uani 1 1 d GU . .
H213 H 0.7163 0.3160 0.7011 0.112 Uiso 1 1 calc R . .
C214 C 0.6919(4) 0.2653(4) 0.6827(3) 0.101(5) Uani 1 1 d GU . .
H214 H 0.6803 0.2581 0.7013 0.121 Uiso 1 1 calc R . .
C215 C 0.6876(4) 0.2414(3) 0.6556(4) 0.102(5) Uani 1 1 d GU . .
H215 H 0.6729 0.2179 0.6556 0.123 Uiso 1 1 calc R . .
C216 C 0.7045(4) 0.2518(3) 0.6283(3) 0.098(5) Uani 1 1 d GU . .
H216 H 0.7015 0.2354 0.6098 0.118 Uiso 1 1 calc R . .
N221 N 0.7668(4) 0.3890(3) 0.6185(3) 0.090(4) Uani 1 1 d GU . .
N222 N 0.7521(4) 0.3519(3) 0.6184(3) 0.088(4) Uani 1 1 d GU . .
C223 C 0.7463(4) 0.3441(3) 0.6510(4) 0.086(4) Uani 1 1 d GU . .
C224 C 0.7574(5) 0.3763(4) 0.6712(3) 0.089(5) Uani 1 1 d GU . .
H224 H 0.7565 0.3788 0.6942 0.107 Uiso 1 1 calc R . .
C225 C 0.7700(4) 0.4041(3) 0.6512(4) 0.094(5) Uani 1 1 d GU . .
H225 H 0.7790 0.4285 0.6583 0.113 Uiso 1 1 calc R . .
C226 C 0.7781(7) 0.4075(5) 0.5914(6) 0.100(5) Uani 1 1 d U . .
H22A H 0.7640 0.4325 0.5897 0.120 Uiso 1 1 calc R . .
H22B H 0.7599 0.3950 0.5692 0.120 Uiso 1 1 calc R . .
N231 N 1.0806(4) 0.5114(4) 0.7043(3) 0.090(4) Uani 1 1 d GU . .
C232 C 1.0988(5) 0.4772(3) 0.7172(3) 0.087(4) Uani 1 1 d GU . .
C233 C 1.1388(5) 0.4739(3) 0.7488(4) 0.095(5) Uani 1 1 d GU . .
H233 H 1.1513 0.4505 0.7576 0.114 Uiso 1 1 calc R . .
C234 C 1.1607(4) 0.5048(4) 0.7675(3) 0.098(5) Uani 1 1 d GU . .
H234 H 1.1881 0.5026 0.7891 0.118 Uiso 1 1 calc R . .
C235 C 1.1426(5) 0.5390(3) 0.7546(3) 0.104(5) Uani 1 1 d GU . .
H235 H 1.1575 0.5602 0.7674 0.125 Uiso 1 1 calc R . .
C236 C 1.1025(5) 0.5423(3) 0.7230(3) 0.098(5) Uani 1 1 d GU . .
H236 H 1.0901 0.5657 0.7142 0.118 Uiso 1 1 calc R . .
N241 N 1.0319(4) 0.4220(4) 0.6448(3) 0.088(4) Uani 1 1 d GU . .
N242 N 1.0434(4) 0.4557(3) 0.6626(3) 0.081(4) Uani 1 1 d GU . .
C243 C 1.0758(5) 0.4486(3) 0.6972(3) 0.083(4) Uani 1 1 d GU . .
C244 C 1.0843(4) 0.4105(4) 0.7007(3) 0.088(5) Uani 1 1 d GU . .
H244 H 1.1046 0.3981 0.7211 0.106 Uiso 1 1 calc R . .
C245 C 1.0572(5) 0.3941(3) 0.6683(4) 0.083(5) Uani 1 1 d GU . .
H245 H 1.0561 0.3688 0.6632 0.100 Uiso 1 1 calc R . .
C246 C 0.9980(6) 0.4212(5) 0.6087(5) 0.089(5) Uani 1 1 d U . .
H24A H 1.0099 0.4016 0.5964 0.107 Uiso 1 1 calc R . .
H24B H 1.0013 0.4446 0.5975 0.107 Uiso 1 1 calc R . .
C251 C 0.8355(4) 0.4093(3) 0.5963(4) 0.095(4) Uani 1 1 d GU . .
C252 C 0.8725(5) 0.4037(3) 0.6287(3) 0.088(5) Uani 1 1 d GU . .
H252 H 0.8614 0.3978 0.6479 0.106 Uiso 1 1 calc R . .
C253 C 0.9257(5) 0.4066(3) 0.6332(3) 0.086(5) Uani 1 1 d GU . .
H253 H 0.9510 0.4027 0.6554 0.104 Uiso 1 1 calc R . .
C254 C 0.9418(4) 0.4151(3) 0.6051(4) 0.092(4) Uani 1 1 d GU . .
C255 C 0.9048(6) 0.4208(4) 0.5726(3) 0.107(5) Uani 1 1 d GDU . .
C256 C 0.8516(5) 0.4179(4) 0.5682(3) 0.107(5) Uani 1 1 d GDU . .
C261 C 0.9202(6) 0.4249(6) 0.5431(4) 0.112(5) Uani 1 1 d DU . .
H261 H 0.9564 0.4236 0.5455 0.135 Uiso 1 1 calc R . .
C262 C 0.8839(7) 0.4307(6) 0.5104(4) 0.125(6) Uani 1 1 d DU . .
H262 H 0.8949 0.4340 0.4908 0.151 Uiso 1 1 calc R . .
C263 C 0.8304(8) 0.4315(6) 0.5073(4) 0.128(6) Uani 1 1 d DU . .
H263 H 0.8049 0.4358 0.4853 0.153 Uiso 1 1 calc R . .
C264 C 0.8141(6) 0.4260(6) 0.5361(4) 0.120(6) Uani 1 1 d DU . .
H264 H 0.7780 0.4278 0.5339 0.144 Uiso 1 1 calc R . .
N311 N 0.9364(6) 0.2720(4) 0.8220(4) 0.080(4) Uani 1 1 d U . .
C312 C 0.9450(7) 0.2594(5) 0.7942(6) 0.075(4) Uani 1 1 d U . .
C313 C 0.9376(7) 0.2238(5) 0.7851(5) 0.084(5) Uani 1 1 d U . .
H313 H 0.9492 0.2146 0.7672 0.101 Uiso 1 1 calc R . .
C314 C 0.9137(7) 0.2016(5) 0.8014(6) 0.085(5) Uani 1 1 d U . .
H314 H 0.9051 0.1773 0.7936 0.102 Uiso 1 1 calc R . .
C315 C 0.9021(7) 0.2149(5) 0.8298(5) 0.087(5) Uani 1 1 d U . .
H315 H 0.8858 0.1996 0.8421 0.104 Uiso 1 1 calc R . .
C316 C 0.9140(7) 0.2500(5) 0.8401(5) 0.084(5) Uani 1 1 d U . .
H316 H 0.9067 0.2591 0.8598 0.100 Uiso 1 1 calc R . .
N321 N 1.0229(6) 0.3288(4) 0.7797(4) 0.078(4) Uani 1 1 d U . .
N322 N 0.9953(6) 0.3138(4) 0.7980(4) 0.079(4) Uani 1 1 d U . .
C323 C 0.9737(8) 0.2821(5) 0.7809(6) 0.080(4) Uani 1 1 d U . .
C324 C 0.9906(7) 0.2794(5) 0.7516(6) 0.088(5) Uani 1 1 d U . .
H324 H 0.9820 0.2608 0.7346 0.106 Uiso 1 1 calc R . .
C325 C 1.0221(8) 0.3095(5) 0.7527(5) 0.087(5) Uani 1 1 d U . .
H325 H 1.0399 0.3151 0.7368 0.105 Uiso 1 1 calc R . .
C326 C 1.0548(7) 0.3598(4) 0.7937(5) 0.080(4) Uani 1 1 d U . .
H32A H 1.0893 0.3559 0.7906 0.096 Uiso 1 1 calc R . .
H32B H 1.0610 0.3602 0.8190 0.096 Uiso 1 1 calc R . .
N331 N 0.9615(7) 0.5093(4) 0.6069(5) 0.095(4) Uani 1 1 d U . .
C332 C 0.9129(8) 0.5056(5) 0.6095(6) 0.085(4) Uani 1 1 d U . .
C333 C 0.8716(8) 0.5072(5) 0.5815(6) 0.101(5) Uani 1 1 d U . .
H333 H 0.8382 0.5044 0.5842 0.121 Uiso 1 1 calc R . .
C334 C 0.8730(9) 0.5124(6) 0.5491(6) 0.116(6) Uani 1 1 d U . .
H334 H 0.8422 0.5125 0.5293 0.139 Uiso 1 1 calc R . .
C335 C 0.9220(8) 0.5176(6) 0.5468(6) 0.120(6) Uani 1 1 d U . .
H335 H 0.9263 0.5224 0.5251 0.143 Uiso 1 1 calc R . .
C336 C 0.9669(9) 0.5158(6) 0.5777(6) 0.105(5) Uani 1 1 d U . .
H336 H 1.0010 0.5196 0.5763 0.126 Uiso 1 1 calc R . .
N341 N 0.9404(6) 0.5009(4) 0.6988(5) 0.079(4) Uani 1 1 d U . .
N342 N 0.9540(6) 0.5035(4) 0.6702(4) 0.075(4) Uani 1 1 d U . .
C343 C 0.9104(8) 0.5031(5) 0.6445(6) 0.083(4) Uani 1 1 d U . .
C344 C 0.8693(8) 0.4991(5) 0.6576(6) 0.088(5) Uani 1 1 d U . .
H344 H 0.8332 0.4979 0.6440 0.105 Uiso 1 1 calc R . .
C345 C 0.8868(8) 0.4972(5) 0.6910(6) 0.084(5) Uani 1 1 d U . .
H345 H 0.8675 0.4940 0.7064 0.101 Uiso 1 1 calc R . .
C346 C 0.9783(7) 0.5024(5) 0.7327(5) 0.082(4) Uani 1 1 d U . .
H34A H 0.9629 0.5162 0.7477 0.098 Uiso 1 1 calc R . .
H34B H 1.0090 0.5163 0.7313 0.098 Uiso 1 1 calc R . .
C351 C 1.0353(5) 0.3984(3) 0.7793(3) 0.077(4) Uani 1 1 d GU . .
C352 C 0.9920(4) 0.4002(3) 0.7493(3) 0.081(5) Uani 1 1 d GU . .
H352 H 0.9752 0.3785 0.7387 0.097 Uiso 1 1 calc R . .
C353 C 0.9734(4) 0.4338(3) 0.7348(3) 0.077(4) Uani 1 1 d GU . .
H353 H 0.9438 0.4350 0.7143 0.092 Uiso 1 1 calc R . .
C354 C 0.9980(5) 0.4655(2) 0.7503(3) 0.074(4) Uani 1 1 d GU . .
C355 C 1.0413(5) 0.4637(3) 0.7803(3) 0.085(4) Uani 1 1 d GDU . .
C356 C 1.0599(4) 0.4302(4) 0.7949(3) 0.081(4) Uani 1 1 d GDU . .
C361 C 1.0635(7) 0.4954(4) 0.7984(5) 0.101(5) Uani 1 1 d DU . .
H361 H 1.0491 0.5185 0.7902 0.121 Uiso 1 1 calc R . .
C362 C 1.1063(6) 0.4927(5) 0.8284(4) 0.096(5) Uani 1 1 d DU . .
H362 H 1.1191 0.5139 0.8418 0.115 Uiso 1 1 calc R . .
C363 C 1.1309(6) 0.4597(5) 0.8391(5) 0.088(5) Uani 1 1 d DU . .
H363 H 1.1633 0.4586 0.8576 0.106 Uiso 1 1 calc R . .
C364 C 1.1075(6) 0.4283(4) 0.8226(4) 0.086(5) Uani 1 1 d DU . .
H364 H 1.1235 0.4054 0.8300 0.103 Uiso 1 1 calc R . .
N411 N 0.4456(4) 0.3616(3) 0.6235(3) 0.087(4) Uani 1 1 d GU . .
C412 C 0.4754(4) 0.3932(3) 0.6289(3) 0.079(4) Uani 1 1 d GU . .
C413 C 0.4915(4) 0.4072(3) 0.6025(4) 0.091(5) Uani 1 1 d GU . .
H413 H 0.5120 0.4288 0.6062 0.110 Uiso 1 1 calc R . .
C414 C 0.4777(5) 0.3897(4) 0.5706(3) 0.104(5) Uani 1 1 d GU . .
H414 H 0.4887 0.3993 0.5525 0.125 Uiso 1 1 calc R . .
C415 C 0.4479(5) 0.3581(4) 0.5652(3) 0.106(5) Uani 1 1 d GU . .
H415 H 0.4384 0.3461 0.5434 0.127 Uiso 1 1 calc R . .
C416 C 0.4318(4) 0.3440(3) 0.5917(4) 0.099(5) Uani 1 1 d GU . .
H416 H 0.4113 0.3225 0.5880 0.119 Uiso 1 1 calc R . .
N421 N 0.5025(4) 0.4073(3) 0.7182(3) 0.078(4) Uani 1 1 d GU . .
N422 N 0.4802(4) 0.3884(2) 0.6864(4) 0.080(4) Uani 1 1 d GU . .
C423 C 0.4924(5) 0.4080(3) 0.6601(3) 0.083(4) Uani 1 1 d GU . .
C424 C 0.5223(4) 0.4390(3) 0.6756(4) 0.077(4) Uani 1 1 d GU . .
H424 H 0.5358 0.4569 0.6640 0.093 Uiso 1 1 calc R . .
C425 C 0.5285(4) 0.4386(3) 0.7115(3) 0.076(4) Uani 1 1 d GU . .
H425 H 0.5468 0.4562 0.7281 0.091 Uiso 1 1 calc R . .
C426 C 0.5009(7) 0.3931(5) 0.7502(5) 0.078(4) Uani 1 1 d U . .
H42A H 0.5347 0.3984 0.7684 0.094 Uiso 1 1 calc R . .
H42B H 0.4973 0.3663 0.7481 0.094 Uiso 1 1 calc R . .
N431 N 0.3782(4) 0.5738(2) 0.8491(3) 0.067(4) Uani 1 1 d GU . .
C432 C 0.3334(4) 0.5771(3) 0.8202(3) 0.075(4) Uani 1 1 d GU . .
C433 C 0.3041(4) 0.6089(3) 0.8148(3) 0.081(5) Uani 1 1 d GU . .
H433 H 0.2735 0.6112 0.7950 0.098 Uiso 1 1 calc R . .
C434 C 0.3195(4) 0.6375(2) 0.8382(3) 0.085(5) Uani 1 1 d GU . .
H434 H 0.2995 0.6592 0.8345 0.102 Uiso 1 1 calc R . .
C435 C 0.3643(5) 0.6341(3) 0.8671(3) 0.087(5) Uani 1 1 d GU . .
H435 H 0.3749 0.6536 0.8832 0.105 Uiso 1 1 calc R . .
C436 C 0.3936(3) 0.6023(3) 0.8726(3) 0.073(4) Uani 1 1 d GU . .
H436 H 0.4242 0.6000 0.8923 0.088 Uiso 1 1 calc R . .
N441 N 0.3224(4) 0.4867(2) 0.7894(3) 0.077(4) Uani 1 1 d GU . .
N442 N 0.3450(4) 0.5142(3) 0.8143(2) 0.072(4) Uani 1 1 d GU . .
C443 C 0.3213(4) 0.5478(2) 0.8007(3) 0.072(4) Uani 1 1 d GU . .
C444 C 0.2841(4) 0.5412(3) 0.7675(3) 0.081(5) Uani 1 1 d GU . .
H444 H 0.2625 0.5589 0.7525 0.097 Uiso 1 1 calc R . .
C445 C 0.2848(4) 0.5034(3) 0.7605(3) 0.081(5) Uani 1 1 d GU . .
H445 H 0.2638 0.4914 0.7401 0.097 Uiso 1 1 calc R . .
C446 C 0.3327(7) 0.4499(4) 0.7967(5) 0.073(4) Uani 1 1 d U . .
H44A H 0.2999 0.4360 0.7859 0.088 Uiso 1 1 calc R . .
H44B H 0.3433 0.4463 0.8220 0.088 Uiso 1 1 calc R . .
C451 C 0.4554(4) 0.4083(3) 0.7622(3) 0.068(4) Uani 1 1 d GU . .
C452 C 0.4291(4) 0.4398(3) 0.7476(3) 0.066(4) Uani 1 1 d GU . .
H452 H 0.4386 0.4523 0.7302 0.079 Uiso 1 1 calc R . .
C453 C 0.3888(4) 0.4531(2) 0.7584(3) 0.071(4) Uani 1 1 d GU . .
H453 H 0.3708 0.4747 0.7484 0.085 Uiso 1 1 calc R . .
C454 C 0.3749(4) 0.4348(3) 0.7838(3) 0.066(4) Uani 1 1 d GU . .
C455 C 0.4012(5) 0.4033(3) 0.7984(3) 0.074(4) Uani 1 1 d GDU . .
C456 C 0.4415(4) 0.3900(2) 0.7876(3) 0.071(4) Uani 1 1 d GDU . .
C461 C 0.3846(6) 0.3823(4) 0.8217(4) 0.088(5) Uani 1 1 d DU . .
H461 H 0.3533 0.3887 0.8261 0.106 Uiso 1 1 calc R . .
C462 C 0.4127(7) 0.3529(4) 0.8381(5) 0.090(5) Uani 1 1 d DU . .
H462 H 0.4033 0.3404 0.8556 0.108 Uiso 1 1 calc R . .
C463 C 0.4555(7) 0.3414(4) 0.8287(4) 0.081(5) Uani 1 1 d DU . .
H463 H 0.4736 0.3199 0.8388 0.097 Uiso 1 1 calc R . .
C464 C 0.4723(6) 0.3604(4) 0.8052(4) 0.081(5) Uani 1 1 d DU . .
H464 H 0.5037 0.3538 0.8009 0.098 Uiso 1 1 calc R . .
N511 N 0.4112(4) 0.3278(3) 0.7117(2) 0.067(4) Uani 1 1 d GU . .
C512 C 0.3666(4) 0.3441(2) 0.7151(3) 0.068(4) Uani 1 1 d GU . .
C513 C 0.3457(4) 0.3316(3) 0.7399(3) 0.075(4) Uani 1 1 d GU . .
H513 H 0.3153 0.3427 0.7422 0.090 Uiso 1 1 calc R . .
C514 C 0.3694(5) 0.3028(3) 0.7613(3) 0.079(4) Uani 1 1 d GU . .
H514 H 0.3551 0.2942 0.7782 0.095 Uiso 1 1 calc R . .
C515 C 0.4139(4) 0.2865(3) 0.7579(3) 0.077(4) Uani 1 1 d GU . .
H515 H 0.4301 0.2667 0.7725 0.093 Uiso 1 1 calc R . .
C516 C 0.4348(3) 0.2990(3) 0.7331(3) 0.069(4) Uani 1 1 d GU . .
H516 H 0.4653 0.2879 0.7308 0.083 Uiso 1 1 calc R . .
N521 N 0.3255(5) 0.3986(3) 0.6386(3) 0.094(4) Uani 1 1 d GU . .
N522 N 0.3614(4) 0.3753(3) 0.6626(4) 0.079(4) Uani 1 1 d GU . .
C523 C 0.3430(5) 0.3698(3) 0.6911(3) 0.081(4) Uani 1 1 d GU . .
C524 C 0.2957(5) 0.3897(3) 0.6846(3) 0.089(5) Uani 1 1 d GU . .
H524 H 0.2750 0.3909 0.6994 0.107 Uiso 1 1 calc R . .
C525 C 0.2849(4) 0.4075(3) 0.6522(4) 0.103(5) Uani 1 1 d GU . .
H525 H 0.2556 0.4227 0.6415 0.123 Uiso 1 1 calc R . .
C526 C 0.3306(7) 0.4078(5) 0.6041(5) 0.097(5) Uani 1 1 d U . .
H52A H 0.2954 0.4114 0.5868 0.116 Uiso 1 1 calc R . .
H52B H 0.3483 0.3877 0.5962 0.116 Uiso 1 1 calc R . .
N531 N 0.4153(5) 0.6450(4) 0.6745(3) 0.092(4) Uani 1 1 d GU . .
C532 C 0.4570(5) 0.6259(3) 0.6971(4) 0.094(5) Uani 1 1 d GU . .
C533 C 0.4835(4) 0.6398(4) 0.7298(3) 0.099(5) Uani 1 1 d GU . .
H533 H 0.5121 0.6267 0.7452 0.119 Uiso 1 1 calc R . .
C534 C 0.4684(5) 0.6729(4) 0.7399(3) 0.106(6) Uani 1 1 d GU . .
H534 H 0.4865 0.6825 0.7622 0.127 Uiso 1 1 calc R . .
C535 C 0.4266(6) 0.6921(3) 0.7173(4) 0.112(6) Uani 1 1 d GU . .
H535 H 0.4163 0.7147 0.7242 0.135 Uiso 1 1 calc R . .
C536 C 0.4001(4) 0.6781(4) 0.6846(3) 0.114(6) Uani 1 1 d GU . .
H536 H 0.3716 0.6912 0.6692 0.136 Uiso 1 1 calc R . .
N541 N 0.4743(5) 0.5551(3) 0.6444(3) 0.099(4) Uani 1 1 d GU . .
N542 N 0.4479(4) 0.5858(3) 0.6519(4) 0.099(4) Uani 1 1 d GU . .
C543 C 0.4727(6) 0.5950(3) 0.6872(4) 0.098(5) Uani 1 1 d GU . .
C544 C 0.5143(5) 0.5701(4) 0.7016(3) 0.106(5) Uani 1 1 d GU . .
H544 H 0.5375 0.5699 0.7248 0.127 Uiso 1 1 calc R . .
C545 C 0.5153(5) 0.5454(3) 0.6751(4) 0.103(5) Uani 1 1 d GU . .
H545 H 0.5393 0.5258 0.6775 0.124 Uiso 1 1 calc R . .
C546 C 0.4619(8) 0.5360(5) 0.6127(6) 0.101(5) Uani 1 1 d U . .
H54A H 0.4948 0.5275 0.6094 0.122 Uiso 1 1 calc R . .
H54B H 0.4441 0.5526 0.5934 0.122 Uiso 1 1 calc R . .
C551 C 0.3625(4) 0.4424(3) 0.6079(4) 0.086(4) Uani 1 1 d GU . .
C552 C 0.3801(5) 0.4626(3) 0.6383(3) 0.093(5) Uani 1 1 d GU . .
H552 H 0.3704 0.4558 0.6578 0.111 Uiso 1 1 calc R . .
C553 C 0.4119(5) 0.4928(3) 0.6401(3) 0.092(5) Uani 1 1 d GU . .
H553 H 0.4239 0.5067 0.6609 0.110 Uiso 1 1 calc R . .
C554 C 0.4260(4) 0.5028(3) 0.6116(4) 0.099(5) Uani 1 1 d GU . .
C555 C 0.4084(5) 0.4826(4) 0.5812(3) 0.098(4) Uani 1 1 d GDU . .
C556 C 0.3767(5) 0.4523(3) 0.5794(3) 0.090(4) Uani 1 1 d GDU . .
C561 C 0.4204(8) 0.4924(5) 0.5514(5) 0.111(5) Uani 1 1 d DU . .
H561 H 0.4419 0.5130 0.5518 0.134 Uiso 1 1 calc R . .
C562 C 0.4009(8) 0.4723(5) 0.5217(4) 0.115(6) Uani 1 1 d DU . .
H562 H 0.4098 0.4790 0.5019 0.139 Uiso 1 1 calc R . .
C563 C 0.3687(8) 0.4425(5) 0.5195(4) 0.113(5) Uani 1 1 d DU . .
H563 H 0.3546 0.4295 0.4985 0.135 Uiso 1 1 calc R . .
C564 C 0.3578(7) 0.4324(4) 0.5492(4) 0.105(5) Uani 1 1 d DU . .
H564 H 0.3371 0.4114 0.5487 0.126 Uiso 1 1 calc R . .
N611 N 0.4276(4) 0.4663(2) 0.8729(3) 0.072(4) Uani 1 1 d GU . .
C612 C 0.4699(4) 0.4557(3) 0.8628(3) 0.061(4) Uani 1 1 d GU . .
C613 C 0.4962(4) 0.4235(3) 0.8754(3) 0.078(4) Uani 1 1 d GU . .
H613 H 0.5251 0.4162 0.8686 0.093 Uiso 1 1 calc R . .
C614 C 0.4803(4) 0.4020(2) 0.8981(3) 0.080(5) Uani 1 1 d GU . .
H614 H 0.4984 0.3800 0.9068 0.096 Uiso 1 1 calc R . .
C615 C 0.4381(5) 0.4127(3) 0.9082(3) 0.083(5) Uani 1 1 d GU . .
H615 H 0.4272 0.3980 0.9237 0.100 Uiso 1 1 calc R . .
C616 C 0.4117(4) 0.4449(3) 0.8956(3) 0.080(4) Uani 1 1 d GU . .
H616 H 0.3828 0.4521 0.9025 0.096 Uiso 1 1 calc R . .
N621 N 0.4874(4) 0.5361(2) 0.8204(3) 0.065(3) Uani 1 1 d GU . .
N622 N 0.4617(3) 0.5141(3) 0.8385(3) 0.068(4) Uani 1 1 d GU . .
C623 C 0.4857(4) 0.4793(2) 0.8434(3) 0.064(4) Uani 1 1 d GU . .
C624 C 0.5263(4) 0.4798(3) 0.8284(3) 0.056(4) Uani 1 1 d GU . .
H624 H 0.5489 0.4601 0.8280 0.067 Uiso 1 1 calc R . .
C625 C 0.5274(4) 0.5149(3) 0.8142(3) 0.066(4) Uani 1 1 d GU . .
H625 H 0.5507 0.5228 0.8026 0.079 Uiso 1 1 calc R . .
C626 C 0.4754(6) 0.5721(4) 0.8147(4) 0.066(4) Uani 1 1 d U . .
H62A H 0.5075 0.5854 0.8149 0.079 Uiso 1 1 calc R . .
H62B H 0.4645 0.5816 0.8339 0.079 Uiso 1 1 calc R . .
N631 N 0.3595(5) 0.5924(3) 0.5783(3) 0.110(5) Uani 1 1 d GU . .
C632 C 0.3258(5) 0.5636(4) 0.5776(3) 0.101(5) Uani 1 1 d GU . .
C633 C 0.3075(5) 0.5419(3) 0.5482(4) 0.108(5) Uani 1 1 d GU . .
H633 H 0.2845 0.5222 0.5478 0.129 Uiso 1 1 calc R . .
C634 C 0.3229(5) 0.5490(4) 0.5196(3) 0.110(5) Uani 1 1 d GU . .
H634 H 0.3103 0.5342 0.4995 0.132 Uiso 1 1 calc R . .
C635 C 0.3565(5) 0.5778(4) 0.5202(3) 0.111(5) Uani 1 1 d GU . .
H635 H 0.3670 0.5827 0.5006 0.134 Uiso 1 1 calc R . .
C636 C 0.3749(4) 0.5995(3) 0.5496(4) 0.107(5) Uani 1 1 d GU . .
H636 H 0.3979 0.6192 0.5501 0.128 Uiso 1 1 calc R . .
N641 N 0.3042(5) 0.5784(3) 0.6574(3) 0.084(4) Uani 1 1 d GU . .
N642 N 0.3285(4) 0.5864(3) 0.6322(4) 0.088(4) Uani 1 1 d GU . .
C643 C 0.3129(5) 0.5594(4) 0.6061(3) 0.095(4) Uani 1 1 d GU . .
C644 C 0.2790(5) 0.5347(3) 0.6151(3) 0.088(5) Uani 1 1 d GU . .
H644 H 0.2628 0.5139 0.6021 0.106 Uiso 1 1 calc R . .
C645 C 0.2737(4) 0.5464(3) 0.6468(3) 0.087(5) Uani 1 1 d GU . .
H645 H 0.2532 0.5349 0.6589 0.105 Uiso 1 1 calc R . .
C646 C 0.3085(7) 0.6020(5) 0.6846(5) 0.080(5) Uani 1 1 d U . .
H64A H 0.2745 0.6021 0.6890 0.096 Uiso 1 1 calc R . .
H64B H 0.3141 0.6268 0.6771 0.096 Uiso 1 1 calc R . .
C651 C 0.4313(4) 0.5798(3) 0.7799(2) 0.063(4) Uani 1 1 d GU . .
C652 C 0.4177(4) 0.5541(2) 0.7535(3) 0.067(4) Uani 1 1 d GU . .
H652 H 0.4359 0.5315 0.7565 0.081 Uiso 1 1 calc R . .
C653 C 0.3776(4) 0.5613(3) 0.7227(3) 0.075(4) Uani 1 1 d GU . .
H653 H 0.3683 0.5437 0.7047 0.090 Uiso 1 1 calc R . .
C654 C 0.3510(4) 0.5943(3) 0.7183(3) 0.069(4) Uani 1 1 d GU . .
C655 C 0.3646(4) 0.6200(2) 0.7447(3) 0.070(4) Uani 1 1 d GDU . .
C656 C 0.4047(5) 0.6128(3) 0.7755(3) 0.070(4) Uani 1 1 d GDU . .
C661 C 0.3352(6) 0.6521(4) 0.7405(4) 0.083(5) Uani 1 1 d DU . .
H661 H 0.3057 0.6554 0.7202 0.099 Uiso 1 1 calc R . .
C662 C 0.3483(7) 0.6789(4) 0.7654(4) 0.077(5) Uani 1 1 d DU . .
H662 H 0.3288 0.7008 0.7626 0.093 Uiso 1 1 calc R . .
C663 C 0.3918(6) 0.6725(4) 0.7951(5) 0.081(5) Uani 1 1 d DU . .
H663 H 0.4023 0.6911 0.8121 0.098 Uiso 1 1 calc R . .
C664 C 0.4201(6) 0.6403(4) 0.8007(4) 0.073(4) Uani 1 1 d DU . .
H664 H 0.4493 0.6369 0.8212 0.088 Uiso 1 1 calc R . .
N711 N 0.7278(5) 0.2616(3) 0.5553(3) 0.105(5) Uani 1 1 d GU . .
C712 C 0.6786(5) 0.2626(3) 0.5300(4) 0.100(5) Uani 1 1 d GU . .
C713 C 0.6647(4) 0.2363(4) 0.5042(3) 0.110(5) Uani 1 1 d GU . .
H713 H 0.6311 0.2370 0.4869 0.131 Uiso 1 1 calc R . .
C714 C 0.7000(6) 0.2089(3) 0.5037(3) 0.116(6) Uani 1 1 d GU . .
H714 H 0.6905 0.1909 0.4861 0.139 Uiso 1 1 calc R . .
C715 C 0.7492(5) 0.2079(3) 0.5291(4) 0.123(6) Uani 1 1 d GU . .
H715 H 0.7733 0.1892 0.5288 0.147 Uiso 1 1 calc R . .
C716 C 0.7631(4) 0.2342(4) 0.5549(3) 0.113(5) Uani 1 1 d GU . .
H716 H 0.7967 0.2335 0.5722 0.135 Uiso 1 1 calc R . .
N721 N 0.6232(5) 0.3410(3) 0.5534(3) 0.085(4) Uani 1 1 d GU . .
N722 N 0.6624(4) 0.3138(3) 0.5584(3) 0.089(4) Uani 1 1 d GU . .
C723 C 0.6435(5) 0.2874(3) 0.5319(4) 0.095(5) Uani 1 1 d GU . .
C724 C 0.5927(5) 0.2983(4) 0.5105(3) 0.090(5) Uani 1 1 d GU . .
H724 H 0.5709 0.2857 0.4907 0.108 Uiso 1 1 calc R . .
C725 C 0.5802(4) 0.3314(3) 0.5238(3) 0.093(5) Uani 1 1 d GU . .
H725 H 0.5485 0.3448 0.5146 0.111 Uiso 1 1 calc R . .
C726 C 0.6281(7) 0.3680(5) 0.5780(5) 0.088(4) Uani 1 1 d U . .
H72A H 0.6058 0.3887 0.5664 0.105 Uiso 1 1 calc R . .
H72B H 0.6649 0.3767 0.5857 0.105 Uiso 1 1 calc R . .
N731 N 0.3846(4) 0.2996(2) 0.6415(3) 0.070(4) Uani 1 1 d GU . .
C732 C 0.4124(3) 0.2671(3) 0.6469(3) 0.070(4) Uani 1 1 d GU . .
C733 C 0.3879(4) 0.2354(2) 0.6313(3) 0.077(5) Uani 1 1 d GU . .
H733 H 0.4069 0.2132 0.6350 0.093 Uiso 1 1 calc R . .
C734 C 0.3356(4) 0.2361(2) 0.6103(3) 0.085(5) Uani 1 1 d GU . .
H734 H 0.3189 0.2144 0.5996 0.102 Uiso 1 1 calc R . .
C735 C 0.3078(3) 0.2686(3) 0.6049(3) 0.087(5) Uani 1 1 d GU . .
H735 H 0.2721 0.2691 0.5905 0.104 Uiso 1 1 calc R . .
C736 C 0.3323(4) 0.3004(2) 0.6205(3) 0.064(4) Uani 1 1 d GU . .
H736 H 0.3133 0.3226 0.6168 0.077 Uiso 1 1 calc R . .
N741 N 0.5399(4) 0.3007(2) 0.6946(3) 0.075(4) Uani 1 1 d GU . .
N742 N 0.4861(4) 0.3045(2) 0.6747(3) 0.064(4) Uani 1 1 d GU . .
C743 C 0.4648(3) 0.2691(3) 0.6660(3) 0.064(4) Uani 1 1 d GU . .
C744 C 0.5055(5) 0.2435(2) 0.6805(3) 0.078(4) Uani 1 1 d GU . .
H744 H 0.5022 0.2178 0.6786 0.093 Uiso 1 1 calc R . .
C745 C 0.5519(4) 0.2631(3) 0.6981(3) 0.085(5) Uani 1 1 d GU . .
H745 H 0.5852 0.2527 0.7102 0.101 Uiso 1 1 calc R . .
C746 C 0.5781(7) 0.3301(4) 0.6977(5) 0.080(4) Uani 1 1 d U . .
H74A H 0.5646 0.3521 0.7060 0.096 Uiso 1 1 calc R . .
H74B H 0.6112 0.3232 0.7159 0.096 Uiso 1 1 calc R . .
C751 C 0.6146(4) 0.3588(3) 0.6094(3) 0.072(4) Uani 1 1 d GU . .
C752 C 0.5907(4) 0.3256(3) 0.6106(3) 0.077(4) Uani 1 1 d GU . .
H752 H 0.5828 0.3095 0.5913 0.092 Uiso 1 1 calc R . .
C753 C 0.5784(4) 0.3159(2) 0.6398(3) 0.075(4) Uani 1 1 d GU . .
H753 H 0.5621 0.2932 0.6406 0.089 Uiso 1 1 calc R . .
C754 C 0.5899(4) 0.3394(4) 0.6680(3) 0.080(4) Uani 1 1 d GU . .
C755 C 0.6138(4) 0.3727(3) 0.6668(3) 0.082(4) Uani 1 1 d GDU . .
C756 C 0.6261(4) 0.3824(2) 0.6375(4) 0.082(4) Uani 1 1 d GDU . .
C761 C 0.6308(6) 0.3948(4) 0.6972(4) 0.087(5) Uani 1 1 d DU . .
H761 H 0.6272 0.3868 0.7184 0.104 Uiso 1 1 calc R . .
C762 C 0.6529(7) 0.4285(4) 0.6946(5) 0.088(5) Uani 1 1 d DU . .
H762 H 0.6647 0.4436 0.7145 0.106 Uiso 1 1 calc R . .
C763 C 0.6581(7) 0.4408(4) 0.6634(5) 0.091(5) Uani 1 1 d DU . .
H763 H 0.6701 0.4646 0.6615 0.110 Uiso 1 1 calc R . .
C764 C 0.6452(7) 0.4173(4) 0.6359(4) 0.094(5) Uani 1 1 d DU . .
H764 H 0.6494 0.4251 0.6148 0.113 Uiso 1 1 calc R . .
N811 N 1.0325(4) 0.2956(3) 0.8749(3) 0.091(4) Uani 1 1 d GU . .
C812 C 1.0309(4) 0.2937(3) 0.9085(4) 0.095(5) Uani 1 1 d GU . .
C813 C 1.0660(5) 0.2716(4) 0.9328(3) 0.105(5) Uani 1 1 d GU . .
H813 H 1.0649 0.2704 0.9558 0.125 Uiso 1 1 calc R . .
C814 C 1.1028(4) 0.2513(3) 0.9236(3) 0.113(6) Uani 1 1 d GU . .
H814 H 1.1268 0.2362 0.9402 0.136 Uiso 1 1 calc R . .
C815 C 1.1045(4) 0.2531(3) 0.8900(4) 0.118(6) Uani 1 1 d GU . .
H815 H 1.1297 0.2393 0.8837 0.142 Uiso 1 1 calc R . .
C816 C 1.0694(5) 0.2753(4) 0.8656(3) 0.111(5) Uani 1 1 d GU . .
H816 H 1.0705 0.2765 0.8427 0.133 Uiso 1 1 calc R . .
N821 N 0.9077(4) 0.3348(3) 0.8969(3) 0.081(4) Uani 1 1 d GU . .
N822 N 0.9487(5) 0.3211(3) 0.8858(3) 0.090(4) Uani 1 1 d GU . .
C823 C 0.9900(4) 0.3093(3) 0.9155(4) 0.088(4) Uani 1 1 d GU . .
C824 C 0.9746(5) 0.3158(3) 0.9451(3) 0.090(5) Uani 1 1 d GU . .
H824 H 0.9947 0.3106 0.9684 0.108 Uiso 1 1 calc R . .
C825 C 0.9237(5) 0.3316(3) 0.9335(3) 0.083(5) Uani 1 1 d GU . .
H825 H 0.9038 0.3387 0.9478 0.100 Uiso 1 1 calc R . .
C826 C 0.8584(6) 0.3480(4) 0.8757(5) 0.073(4) Uani 1 1 d U . .
H82A H 0.8313 0.3388 0.8852 0.088 Uiso 1 1 calc R . .
H82B H 0.8508 0.3373 0.8523 0.088 Uiso 1 1 calc R . .
N831 N 0.9178(3) 0.5389(2) 0.9840(3) 0.057(3) Uani 1 1 d GU . .
C832 C 0.9572(4) 0.5418(3) 0.9691(2) 0.054(4) Uani 1 1 d GU . .
C833 C 1.0086(3) 0.5486(3) 0.9899(3) 0.057(4) Uani 1 1 d GU . .
H833 H 1.0355 0.5506 0.9798 0.069 Uiso 1 1 calc R . .
C834 C 1.0205(3) 0.5526(3) 1.0255(3) 0.066(4) Uani 1 1 d GU . .
H834 H 1.0557 0.5573 1.0397 0.079 Uiso 1 1 calc R . .
C835 C 0.9811(4) 0.5497(3) 1.0403(2) 0.075(4) Uani 1 1 d GU . .
H835 H 0.9893 0.5524 1.0646 0.090 Uiso 1 1 calc R . .
C836 C 0.9297(4) 0.5428(3) 1.0195(3) 0.066(4) Uani 1 1 d GU . .
H836 H 0.9028 0.5408 1.0297 0.079 Uiso 1 1 calc R . .
N841 N 0.8838(3) 0.5225(3) 0.8814(3) 0.070(4) Uani 1 1 d GU . .
N842 N 0.8886(4) 0.5279(2) 0.9168(3) 0.063(4) Uani 1 1 d GU . .
C843 C 0.9416(4) 0.5373(3) 0.9350(2) 0.059(4) Uani 1 1 d GU . .
C844 C 0.9695(3) 0.5377(3) 0.9110(3) 0.061(4) Uani 1 1 d GU . .
H844 H 1.0057 0.5431 0.9162 0.073 Uiso 1 1 calc R . .
C845 C 0.9338(4) 0.5285(3) 0.8779(3) 0.064(4) Uani 1 1 d GU . .
H845 H 0.9419 0.5268 0.8570 0.077 Uiso 1 1 calc R . .
C846 C 0.8373(6) 0.5038(4) 0.8584(5) 0.075(4) Uani 1 1 d U . .
H84A H 0.8328 0.5098 0.8340 0.090 Uiso 1 1 calc R . .
H84B H 0.8056 0.5120 0.8634 0.090 Uiso 1 1 calc R . .
C851 C 0.8525(4) 0.3875(2) 0.8720(3) 0.067(4) Uani 1 1 d GU . .
C852 C 0.8949(3) 0.4097(3) 0.8888(3) 0.067(4) Uani 1 1 d GU . .
H852 H 0.9269 0.3992 0.9031 0.080 Uiso 1 1 calc R . .
C853 C 0.8906(3) 0.4472(3) 0.8848(3) 0.067(4) Uani 1 1 d GU . .
H853 H 0.9197 0.4623 0.8963 0.080 Uiso 1 1 calc R . .
C854 C 0.8439(4) 0.4625(2) 0.8639(3) 0.072(4) Uani 1 1 d GU . .
C855 C 0.8014(3) 0.4404(3) 0.8470(3) 0.074(4) Uani 1 1 d GDU . .
C856 C 0.8057(3) 0.4029(3) 0.8511(3) 0.068(4) Uani 1 1 d GDU . .
C861 C 0.7531(5) 0.4553(4) 0.8254(5) 0.087(5) Uani 1 1 d DU . .
H861 H 0.7500 0.4808 0.8215 0.104 Uiso 1 1 calc R . .
C862 C 0.7106(5) 0.4328(4) 0.8098(5) 0.085(5) Uani 1 1 d DU . .
H862 H 0.6774 0.4430 0.7973 0.102 Uiso 1 1 calc R . .
C863 C 0.7165(5) 0.3960(4) 0.8126(5) 0.084(5) Uani 1 1 d DU . .
H863 H 0.6881 0.3808 0.8002 0.101 Uiso 1 1 calc R . .
C864 C 0.7626(5) 0.3805(4) 0.8330(5) 0.083(5) Uani 1 1 d DU . .
H864 H 0.7656 0.3548 0.8350 0.100 Uiso 1 1 calc R . .
N911 N 0.3521(4) 0.5201(2) 0.8895(3) 0.067(4) Uani 1 1 d GU . .
C912 C 0.3753(3) 0.5283(3) 0.9244(3) 0.066(4) Uani 1 1 d GU . .
C913 C 0.3443(5) 0.5332(3) 0.9453(2) 0.079(4) Uani 1 1 d GU . .
H913 H 0.3602 0.5388 0.9692 0.095 Uiso 1 1 calc R . .
C914 C 0.2901(4) 0.5299(3) 0.9313(3) 0.077(4) Uani 1 1 d GU . .
H914 H 0.2689 0.5332 0.9456 0.092 Uiso 1 1 calc R . .
C915 C 0.2668(3) 0.5217(3) 0.8964(3) 0.079(5) Uani 1 1 d GU . .
H915 H 0.2298 0.5195 0.8868 0.094 Uiso 1 1 calc R . .
C916 C 0.2978(4) 0.5168(3) 0.8755(2) 0.070(4) Uani 1 1 d GU . .
H916 H 0.2820 0.5112 0.8516 0.085 Uiso 1 1 calc R . .
N921 N 0.5087(4) 0.5391(3) 0.9298(3) 0.064(3) Uani 1 1 d GU . .
N922 N 0.4544(4) 0.5337(3) 0.9120(2) 0.062(3) Uani 1 1 d GU . .
C923 C 0.4284(3) 0.5317(3) 0.9370(3) 0.065(4) Uani 1 1 d GU . .
C924 C 0.4666(5) 0.5359(3) 0.9703(3) 0.074(4) Uani 1 1 d GU . .
H924 H 0.4602 0.5357 0.9918 0.089 Uiso 1 1 calc R . .
C925 C 0.5163(4) 0.5404(3) 0.9658(3) 0.075(4) Uani 1 1 d GU . .
H925 H 0.5489 0.5438 0.9838 0.089 Uiso 1 1 calc R . .
C926 C 0.5475(6) 0.5429(4) 0.9114(5) 0.066(4) Uani 1 1 d U . .
H92A H 0.5441 0.5674 0.9009 0.079 Uiso 1 1 calc R . .
H92B H 0.5398 0.5248 0.8925 0.079 Uiso 1 1 calc R . .
N931 N 0.8663(3) 0.5989(2) 0.9434(3) 0.063(4) Uani 1 1 d GU . .
C932 C 0.8655(4) 0.6182(3) 0.9725(3) 0.061(4) Uani 1 1 d GU . .
C933 C 0.8900(4) 0.6519(3) 0.9797(3) 0.073(4) Uani 1 1 d GU . .
H933 H 0.8896 0.6651 0.9996 0.087 Uiso 1 1 calc R . .
C934 C 0.9152(4) 0.6663(2) 0.9579(3) 0.078(5) Uani 1 1 d GU . .
H934 H 0.9320 0.6893 0.9629 0.093 Uiso 1 1 calc R . .
C935 C 0.9159(4) 0.6469(3) 0.9289(3) 0.076(5) Uani 1 1 d GU . .
H935 H 0.9332 0.6568 0.9140 0.092 Uiso 1 1 calc R . .
C936 C 0.8914(4) 0.6133(3) 0.9216(2) 0.065(4) Uani 1 1 d GU . .
H936 H 0.8919 0.6000 0.9017 0.078 Uiso 1 1 calc R . .
N941 N 0.7936(4) 0.5582(2) 1.0076(3) 0.072(4) Uani 1 1 d GU . .
N942 N 0.8158(4) 0.5697(3) 0.9823(2) 0.075(4) Uani 1 1 d GU . .
C943 C 0.8401(4) 0.6040(3) 0.9926(3) 0.070(4) Uani 1 1 d GU . .
C944 C 0.8328(5) 0.6137(3) 1.0244(3) 0.078(4) Uani 1 1 d GU . .
H944 H 0.8451 0.6353 1.0372 0.094 Uiso 1 1 calc R . .
C945 C 0.8041(5) 0.5854(3) 1.0336(3) 0.075(4) Uani 1 1 d GU . .
H945 H 0.7937 0.5848 1.0537 0.090 Uiso 1 1 calc R . .
C946 C 0.7648(6) 0.5266(4) 1.0030(4) 0.072(4) Uani 1 1 d U . .
H94A H 0.7630 0.5187 1.0258 0.086 Uiso 1 1 calc R . .
H94B H 0.7837 0.5074 0.9948 0.086 Uiso 1 1 calc R . .
C951 C 0.6027(3) 0.5377(3) 0.9352(3) 0.059(4) Uani 1 1 d GU . .
C952 C 0.6355(4) 0.5679(2) 0.9441(3) 0.061(4) Uani 1 1 d GU . .
H952 H 0.6223 0.5913 0.9359 0.073 Uiso 1 1 calc R . .
C953 C 0.6876(4) 0.5637(2) 0.9647(3) 0.059(4) Uani 1 1 d GU . .
H953 H 0.7100 0.5843 0.9708 0.070 Uiso 1 1 calc R . .
C954 C 0.7069(3) 0.5294(3) 0.9766(3) 0.062(4) Uani 1 1 d GU . .
C955 C 0.6741(4) 0.4993(2) 0.9678(3) 0.062(4) Uani 1 1 d GDU . .
C956 C 0.6220(4) 0.5034(2) 0.9471(3) 0.068(4) Uani 1 1 d GDU . .
C961 C 0.5902(5) 0.4722(4) 0.9394(4) 0.075(5) Uani 1 1 d DU . .
H961 H 0.5542 0.4742 0.9260 0.090 Uiso 1 1 calc R . .
C962 C 0.6114(7) 0.4385(4) 0.9514(5) 0.086(5) Uani 1 1 d DU . .
H962 H 0.5891 0.4178 0.9468 0.103 Uiso 1 1 calc R . .
C963 C 0.6643(6) 0.4342(4) 0.9700(5) 0.087(5) Uani 1 1 d DU . .
H963 H 0.6788 0.4107 0.9763 0.104 Uiso 1 1 calc R . .
C964 C 0.6955(5) 0.4646(4) 0.9790(5) 0.080(5) Uani 1 1 d DU . .
H964 H 0.7314 0.4623 0.9928 0.096 Uiso 1 1 calc R . .
N11A N 1.0781(4) 0.5227(4) 0.6318(3) 0.097(4) Uani 1 1 d GU . .
C12A C 1.0841(4) 0.5591(3) 0.6249(3) 0.095(4) Uani 1 1 d GU . .
C13A C 1.1175(5) 0.5690(3) 0.6068(4) 0.102(5) Uani 1 1 d GU . .
H13A H 1.1216 0.5939 0.6020 0.122 Uiso 1 1 calc R . .
C14A C 1.1451(4) 0.5425(4) 0.5956(3) 0.098(5) Uani 1 1 d GU . .
H14C H 1.1679 0.5493 0.5833 0.118 Uiso 1 1 calc R . .
C15A C 1.1391(5) 0.5061(4) 0.6026(3) 0.107(5) Uani 1 1 d GU . .
H15A H 1.1579 0.4879 0.5950 0.128 Uiso 1 1 calc R . .
C16A C 1.1056(5) 0.4961(3) 0.6207(3) 0.103(5) Uani 1 1 d GU . .
H16A H 1.1016 0.4713 0.6254 0.123 Uiso 1 1 calc R . .
N21A N 0.9917(4) 0.5988(3) 0.6601(3) 0.089(4) Uani 1 1 d GU . .
N22A N 1.0191(5) 0.5687(2) 0.6526(3) 0.087(4) Uani 1 1 d GU . .
C23A C 1.0534(5) 0.5820(4) 0.6354(4) 0.089(4) Uani 1 1 d GU . .
C24A C 1.0472(5) 0.6203(4) 0.6323(4) 0.099(5) Uani 1 1 d GU . .
H24C H 1.0654 0.6362 0.6218 0.119 Uiso 1 1 calc R . .
C25A C 1.0091(5) 0.6307(3) 0.6476(4) 0.091(5) Uani 1 1 d GU . .
H25A H 0.9972 0.6547 0.6491 0.109 Uiso 1 1 calc R . .
C26A C 0.9501(7) 0.5945(5) 0.6738(5) 0.093(4) Uani 1 1 d U . .
H26A H 0.9590 0.5751 0.6916 0.112 Uiso 1 1 calc R . .
H26B H 0.9177 0.5872 0.6551 0.112 Uiso 1 1 calc R . .
N31A N 0.6902(5) 0.7271(3) 0.6978(3) 0.097(4) Uani 1 1 d GU . .
C32A C 0.7048(4) 0.7500(3) 0.6755(4) 0.102(5) Uani 1 1 d GU . .
C33A C 0.6665(6) 0.7674(3) 0.6487(3) 0.113(6) Uani 1 1 d GU . .
H33A H 0.6765 0.7831 0.6335 0.136 Uiso 1 1 calc R . .
C34A C 0.6137(5) 0.7618(3) 0.6441(3) 0.111(6) Uani 1 1 d GU . .
H34C H 0.5876 0.7737 0.6258 0.134 Uiso 1 1 calc R . .
C35A C 0.5992(4) 0.7388(4) 0.6664(4) 0.106(5) Uani 1 1 d GU . .
H35A H 0.5631 0.7350 0.6633 0.128 Uiso 1 1 calc R . .
C36A C 0.6374(5) 0.7215(3) 0.6932(3) 0.103(5) Uani 1 1 d GU . .
H36A H 0.6275 0.7058 0.7085 0.124 Uiso 1 1 calc R . .
N41A N 0.8443(5) 0.7403(3) 0.7115(3) 0.108(4) Uani 1 1 d GU . .
N42A N 0.7917(6) 0.7309(3) 0.7078(4) 0.104(4) Uani 1 1 d GU . .
C43A C 0.7579(4) 0.7528(4) 0.6811(4) 0.108(5) Uani 1 1 d GU . .
C44A C 0.7896(6) 0.7757(3) 0.6683(3) 0.113(5) Uani 1 1 d GU . .
H44C H 0.7773 0.7932 0.6503 0.135 Uiso 1 1 calc R . .
C45A C 0.8430(5) 0.7680(3) 0.6871(4) 0.115(5) Uani 1 1 d GU . .
H45A H 0.8727 0.7794 0.6838 0.139 Uiso 1 1 calc R . .
C46A C 0.8889(8) 0.7227(5) 0.7329(6) 0.106(5) Uani 1 1 d U . .
H46A H 0.8815 0.7139 0.7537 0.127 Uiso 1 1 calc R . .
H46B H 0.9176 0.7408 0.7408 0.127 Uiso 1 1 calc R . .
C51A C 0.9407(5) 0.6300(3) 0.6898(4) 0.101(5) Uani 1 1 d GU . .
C52A C 0.8945(5) 0.6475(4) 0.6710(3) 0.102(5) Uani 1 1 d GU . .
H52C H 0.8742 0.6386 0.6489 0.123 Uiso 1 1 calc R . .
C53A C 0.8782(4) 0.6782(3) 0.6845(4) 0.102(5) Uani 1 1 d GU . .
H53A H 0.8466 0.6902 0.6716 0.122 Uiso 1 1 calc R . .
C54A C 0.9080(5) 0.6913(3) 0.7169(4) 0.100(5) Uani 1 1 d GU . .
C55A C 0.9542(5) 0.6737(4) 0.7358(3) 0.098(5) Uani 1 1 d GDU . .
C56A C 0.9706(4) 0.6431(4) 0.7222(4) 0.099(5) Uani 1 1 d GDU . .
C61A C 0.9838(7) 0.6859(4) 0.7689(4) 0.101(5) Uani 1 1 d DU . .
H61A H 0.9721 0.7063 0.7785 0.122 Uiso 1 1 calc R . .
C62A C 1.0293(7) 0.6689(5) 0.7877(5) 0.106(5) Uani 1 1 d DU . .
H62C H 1.0484 0.6768 0.8105 0.127 Uiso 1 1 calc R . .
C63A C 1.0473(7) 0.6397(5) 0.7729(5) 0.108(5) Uani 1 1 d DU . .
H63A H 1.0800 0.6288 0.7854 0.130 Uiso 1 1 calc R . .
C64A C 1.0192(6) 0.6261(4) 0.7407(5) 0.097(5) Uani 1 1 d DU . .
H64C H 1.0319 0.6061 0.7310 0.117 Uiso 1 1 calc R . .
N11B N 0.8155(4) 0.4916(2) 0.9451(3) 0.069(4) Uani 1 1 d GU . .
C12B C 0.7703(4) 0.4819(2) 0.9184(3) 0.064(4) Uani 1 1 d GU . .
C13B C 0.7564(3) 0.4456(3) 0.9125(3) 0.060(4) Uani 1 1 d GU . .
H13B H 0.7255 0.4389 0.8942 0.072 Uiso 1 1 calc R . .
C14B C 0.7876(4) 0.4189(2) 0.9334(3) 0.075(5) Uani 1 1 d GU . .
H14D H 0.7781 0.3940 0.9294 0.090 Uiso 1 1 calc R . .
C15B C 0.8328(4) 0.4286(2) 0.9601(3) 0.072(4) Uani 1 1 d GU . .
H15B H 0.8542 0.4103 0.9744 0.087 Uiso 1 1 calc R . .
C16B C 0.8467(3) 0.4649(3) 0.9659(2) 0.066(4) Uani 1 1 d GU . .
H16B H 0.8776 0.4716 0.9842 0.079 Uiso 1 1 calc R . .
N21B N 0.7290(4) 0.5719(2) 0.8899(3) 0.069(3) Uani 1 1 d GU . .
N22B N 0.7662(3) 0.5456(3) 0.9085(3) 0.066(4) Uani 1 1 d GU . .
C23B C 0.7432(4) 0.5107(2) 0.9000(3) 0.065(4) Uani 1 1 d GU . .
C24B C 0.6918(4) 0.5153(3) 0.8762(3) 0.070(4) Uani 1 1 d GU . .
H24D H 0.6675 0.4965 0.8661 0.084 Uiso 1 1 calc R . .
C25B C 0.6830(3) 0.5532(3) 0.8699(3) 0.073(4) Uani 1 1 d GU . .
H25B H 0.6519 0.5640 0.8550 0.088 Uiso 1 1 calc R . .
C26B C 0.7372(6) 0.6077(4) 0.8950(5) 0.072(4) Uani 1 1 d U . .
H26C H 0.7557 0.6118 0.9200 0.086 Uiso 1 1 calc R . .
H26D H 0.7025 0.6198 0.8891 0.086 Uiso 1 1 calc R . .
N31B N 0.7410(5) 0.6591(3) 0.6911(3) 0.097(4) Uani 1 1 d GU . .
C32B C 0.7825(5) 0.6347(4) 0.6994(3) 0.103(5) Uani 1 1 d GU . .
C33B C 0.7867(5) 0.6098(3) 0.6749(4) 0.113(5) Uani 1 1 d GU . .
H33B H 0.8151 0.5931 0.6805 0.135 Uiso 1 1 calc R . .
C34B C 0.7493(6) 0.6093(3) 0.6420(4) 0.114(5) Uani 1 1 d GU . .
H34D H 0.7521 0.5923 0.6252 0.137 Uiso 1 1 calc R . .
C35B C 0.7077(5) 0.6338(4) 0.6337(3) 0.104(5) Uani 1 1 d GU . .
H35B H 0.6821 0.6335 0.6112 0.125 Uiso 1 1 calc R . .
C36B C 0.7036(4) 0.6587(3) 0.6582(4) 0.099(5) Uani 1 1 d GU . .
H36B H 0.6752 0.6754 0.6526 0.119 Uiso 1 1 calc R . .
N41B N 0.8520(5) 0.6592(3) 0.7856(3) 0.100(4) Uani 1 1 d GU . .
N42B N 0.8108(4) 0.6621(3) 0.7534(4) 0.097(4) Uani 1 1 d GU . .
C43B C 0.8193(5) 0.6353(4) 0.7308(3) 0.096(4) Uani 1 1 d GU . .
C44B C 0.8656(6) 0.6159(3) 0.7490(4) 0.105(5) Uani 1 1 d GU . .
H44D H 0.8804 0.5964 0.7401 0.125 Uiso 1 1 calc R . .
C45B C 0.8858(4) 0.6306(3) 0.7829(4) 0.104(5) Uani 1 1 d GU . .
H45B H 0.9165 0.6228 0.8007 0.124 Uiso 1 1 calc R . .
C46B C 0.8547(7) 0.6779(5) 0.8159(6) 0.091(5) Uani 1 1 d U . .
H46C H 0.8413 0.7029 0.8098 0.109 Uiso 1 1 calc R . .
H46D H 0.8919 0.6797 0.8308 0.109 Uiso 1 1 calc R . .
C51B C 0.7682(4) 0.6264(3) 0.8748(3) 0.077(4) Uani 1 1 d GU . .
C52B C 0.7764(4) 0.6081(2) 0.8473(3) 0.072(4) Uani 1 1 d GU . .
H52D H 0.7631 0.5842 0.8416 0.087 Uiso 1 1 calc R . .
C53B C 0.8040(4) 0.6247(3) 0.8280(3) 0.082(4) Uani 1 1 d GU . .
H53B H 0.8096 0.6122 0.8092 0.099 Uiso 1 1 calc R . .
C54B C 0.8235(4) 0.6597(3) 0.8363(3) 0.084(4) Uani 1 1 d GU . .
C55B C 0.8154(4) 0.6781(2) 0.8638(3) 0.086(4) Uani 1 1 d GDU . .
C56B C 0.7877(5) 0.6614(3) 0.8831(3) 0.077(4) Uani 1 1 d GDU . .
C61B C 0.8361(6) 0.7132(4) 0.8728(5) 0.093(5) Uani 1 1 d DU . .
H61B H 0.8539 0.7251 0.8593 0.112 Uiso 1 1 calc R . .
C62B C 0.8301(7) 0.7300(4) 0.9016(5) 0.091(5) Uani 1 1 d DU . .
H62D H 0.8463 0.7529 0.9087 0.110 Uiso 1 1 calc R . .
C63B C 0.8011(6) 0.7144(4) 0.9200(5) 0.086(5) Uani 1 1 d DU . .
H63B H 0.7956 0.7272 0.9387 0.103 Uiso 1 1 calc R . .
C64B C 0.7803(6) 0.6804(4) 0.9112(4) 0.084(5) Uani 1 1 d DU . .
H64D H 0.7607 0.6695 0.9241 0.100 Uiso 1 1 calc R . .
N11C N 0.7539(5) 0.7345(3) 0.7699(3) 0.096(4) Uani 1 1 d GU . .
C12C C 0.7240(4) 0.7262(3) 0.7908(4) 0.099(4) Uani 1 1 d GU . .
C13C C 0.7213(5) 0.7506(4) 0.8162(3) 0.101(5) Uani 1 1 d GU . .
H13C H 0.7009 0.7449 0.8305 0.121 Uiso 1 1 calc R . .
C14C C 0.7486(5) 0.7832(3) 0.8206(3) 0.096(5) Uani 1 1 d GU . .
H14E H 0.7467 0.7999 0.8379 0.115 Uiso 1 1 calc R . .
C15C C 0.7784(4) 0.7916(3) 0.7996(4) 0.094(5) Uani 1 1 d GU . .
H15C H 0.7970 0.8139 0.8025 0.113 Uiso 1 1 calc R . .
C16C C 0.7811(4) 0.7672(4) 0.7742(3) 0.096(5) Uani 1 1 d GU . .
H16C H 0.8015 0.7729 0.7599 0.115 Uiso 1 1 calc R . .
N21C N 0.6806(5) 0.6390(3) 0.7607(3) 0.104(4) Uani 1 1 d GU . .
N22C N 0.7050(4) 0.6729(4) 0.7595(3) 0.106(4) Uani 1 1 d GU . .
C23C C 0.6992(5) 0.6952(3) 0.7864(4) 0.100(5) Uani 1 1 d GU . .
C24C C 0.6713(5) 0.6750(4) 0.8043(3) 0.102(5) Uani 1 1 d GU . .
H24E H 0.6620 0.6833 0.8235 0.122 Uiso 1 1 calc R . .
C25C C 0.6598(5) 0.6403(4) 0.7884(4) 0.103(5) Uani 1 1 d GU . .
H25C H 0.6414 0.6213 0.7952 0.123 Uiso 1 1 calc R . .
C26C C 0.6787(8) 0.6112(5) 0.7384(6) 0.099(5) Uani 1 1 d U . .
H26E H 0.6742 0.5881 0.7495 0.119 Uiso 1 1 calc R . .
H26F H 0.7127 0.6100 0.7340 0.119 Uiso 1 1 calc R . .
N31C N 0.3303(6) 0.6625(3) 0.6052(3) 0.124(5) Uani 1 1 d GU . .
C32C C 0.3523(5) 0.6931(5) 0.5956(4) 0.129(5) Uani 1 1 d GU . .
C33C C 0.3222(7) 0.7242(3) 0.5845(4) 0.140(6) Uani 1 1 d GU . .
H33C H 0.3373 0.7451 0.5779 0.168 Uiso 1 1 calc R . .
C34C C 0.2700(7) 0.7247(4) 0.5831(4) 0.147(7) Uani 1 1 d GU . .
H34E H 0.2494 0.7459 0.5755 0.177 Uiso 1 1 calc R . .
C35C C 0.2479(5) 0.6941(5) 0.5927(4) 0.149(6) Uani 1 1 d GU . .
H35C H 0.2123 0.6944 0.5917 0.179 Uiso 1 1 calc R . .
C36C C 0.2781(7) 0.6630(4) 0.6038(4) 0.139(6) Uani 1 1 d GU . .
H36C H 0.2630 0.6420 0.6104 0.167 Uiso 1 1 calc R . .
N41C N 0.4778(5) 0.6609(4) 0.6028(3) 0.115(4) Uani 1 1 d GU . .
N42C N 0.4272(6) 0.6572(3) 0.6061(3) 0.114(5) Uani 1 1 d GU . .
C43C C 0.4015(5) 0.6914(5) 0.5984(4) 0.123(5) Uani 1 1 d GU . .
C44C C 0.4362(7) 0.7162(3) 0.5903(4) 0.125(6) Uani 1 1 d GU . .
H44E H 0.4292 0.7410 0.5841 0.150 Uiso 1 1 calc R . .
C45C C 0.4833(6) 0.6973(4) 0.5930(4) 0.121(6) Uani 1 1 d GU . .
H45C H 0.5133 0.7073 0.5890 0.146 Uiso 1 1 calc R . .
C46C C 0.5163(8) 0.6310(6) 0.6063(5) 0.110(5) Uani 1 1 d U . .
H46E H 0.5361 0.6360 0.5902 0.132 Uiso 1 1 calc R . .
H46F H 0.4966 0.6081 0.5986 0.132 Uiso 1 1 calc R . .
C51C C 0.6361(7) 0.6147(5) 0.7050(4) 0.093(4) Uani 1 1 d DU . .
C52C C 0.5950(7) 0.6393(4) 0.7020(5) 0.093(5) Uani 1 1 d DU . .
H52E H 0.5936 0.6517 0.7221 0.111 Uiso 1 1 calc R . .
C53C C 0.5562(7) 0.6457(5) 0.6702(5) 0.091(5) Uani 1 1 d DU . .
H53C H 0.5307 0.6642 0.6681 0.109 Uiso 1 1 calc R . .
C54C C 0.5552(6) 0.6251(5) 0.6419(5) 0.099(5) Uani 1 1 d DU . .
C55C C 0.6332(6) 0.5939(4) 0.6756(4) 0.106(5) Uani 1 1 d GDU . .
C56C C 0.5947(5) 0.6000(3) 0.6438(5) 0.106(5) Uani 1 1 d GDU . .
C61C C 0.5937(5) 0.5791(4) 0.6152(3) 0.125(6) Uani 1 1 d GU . .
H61C H 0.5674 0.5832 0.5935 0.149 Uiso 1 1 calc R . .
C62C C 0.6312(7) 0.5522(4) 0.6185(4) 0.138(6) Uani 1 1 d GU . .
H62E H 0.6305 0.5379 0.5990 0.166 Uiso 1 1 calc R . .
C63C C 0.6697(5) 0.5461(3) 0.6503(5) 0.132(6) Uani 1 1 d GU . .
H63C H 0.6953 0.5277 0.6525 0.158 Uiso 1 1 calc R . .
C64C C 0.6707(5) 0.5670(4) 0.6789(3) 0.119(5) Uani 1 1 d GU . .
H64E H 0.6970 0.5629 0.7006 0.143 Uiso 1 1 calc R . .
B11 B 0.8899(7) 0.5345(4) 0.7860(5) 0.101(7) Uiso 1 1 d DU . .
F12 F 0.8955(4) 0.4986(3) 0.7971(3) 0.124(4) Uiso 1 1 d DU . .
F13 F 0.8587(4) 0.5524(2) 0.8006(3) 0.101(3) Uiso 1 1 d DU . .
F14 F 0.8688(4) 0.5347(3) 0.7501(3) 0.110(4) Uiso 1 1 d DU . .
F15 F 0.9383(4) 0.5504(3) 0.7942(3) 0.123(4) Uiso 1 1 d DU . .
B21 B 0.6305(6) 0.5235(4) 0.7696(4) 0.086(7) Uiso 1 1 d DU . .
F22 F 0.6025(3) 0.5539(2) 0.7745(2) 0.088(3) Uiso 1 1 d DU . .
F23 F 0.6130(4) 0.4932(3) 0.7830(3) 0.115(4) Uiso 1 1 d DU . .
F24 F 0.6227(4) 0.5183(3) 0.7351(3) 0.126(4) Uiso 1 1 d DU . .
F25 F 0.6834(3) 0.5284(2) 0.7872(3) 0.100(3) Uiso 1 1 d DU . .
B31 B 0.1767(6) 0.3415(4) 0.8967(4) 0.093(7) Uiso 1 1 d DU . .
F32 F 0.1472(4) 0.3336(3) 0.8621(3) 0.109(4) Uiso 1 1 d DU . .
F33 F 0.2225(4) 0.3210(3) 0.9049(3) 0.136(4) Uiso 1 1 d DU . .
F34 F 0.1895(4) 0.3776(3) 0.8981(3) 0.127(4) Uiso 1 1 d DU . .
F35 F 0.1473(4) 0.3311(3) 0.9170(3) 0.118(4) Uiso 1 1 d DU . .
B41 B 0.1788(7) 0.6142(5) 0.7051(5) 0.144(9) Uiso 1 1 d DU . .
F42 F 0.1814(4) 0.5814(3) 0.6909(3) 0.135(4) Uiso 1 1 d DU . .
F43 F 0.1331(4) 0.6177(3) 0.7123(3) 0.129(4) Uiso 1 1 d DU . .
F44 F 0.1810(5) 0.6418(3) 0.6829(4) 0.166(5) Uiso 1 1 d DU . .
F45 F 0.2212(4) 0.6189(3) 0.7342(3) 0.128(4) Uiso 1 1 d DU . .
B51 B 0.4937(8) 0.5898(5) 0.5178(5) 0.183(11) Uiso 1 1 d DU . .
F52 F 0.4536(5) 0.5874(3) 0.4859(3) 0.167(5) Uiso 1 1 d DU . .
F53 F 0.4812(5) 0.5697(3) 0.5430(3) 0.159(5) Uiso 1 1 d DU . .
F54 F 0.5021(5) 0.6263(3) 0.5282(4) 0.172(6) Uiso 1 1 d DU . .
F55 F 0.5406(5) 0.5775(5) 0.5150(4) 0.206(7) Uiso 1 1 d DU . .
B61 B 0.6802(8) 0.3003(6) 0.7770(5) 0.190(11) Uiso 1 1 d DU . .
F62 F 0.6383(5) 0.3181(4) 0.7813(4) 0.188(6) Uiso 1 1 d DU . .
F63 F 0.7005(5) 0.3187(4) 0.7560(4) 0.167(5) Uiso 1 1 d DU . .
F64 F 0.6623(6) 0.2668(4) 0.7609(5) 0.207(7) Uiso 1 1 d DU . .
F65 F 0.7183(7) 0.2965(6) 0.8094(4) 0.272(9) Uiso 1 1 d DU . .
B71 B 0.1374(8) 0.5255(5) 0.9336(6) 0.191(11) Uiso 1 1 d DU . .
F72 F 0.0950(6) 0.5375(4) 0.9415(4) 0.217(7) Uiso 1 1 d DU . .
F73 F 0.1411(5) 0.4894(3) 0.9315(3) 0.143(5) Uiso 1 1 d DU . .
F74 F 0.1430(7) 0.5434(4) 0.9054(5) 0.217(7) Uiso 1 1 d DU . .
F75 F 0.1822(5) 0.5419(4) 0.9547(4) 0.177(6) Uiso 1 1 d DU . .
B81 B 0.5805(7) 0.6357(5) 0.8497(5) 0.127(9) Uiso 1 1 d DU . .
F82 F 0.5514(4) 0.6608(3) 0.8278(3) 0.129(4) Uiso 1 1 d DU . .
F83 F 0.6265(3) 0.6521(2) 0.8702(2) 0.093(3) Uiso 1 1 d DU . .
F84 F 0.5533(5) 0.6232(3) 0.8708(3) 0.152(5) Uiso 1 1 d DU . .
F85 F 0.5917(5) 0.6076(3) 0.8318(3) 0.149(5) Uiso 1 1 d DU . .
B91 B 0.9432(8) 0.7726(6) 0.8222(6) 0.228(13) Uiso 1 1 d DU . .
F92 F 0.9566(5) 0.8068(4) 0.8349(4) 0.168(5) Uiso 1 1 d DU . .
F93 F 0.9055(7) 0.7764(5) 0.7900(5) 0.290(10) Uiso 1 1 d DU . .
F94 F 0.9193(7) 0.7557(4) 0.8424(5) 0.238(8) Uiso 1 1 d DU . .
F95 F 0.9866(4) 0.7576(3) 0.8176(3) 0.128(4) Uiso 1 1 d DU . .
B101 B 0.7069(8) 0.4899(6) 0.5743(5) 0.206(12) Uiso 1 1 d DU . .
F102 F 0.7320(5) 0.4896(4) 0.6093(3) 0.173(6) Uiso 1 1 d DU . .
F103 F 0.6789(6) 0.5211(4) 0.5643(4) 0.204(7) Uiso 1 1 d DU . .
F104 F 0.6744(6) 0.4607(4) 0.5656(4) 0.191(6) Uiso 1 1 d DU . .
F105 F 0.7442(5) 0.4890(3) 0.5584(3) 0.139(4) Uiso 1 1 d DU . .
B111 B 0.2029(8) 0.4544(6) 0.5445(5) 0.210(12) Uiso 1 1 d DU . .
F112 F 0.1498(5) 0.4603(4) 0.5340(4) 0.201(7) Uiso 1 1 d DU . .
F113 F 0.2264(7) 0.4798(5) 0.5312(4) 0.249(8) Uiso 1 1 d DU . .
F114 F 0.2216(5) 0.4554(4) 0.5796(3) 0.150(5) Uiso 1 1 d DU . .
F115 F 0.2119(6) 0.4214(4) 0.5321(5) 0.220(7) Uiso 1 1 d DU . .
B121 B 0.5608(7) 0.3110(5) 0.9335(6) 0.178(11) Uiso 1 1 d DU . .
F122 F 0.5547(6) 0.2925(4) 0.9608(4) 0.211(7) Uiso 1 1 d DU . .
F123 F 0.5681(6) 0.3467(4) 0.9419(4) 0.217(7) Uiso 1 1 d DU . .
F124 F 0.5150(6) 0.3062(4) 0.9071(4) 0.185(6) Uiso 1 1 d DU . .
F125 F 0.6047(6) 0.2996(4) 0.9271(4) 0.192(6) Uiso 1 1 d DU . .
C11S C 0.3164(9) 0.3832(6) 0.9562(7) 0.151(9) Uiso 1 1 d DU . .
H11A H 0.3026 0.3797 0.9753 0.226 Uiso 1 1 calc R . .
H11B H 0.3390 0.3626 0.9552 0.226 Uiso 1 1 calc R . .
H11C H 0.2872 0.3847 0.9343 0.226 Uiso 1 1 calc R . .
C12S C 0.3466(9) 0.4164(6) 0.9615(7) 0.136(8) Uiso 1 1 d DU . .
N13S N 0.3734(7) 0.4419(5) 0.9662(5) 0.125(6) Uiso 1 1 d DU . .
C21S C 0.4077(10) 0.7843(7) 0.6543(7) 0.180(11) Uiso 1 1 d DU . .
H21A H 0.4166 0.8097 0.6605 0.271 Uiso 1 1 calc R . .
H21B H 0.3777 0.7772 0.6614 0.271 Uiso 1 1 calc R . .
H21C H 0.3985 0.7813 0.6292 0.271 Uiso 1 1 calc R . .
C22S C 0.4524(9) 0.7613(6) 0.6718(6) 0.125(8) Uiso 1 1 d DU . .
N23S N 0.4888(9) 0.7443(6) 0.6822(6) 0.170(8) Uiso 1 1 d DU . .
C31S C 0.6613(13) 0.3685(9) 0.8920(8) 0.242(15) Uiso 1 1 d DU . .
H31A H 0.6813 0.3506 0.8838 0.362 Uiso 1 1 calc R . .
H31B H 0.6425 0.3562 0.9057 0.362 Uiso 1 1 calc R . .
H31C H 0.6853 0.3866 0.9064 0.362 Uiso 1 1 calc R . .
C32S C 0.6238(10) 0.3864(7) 0.8625(7) 0.140(9) Uiso 1 1 d DU . .
N33S N 0.6002(8) 0.3981(5) 0.8365(6) 0.140(7) Uiso 1 1 d DU . .
C41S C 0.2242(14) 0.6235(10) 0.8913(9) 0.258(16) Uiso 1 1 d DU . .
H41A H 0.2071 0.6119 0.9064 0.387 Uiso 1 1 calc R . .
H41B H 0.2258 0.6498 0.8951 0.387 Uiso 1 1 calc R . .
H41C H 0.2599 0.6138 0.8967 0.387 Uiso 1 1 calc R . .
C42S C 0.1940(17) 0.6157(11) 0.8548(10) 0.253(15) Uiso 1 1 d DU . .
N43S N 0.1733(13) 0.5990(9) 0.8297(9) 0.248(13) Uiso 1 1 d DU . .
C51S C 0.7589(12) 0.7086(8) 0.0119(8) 0.206(13) Uiso 1 1 d DU . .
H51A H 0.7971 0.7057 0.0192 0.309 Uiso 1 1 calc R . .
H51B H 0.7471 0.7069 0.0321 0.309 Uiso 1 1 calc R . .
H51C H 0.7492 0.7324 0.0009 0.309 Uiso 1 1 calc R . .
C52S C 0.7340(10) 0.6801(7) -0.0128(7) 0.142(9) Uiso 1 1 d DU . .
N53S N 0.7136(9) 0.6582(6) -0.0322(6) 0.157(8) Uiso 1 1 d DU . .
C61S C 0.7164(11) 0.7378(8) 0.5765(8) 0.189(11) Uiso 1 1 d DU . .
H61D H 0.7306 0.7617 0.5737 0.283 Uiso 1 1 calc R . .
H61E H 0.7014 0.7389 0.5952 0.283 Uiso 1 1 calc R . .
H61F H 0.6891 0.7309 0.5549 0.283 Uiso 1 1 calc R . .
C62S C 0.7582(12) 0.7111(8) 0.5848(9) 0.188(11) Uiso 1 1 d DU . .
N63S N 0.7907(13) 0.6915(9) 0.5823(10) 0.278(14) Uiso 1 1 d DU . .
C71S C 0.7568(8) 0.5020(6) 0.7479(6) 0.118(7) Uiso 1 1 d DU . .
H71A H 0.7655 0.4920 0.7714 0.178 Uiso 1 1 calc R . .
H71B H 0.7186 0.5036 0.7374 0.178 Uiso 1 1 calc R . .
H71C H 0.7723 0.5262 0.7491 0.178 Uiso 1 1 calc R . .
C72S C 0.7772(8) 0.4788(6) 0.7276(6) 0.111(7) Uiso 1 1 d DU . .
N73S N 0.7926(8) 0.4550(5) 0.7172(5) 0.138(7) Uiso 1 1 d DU . .
C81S C 0.2594(11) 0.3668(7) 0.8489(7) 0.176(11) Uiso 1 1 d DU . .
H81A H 0.2880 0.3537 0.8659 0.264 Uiso 1 1 calc R . .
H81B H 0.2585 0.3601 0.8255 0.264 Uiso 1 1 calc R . .
H81C H 0.2260 0.3603 0.8519 0.264 Uiso 1 1 calc R . .
C82S C 0.2680(11) 0.4058(7) 0.8537(8) 0.162(10) Uiso 1 1 d DU . .
N83S N 0.2725(9) 0.4367(7) 0.8550(6) 0.173(9) Uiso 1 1 d DU . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N222 Ni1 N711 171.6(5) . . ?
N222 Ni1 N111 100.6(5) . . ?
N711 Ni1 N111 86.6(5) . . ?
N222 Ni1 N211 76.8(5) . . ?
N711 Ni1 N211 96.1(5) . . ?
N111 Ni1 N211 176.6(6) . . ?
N222 Ni1 N122 93.2(4) . . ?
N711 Ni1 N122 92.4(5) . . ?
N111 Ni1 N122 78.4(6) . . ?
N211 Ni1 N122 99.5(5) . . ?
N222 Ni1 N722 97.8(5) . . ?
N711 Ni1 N722 77.4(5) . . ?
N111 Ni1 N722 93.4(5) . . ?
N211 Ni1 N722 89.1(4) . . ?
N122 Ni1 N722 167.4(5) . . ?
N131 Ni2 N142 78.6(4) . . ?
N131 Ni2 N822 89.9(4) . . ?
N142 Ni2 N822 98.3(5) . . ?
N131 Ni2 N311 175.0(6) . . ?
N142 Ni2 N311 99.9(5) . . ?
N822 Ni2 N311 95.1(6) . . ?
N131 Ni2 N811 94.1(4) . . ?
N142 Ni2 N811 171.5(5) . . ?
N822 Ni2 N811 77.1(5) . . ?
N311 Ni2 N811 87.7(5) . . ?
N131 Ni2 N322 98.2(5) . . ?
N142 Ni2 N322 92.7(5) . . ?
N822 Ni2 N322 167.5(5) . . ?
N311 Ni2 N322 77.1(6) . . ?
N811 Ni2 N322 92.6(6) . . ?
N11A Ni3 N231 91.1(4) . . ?
N11A Ni3 N242 93.5(5) . . ?
N231 Ni3 N242 78.1(5) . . ?
N11A Ni3 N22A 78.2(5) . . ?
N231 Ni3 N22A 93.5(5) . . ?
N242 Ni3 N22A 168.2(5) . . ?
N11A Ni3 N331 91.3(6) . . ?
N231 Ni3 N331 177.3(6) . . ?
N242 Ni3 N331 100.5(6) . . ?
N22A Ni3 N331 88.3(6) . . ?
N11A Ni3 N342 167.7(5) . . ?
N231 Ni3 N342 100.5(5) . . ?
N242 Ni3 N342 92.8(5) . . ?
N22A Ni3 N342 96.9(5) . . ?
N331 Ni3 N342 77.2(7) . . ?
N411 Ni4 N742 89.5(4) . . ?
N411 Ni4 N731 93.7(5) . . ?
N742 Ni4 N731 78.2(4) . . ?
N411 Ni4 N422 77.8(5) . . ?
N742 Ni4 N422 97.3(4) . . ?
N731 Ni4 N422 170.6(5) . . ?
N411 Ni4 N522 100.7(5) . . ?
N742 Ni4 N522 166.7(5) . . ?
N731 Ni4 N522 92.5(4) . . ?
N422 Ni4 N522 93.2(4) . . ?
N411 Ni4 N511 178.4(5) . . ?
N742 Ni4 N511 92.0(4) . . ?
N731 Ni4 N511 87.0(4) . . ?
N422 Ni4 N511 101.5(5) . . ?
N522 Ni4 N511 77.9(5) . . ?
N622 Ni5 N442 92.5(4) . . ?
N622 Ni5 N611 78.1(4) . . ?
N442 Ni5 N611 101.2(4) . . ?
N622 Ni5 N431 104.2(4) . . ?
N442 Ni5 N431 77.4(5) . . ?
N611 Ni5 N431 177.4(4) . . ?
N622 Ni5 N911 171.5(4) . . ?
N442 Ni5 N911 92.7(4) . . ?
N611 Ni5 N911 94.3(4) . . ?
N431 Ni5 N911 83.6(4) . . ?
N622 Ni5 N922 98.2(4) . . ?
N442 Ni5 N922 167.6(4) . . ?
N611 Ni5 N922 87.3(4) . . ?
N431 Ni5 N922 93.7(4) . . ?
N911 Ni5 N922 77.5(4) . . ?
N42C Ni6 N631 92.5(6) . . ?
N42C Ni6 N642 165.6(5) . . ?
N631 Ni6 N642 77.6(6) . . ?
N42C Ni6 N31C 77.7(7) . . ?
N631 Ni6 N31C 91.8(5) . . ?
N642 Ni6 N31C 92.1(6) . . ?
N42C Ni6 N531 90.1(5) . . ?
N631 Ni6 N531 174.5(5) . . ?
N642 Ni6 N531 100.7(5) . . ?
N31C Ni6 N531 93.4(6) . . ?
N42C Ni6 N542 98.6(6) . . ?
N631 Ni6 N542 98.1(5) . . ?
N642 Ni6 N542 93.1(4) . . ?
N31C Ni6 N542 169.6(6) . . ?
N531 Ni6 N542 76.8(6) . . ?
N11B Ni7 N942 104.4(5) . . ?
N11B Ni7 N22B 77.2(4) . . ?
N942 Ni7 N22B 92.9(4) . . ?
N11B Ni7 N842 89.4(4) . . ?
N942 Ni7 N842 161.0(4) . . ?
N22B Ni7 N842 103.0(4) . . ?
N11B Ni7 N931 177.3(5) . . ?
N942 Ni7 N931 77.8(5) . . ?
N22B Ni7 N931 101.2(4) . . ?
N842 Ni7 N931 88.9(4) . . ?
N11B Ni7 N831 99.1(4) . . ?
N942 Ni7 N831 88.7(4) . . ?
N22B Ni7 N831 176.1(4) . . ?
N842 Ni7 N831 76.1(4) . . ?
N931 Ni7 N831 82.5(3) . . ?
N42B Ni8 N11C 105.1(6) . . ?
N42B Ni8 N31A 164.6(6) . . ?
N11C Ni8 N31A 89.0(5) . . ?
N42B Ni8 N22C 91.8(5) . . ?
N11C Ni8 N22C 76.9(6) . . ?
N31A Ni8 N22C 97.4(5) . . ?
N42B Ni8 N31B 78.3(6) . . ?
N11C Ni8 N31B 176.5(5) . . ?
N31A Ni8 N31B 87.7(5) . . ?
N22C Ni8 N31B 102.3(5) . . ?
N42B Ni8 N42A 95.3(5) . . ?
N11C Ni8 N42A 92.7(5) . . ?
N31A Ni8 N42A 77.6(6) . . ?
N22C Ni8 N42A 168.7(6) . . ?
N31B Ni8 N42A 87.8(5) . . ?
C112 N111 C116 120.0 . . ?
C112 N111 Ni1 113.8(8) . . ?
C116 N111 Ni1 124.3(8) . . ?
C123 C112 N111 115.2(13) . . ?
C123 C112 C113 124.7(13) . . ?
N111 C112 C113 120.0 . . ?
C114 C113 C112 120.0 . . ?
C114 C113 H113 120.0 . . ?
C112 C113 H113 120.0 . . ?
C115 C114 C113 120.0 . . ?
C115 C114 H114 120.0 . . ?
C113 C114 H114 120.0 . . ?
C114 C115 C116 120.0 . . ?
C114 C115 H115 120.0 . . ?
C116 C115 H115 120.0 . . ?
C115 C116 N111 120.0 . . ?
C115 C116 H116 120.0 . . ?
N111 C116 H116 120.0 . . ?
N122 N121 C125 108.0 . . ?
N122 N121 C126 117.6(12) . . ?
C125 N121 C126 133.8(12) . . ?
C123 N122 N121 108.0 . . ?
C123 N122 Ni1 108.9(8) . . ?
N121 N122 Ni1 142.0(8) . . ?
C112 C123 N122 120.5(13) . . ?
C112 C123 C124 130.5(13) . . ?
N122 C123 C124 108.0 . . ?
C125 C124 C123 108.0 . . ?
C125 C124 H124 126.0 . . ?
C123 C124 H124 126.0 . . ?
C124 C125 N121 108.0 . . ?
C124 C125 H125 126.0 . . ?
N121 C125 H125 126.0 . . ?
N121 C126 C151 115.0(14) . . ?
N121 C126 H12A 108.5 . . ?
C151 C126 H12A 108.5 . . ?
N121 C126 H12B 108.5 . . ?
C151 C126 H12B 108.5 . . ?
H12A C126 H12B 107.5 . . ?
C132 N131 C136 120.0 . . ?
C132 N131 Ni2 114.1(6) . . ?
C136 N131 Ni2 125.7(6) . . ?
C143 C132 N131 117.6(8) . . ?
C143 C132 C133 122.1(8) . . ?
N131 C132 C133 120.0 . . ?
C134 C133 C132 120.0 . . ?
C134 C133 H133 120.0 . . ?
C132 C133 H133 120.0 . . ?
C135 C134 C133 120.0 . . ?
C135 C134 H134 120.0 . . ?
C133 C134 H134 120.0 . . ?
C134 C135 C136 120.0 . . ?
C134 C135 H135 120.0 . . ?
C136 C135 H135 120.0 . . ?
C135 C136 N131 120.0 . . ?
C135 C136 H136 120.0 . . ?
N131 C136 H136 120.0 . . ?
C146 N141 N142 122.7(11) . . ?
C146 N141 C145 128.9(11) . . ?
N142 N141 C145 108.0 . . ?
C143 N142 N141 108.0 . . ?
C143 N142 Ni2 113.0(6) . . ?
N141 N142 Ni2 138.9(6) . . ?
C132 C143 N142 116.3(9) . . ?
C132 C143 C144 135.5(9) . . ?
N142 C143 C144 108.0 . . ?
C143 C144 C145 108.0 . . ?
C143 C144 H144 126.0 . . ?
C145 C144 H144 126.0 . . ?
C144 C145 N141 108.0 . . ?
C144 C145 H145 126.0 . . ?
N141 C145 H145 126.0 . . ?
N141 C146 C154 117.0(15) . . ?
N141 C146 H14A 108.0 . . ?
C154 C146 H14A 108.0 . . ?
N141 C146 H14B 108.0 . . ?
C154 C146 H14B 108.0 . . ?
H14A C146 H14B 107.3 . . ?
C152 C151 C156 120.0 . . ?
C152 C151 C126 123.0(12) . . ?
C156 C151 C126 116.9(12) . . ?
C153 C152 C151 120.0 . . ?
C153 C152 H152 120.0 . . ?
C151 C152 H152 120.0 . . ?
C152 C153 C154 120.0 . . ?
C152 C153 H153 120.0 . . ?
C154 C153 H153 120.0 . . ?
C155 C154 C153 120.0 . . ?
C155 C154 C146 121.5(11) . . ?
C153 C154 C146 118.5(12) . . ?
C156 C155 C154 120.0 . . ?
C156 C155 C161 118.9(11) . . ?
C154 C155 C161 121.0(11) . . ?
C155 C156 C151 120.0 . . ?
C155 C156 C164 120.9(12) . . ?
C151 C156 C164 118.9(11) . . ?
C162 C161 C155 120.7(13) . . ?
C162 C161 H161 119.7 . . ?
C155 C161 H161 119.7 . . ?
C161 C162 C163 118.3(15) . . ?
C161 C162 H162 120.8 . . ?
C163 C162 H162 120.8 . . ?
C164 C163 C162 122.1(15) . . ?
C164 C163 H163 118.9 . . ?
C162 C163 H163 118.9 . . ?
C163 C164 C156 118.2(14) . . ?
C163 C164 H164 120.9 . . ?
C156 C164 H164 120.9 . . ?
C216 N211 C212 120.0 . . ?
C216 N211 Ni1 124.3(8) . . ?
C212 N211 Ni1 115.2(8) . . ?
C223 C212 C213 124.3(12) . . ?
C223 C212 N211 115.3(12) . . ?
C213 C212 N211 120.0 . . ?
C212 C213 C214 120.0 . . ?
C212 C213 H213 120.0 . . ?
C214 C213 H213 120.0 . . ?
C213 C214 C215 120.0 . . ?
C213 C214 H214 120.0 . . ?
C215 C214 H214 120.0 . . ?
C214 C215 C216 120.0 . . ?
C214 C215 H215 120.0 . . ?
C216 C215 H215 120.0 . . ?
C215 C216 N211 120.0 . . ?
C215 C216 H216 120.0 . . ?
N211 C216 H216 120.0 . . ?
C226 N221 N222 126.1(14) . . ?
C226 N221 C225 125.8(14) . . ?
N222 N221 C225 108.0 . . ?
N221 N222 C223 108.0 . . ?
N221 N222 Ni1 136.1(8) . . ?
C223 N222 Ni1 115.6(8) . . ?
C212 C223 N222 116.7(13) . . ?
C212 C223 C224 135.3(13) . . ?
N222 C223 C224 108.0 . . ?
C223 C224 C225 108.0 . . ?
C223 C224 H224 126.0 . . ?
C225 C224 H224 126.0 . . ?
C224 C225 N221 108.0 . . ?
C224 C225 H225 126.0 . . ?
N221 C225 H225 126.0 . . ?
N221 C226 C251 113.4(15) . . ?
N221 C226 H22A 108.9 . . ?
C251 C226 H22A 108.9 . . ?
N221 C226 H22B 108.9 . . ?
C251 C226 H22B 108.9 . . ?
H22A C226 H22B 107.7 . . ?
C232 N231 C236 120.0 . . ?
C232 N231 Ni3 114.7(8) . . ?
C236 N231 Ni3 125.2(8) . . ?
C243 C232 N231 116.2(12) . . ?
C243 C232 C233 123.8(12) . . ?
N231 C232 C233 120.0 . . ?
C234 C233 C232 120.0 . . ?
C234 C233 H233 120.0 . . ?
C232 C233 H233 120.0 . . ?
C233 C234 C235 120.0 . . ?
C233 C234 H234 120.0 . . ?
C235 C234 H234 120.0 . . ?
C234 C235 C236 120.0 . . ?
C234 C235 H235 120.0 . . ?
C236 C235 H235 120.0 . . ?
C235 C236 N231 120.0 . . ?
C235 C236 H236 120.0 . . ?
N231 C236 H236 120.0 . . ?
C245 N241 N242 108.0 . . ?
C245 N241 C246 132.3(13) . . ?
N242 N241 C246 119.7(13) . . ?
C243 N242 N241 108.0 . . ?
C243 N242 Ni3 111.1(8) . . ?
N241 N242 Ni3 140.6(8) . . ?
C232 C243 N242 117.9(12) . . ?
C232 C243 C244 132.9(12) . . ?
N242 C243 C244 108.0 . . ?
C245 C244 C243 108.0 . . ?
C245 C244 H244 126.0 . . ?
C243 C244 H244 126.0 . . ?
N241 C245 C244 108.0 . . ?
N241 C245 H245 126.0 . . ?
C244 C245 H245 126.0 . . ?
N241 C246 C254 112.4(15) . . ?
N241 C246 H24A 109.1 . . ?
C254 C246 H24A 109.1 . . ?
N241 C246 H24B 109.1 . . ?
C254 C246 H24B 109.1 . . ?
H24A C246 H24B 107.9 . . ?
C252 C251 C256 120.0 . . ?
C252 C251 C226 120.5(13) . . ?
C256 C251 C226 119.4(13) . . ?
C251 C252 C253 120.0 . . ?
C251 C252 H252 120.0 . . ?
C253 C252 H252 120.0 . . ?
C254 C253 C252 120.0 . . ?
C254 C253 H253 120.0 . . ?
C252 C253 H253 120.0 . . ?
C253 C254 C255 120.0 . . ?
C253 C254 C246 122.5(12) . . ?
C255 C254 C246 117.3(12) . . ?
C256 C255 C254 120.0 . . ?
C256 C255 C261 118.6(12) . . ?
C254 C255 C261 120.9(12) . . ?
C255 C256 C251 120.0 . . ?
C255 C256 C264 120.2(12) . . ?
C251 C256 C264 119.7(12) . . ?
C262 C261 C255 121.9(14) . . ?
C262 C261 H261 119.1 . . ?
C255 C261 H261 119.1 . . ?
C261 C262 C263 118.0(16) . . ?
C261 C262 H262 121.0 . . ?
C263 C262 H262 121.0 . . ?
C264 C263 C262 121.0(16) . . ?
C264 C263 H263 119.5 . . ?
C262 C263 H263 119.5 . . ?
C263 C264 C256 119.4(14) . . ?
C263 C264 H264 120.3 . . ?
C256 C264 H264 120.3 . . ?
C312 N311 C316 119.7(19) . . ?
C312 N311 Ni2 116.8(15) . . ?
C316 N311 Ni2 122.9(14) . . ?
N311 C312 C313 121(2) . . ?
N311 C312 C323 114(2) . . ?
C313 C312 C323 122(2) . . ?
C314 C313 C312 120(2) . . ?
C314 C313 H313 119.9 . . ?
C312 C313 H313 119.9 . . ?
C313 C314 C315 119(2) . . ?
C313 C314 H314 120.7 . . ?
C315 C314 H314 120.7 . . ?
C316 C315 C314 120(2) . . ?
C316 C315 H315 120.1 . . ?
C314 C315 H315 120.1 . . ?
C315 C316 N311 120(2) . . ?
C315 C316 H316 120.1 . . ?
N311 C316 H316 120.1 . . ?
C325 N321 N322 112.9(19) . . ?
C325 N321 C326 128(2) . . ?
N322 N321 C326 118.7(17) . . ?
N321 N322 C323 106.6(18) . . ?
N321 N322 Ni2 142.7(13) . . ?
C323 N322 Ni2 110.4(14) . . ?
C312 C323 N322 121(2) . . ?
C312 C323 C324 132(2) . . ?
N322 C323 C324 107(2) . . ?
C325 C324 C323 106(2) . . ?
C325 C324 H324 126.9 . . ?
C323 C324 H324 126.9 . . ?
N321 C325 C324 108(2) . . ?
N321 C325 H325 126.2 . . ?
C324 C325 H325 126.2 . . ?
N321 C326 C351 119.4(14) . . ?
N321 C326 H32A 107.5 . . ?
C351 C326 H32A 107.5 . . ?
N321 C326 H32B 107.5 . . ?
C351 C326 H32B 107.5 . . ?
H32A C326 H32B 107.0 . . ?
C336 N331 C332 120(2) . . ?
C336 N331 Ni3 125.4(17) . . ?
C332 N331 Ni3 113.7(16) . . ?
C333 C332 N331 119(2) . . ?
C333 C332 C343 124(2) . . ?
N331 C332 C343 116(2) . . ?
C332 C333 C334 125(2) . . ?
C332 C333 H333 117.5 . . ?
C334 C333 H333 117.5 . . ?
C333 C334 C335 115(2) . . ?
C333 C334 H334 122.5 . . ?
C335 C334 H334 122.5 . . ?
C334 C335 C336 119(2) . . ?
C334 C335 H335 120.4 . . ?
C336 C335 H335 120.4 . . ?
N331 C336 C335 121(2) . . ?
N331 C336 H336 119.6 . . ?
C335 C336 H336 119.6 . . ?
N342 N341 C345 111.7(19) . . ?
N342 N341 C346 122.2(17) . . ?
C345 N341 C346 126.2(19) . . ?
C343 N342 N341 105.9(18) . . ?
C343 N342 Ni3 114.5(15) . . ?
N341 N342 Ni3 139.5(13) . . ?
N342 C343 C344 108(2) . . ?
N342 C343 C332 118(2) . . ?
C344 C343 C332 133(2) . . ?
C345 C344 C343 111(2) . . ?
C345 C344 H344 124.7 . . ?
C343 C344 H344 124.7 . . ?
C344 C345 N341 104(2) . . ?
C344 C345 H345 128.2 . . ?
N341 C345 H345 128.2 . . ?
N341 C346 C354 116.5(15) . . ?
N341 C346 H34A 108.2 . . ?
C354 C346 H34A 108.2 . . ?
N341 C346 H34B 108.2 . . ?
C354 C346 H34B 108.2 . . ?
H34A C346 H34B 107.3 . . ?
C352 C351 C356 120.0 . . ?
C352 C351 C326 117.2(11) . . ?
C356 C351 C326 122.8(11) . . ?
C353 C352 C351 120.0 . . ?
C353 C352 H352 120.0 . . ?
C351 C352 H352 120.0 . . ?
C352 C353 C354 120.0 . . ?
C352 C353 H353 120.0 . . ?
C354 C353 H353 120.0 . . ?
C353 C354 C355 120.0 . . ?
C353 C354 C346 119.0(11) . . ?
C355 C354 C346 121.0(11) . . ?
C356 C355 C354 120.0 . . ?
C356 C355 C361 118.7(11) . . ?
C354 C355 C361 121.0(11) . . ?
C355 C356 C351 120.0 . . ?
C355 C356 C364 119.5(11) . . ?
C351 C356 C364 120.0(11) . . ?
C362 C361 C355 119.6(13) . . ?
C362 C361 H361 120.2 . . ?
C355 C361 H361 120.2 . . ?
C361 C362 C363 121.1(15) . . ?
C361 C362 H362 119.4 . . ?
C363 C362 H362 119.4 . . ?
C364 C363 C362 118.9(15) . . ?
C364 C363 H363 120.5 . . ?
C362 C363 H363 120.5 . . ?
C363 C364 C356 120.2(13) . . ?
C363 C364 H364 119.9 . . ?
C356 C364 H364 119.9 . . ?
C412 N411 C416 120.0 . . ?
C412 N411 Ni4 113.5(8) . . ?
C416 N411 Ni4 126.5(8) . . ?
C423 C412 N411 119.8(12) . . ?
C423 C412 C413 119.9(12) . . ?
N411 C412 C413 120.0 . . ?
C412 C413 C414 120.0 . . ?
C412 C413 H413 120.0 . . ?
C414 C413 H413 120.0 . . ?
C413 C414 C415 120.0 . . ?
C413 C414 H414 120.0 . . ?
C415 C414 H414 120.0 . . ?
C416 C415 C414 120.0 . . ?
C416 C415 H415 120.0 . . ?
C414 C415 H415 120.0 . . ?
C415 C416 N411 120.0 . . ?
C415 C416 H416 120.0 . . ?
N411 C416 H416 120.0 . . ?
N422 N421 C425 108.0 . . ?
N422 N421 C426 121.8(13) . . ?
C425 N421 C426 129.9(13) . . ?
N421 N422 C423 108.0 . . ?
N421 N422 Ni4 138.6(8) . . ?
C423 N422 Ni4 113.0(8) . . ?
C412 C423 C424 136.6(12) . . ?
C412 C423 N422 115.3(12) . . ?
C424 C423 N422 108.0 . . ?
C423 C424 C425 108.0 . . ?
C423 C424 H424 126.0 . . ?
C425 C424 H424 126.0 . . ?
N421 C425 C424 108.0 . . ?
N421 C425 H425 126.0 . . ?
C424 C425 H425 126.0 . . ?
N421 C426 C451 114.7(13) . . ?
N421 C426 H42A 108.6 . . ?
C451 C426 H42A 108.6 . . ?
N421 C426 H42B 108.6 . . ?
C451 C426 H42B 108.6 . . ?
H42A C426 H42B 107.6 . . ?
C432 N431 C436 120.0 . . ?
C432 N431 Ni5 114.5(6) . . ?
C436 N431 Ni5 123.1(6) . . ?
C443 C432 N431 114.6(10) . . ?
C443 C432 C433 125.3(10) . . ?
N431 C432 C433 120.0 . . ?
C434 C433 C432 120.0 . . ?
C434 C433 H433 120.0 . . ?
C432 C433 H433 120.0 . . ?
C433 C434 C435 120.0 . . ?
C433 C434 H434 120.0 . . ?
C435 C434 H434 120.0 . . ?
C436 C435 C434 120.0 . . ?
C436 C435 H435 120.0 . . ?
C434 C435 H435 120.0 . . ?
C435 C436 N431 120.0 . . ?
C435 C436 H436 120.0 . . ?
N431 C436 H436 120.0 . . ?
C446 N441 N442 122.1(12) . . ?
C446 N441 C445 129.3(11) . . ?
N442 N441 C445 108.0 . . ?
C443 N442 N441 108.0 . . ?
C443 N442 Ni5 112.5(7) . . ?
N441 N442 Ni5 139.2(7) . . ?
C432 C443 N442 119.2(11) . . ?
C432 C443 C444 132.6(10) . . ?
N442 C443 C444 108.0 . . ?
C443 C444 C445 108.0 . . ?
C443 C444 H444 126.0 . . ?
C445 C444 H444 126.0 . . ?
C444 C445 N441 108.0 . . ?
C444 C445 H445 126.0 . . ?
N441 C445 H445 126.0 . . ?
N441 C446 C454 113.9(13) . . ?
N441 C446 H44A 108.8 . . ?
C454 C446 H44A 108.8 . . ?
N441 C446 H44B 108.8 . . ?
C454 C446 H44B 108.8 . . ?
H44A C446 H44B 107.7 . . ?
C452 C451 C456 120.0 . . ?
C452 C451 C426 120.5(10) . . ?
C456 C451 C426 119.5(10) . . ?
C451 C452 C453 120.0 . . ?
C451 C452 H452 120.0 . . ?
C453 C452 H452 120.0 . . ?
C454 C453 C452 120.0 . . ?
C454 C453 H453 120.0 . . ?
C452 C453 H453 120.0 . . ?
C453 C454 C455 120.0 . . ?
C453 C454 C446 120.1(10) . . ?
C455 C454 C446 119.8(10) . . ?
C454 C455 C456 120.0 . . ?
C454 C455 C461 121.1(10) . . ?
C456 C455 C461 118.6(10) . . ?
C455 C456 C451 120.0 . . ?
C455 C456 C464 120.0(10) . . ?
C451 C456 C464 119.6(10) . . ?
C462 C461 C455 121.2(13) . . ?
C462 C461 H461 119.4 . . ?
C455 C461 H461 119.4 . . ?
C461 C462 C463 118.7(15) . . ?
C461 C462 H462 120.6 . . ?
C463 C462 H462 120.6 . . ?
C464 C463 C462 121.9(15) . . ?
C464 C463 H463 119.0 . . ?
C462 C463 H463 119.0 . . ?
C463 C464 C456 118.1(13) . . ?
C463 C464 H464 121.0 . . ?
C456 C464 H464 121.0 . . ?
C512 N511 C516 120.0 . . ?
C512 N511 Ni4 114.3(6) . . ?
C516 N511 Ni4 124.8(6) . . ?
C523 C512 N511 116.2(10) . . ?
C523 C512 C513 123.5(10) . . ?
N511 C512 C513 120.0 . . ?
C514 C513 C512 120.0 . . ?
C514 C513 H513 120.0 . . ?
C512 C513 H513 120.0 . . ?
C515 C514 C513 120.0 . . ?
C515 C514 H514 120.0 . . ?
C513 C514 H514 120.0 . . ?
C516 C515 C514 120.0 . . ?
C516 C515 H515 120.0 . . ?
C514 C515 H515 120.0 . . ?
C515 C516 N511 120.0 . . ?
C515 C516 H516 120.0 . . ?
N511 C516 H516 120.0 . . ?
N522 N521 C525 108.0 . . ?
N522 N521 C526 122.3(12) . . ?
C525 N521 C526 129.5(12) . . ?
N521 N522 C523 108.0 . . ?
N521 N522 Ni4 139.5(8) . . ?
C523 N522 Ni4 112.3(8) . . ?
C512 C523 N522 118.9(11) . . ?
C512 C523 C524 132.2(11) . . ?
N522 C523 C524 108.0 . . ?
C525 C524 C523 108.0 . . ?
C525 C524 H524 126.0 . . ?
C523 C524 H524 126.0 . . ?
N521 C525 C524 108.0 . . ?
N521 C525 H525 126.0 . . ?
C524 C525 H525 126.0 . . ?
N521 C526 C551 108.6(15) . . ?
N521 C526 H52A 110.0 . . ?
C551 C526 H52A 110.0 . . ?
N521 C526 H52B 110.0 . . ?
C551 C526 H52B 110.0 . . ?
H52A C526 H52B 108.4 . . ?
C532 N531 C536 120.0 . . ?
C532 N531 Ni6 113.1(8) . . ?
C536 N531 Ni6 126.6(8) . . ?
C543 C532 C533 119.7(13) . . ?
C543 C532 N531 120.3(13) . . ?
C533 C532 N531 120.0 . . ?
C532 C533 C534 120.0 . . ?
C532 C533 H533 120.0 . . ?
C534 C533 H533 120.0 . . ?
C535 C534 C533 120.0 . . ?
C535 C534 H534 120.0 . . ?
C533 C534 H534 120.0 . . ?
C536 C535 C534 120.0 . . ?
C536 C535 H535 120.0 . . ?
C534 C535 H535 120.0 . . ?
C535 C536 N531 120.0 . . ?
C535 C536 H536 120.0 . . ?
N531 C536 H536 120.0 . . ?
C546 N541 N542 127.5(14) . . ?
C546 N541 C545 124.4(14) . . ?
N542 N541 C545 108.0 . . ?
N541 N542 C543 108.0 . . ?
N541 N542 Ni6 137.8(9) . . ?
C543 N542 Ni6 114.2(9) . . ?
C532 C543 N542 115.2(14) . . ?
C532 C543 C544 136.0(14) . . ?
N542 C543 C544 108.0 . . ?
C543 C544 C545 108.0 . . ?
C543 C544 H544 126.0 . . ?
C545 C544 H544 126.0 . . ?
N541 C545 C544 108.0 . . ?
N541 C545 H545 126.0 . . ?
C544 C545 H545 126.0 . . ?
N541 C546 C554 112.2(17) . . ?
N541 C546 H54A 109.2 . . ?
C554 C546 H54A 109.2 . . ?
N541 C546 H54B 109.2 . . ?
C554 C546 H54B 109.2 . . ?
H54A C546 H54B 107.9 . . ?
C552 C551 C556 120.0 . . ?
C552 C551 C526 123.9(13) . . ?
C556 C551 C526 116.0(13) . . ?
C553 C552 C551 120.0 . . ?
C553 C552 H552 120.0 . . ?
C551 C552 H552 120.0 . . ?
C552 C553 C554 120.0 . . ?
C552 C553 H553 120.0 . . ?
C554 C553 H553 120.0 . . ?
C553 C554 C555 120.0 . . ?
C553 C554 C546 121.6(13) . . ?
C555 C554 C546 118.4(13) . . ?
C554 C555 C556 120.0 . . ?
C554 C555 C561 121.8(12) . . ?
C556 C555 C561 118.1(12) . . ?
C564 C556 C555 120.8(12) . . ?
C564 C556 C551 119.1(12) . . ?
C555 C556 C551 120.0 . . ?
C562 C561 C555 119.7(14) . . ?
C562 C561 H561 120.1 . . ?
C555 C561 H561 120.1 . . ?
C561 C562 C563 122.5(17) . . ?
C561 C562 H562 118.7 . . ?
C563 C562 H562 118.7 . . ?
C562 C563 C564 117.7(16) . . ?
C562 C563 H563 121.1 . . ?
C564 C563 H563 121.1 . . ?
C556 C564 C563 121.0(14) . . ?
C556 C564 H564 119.5 . . ?
C563 C564 H564 119.5 . . ?
C612 N611 C616 120.0 . . ?
C612 N611 Ni5 114.2(7) . . ?
C616 N611 Ni5 124.2(7) . . ?
C623 C612 C613 123.4(10) . . ?
C623 C612 N611 116.4(10) . . ?
C613 C612 N611 120.0 . . ?
C612 C613 C614 120.0 . . ?
C612 C613 H613 120.0 . . ?
C614 C613 H613 120.0 . . ?
C613 C614 C615 120.0 . . ?
C613 C614 H614 120.0 . . ?
C615 C614 H614 120.0 . . ?
C616 C615 C614 120.0 . . ?
C616 C615 H615 120.0 . . ?
C614 C615 H615 120.0 . . ?
C615 C616 N611 120.0 . . ?
C615 C616 H616 120.0 . . ?
N611 C616 H616 120.0 . . ?
C626 N621 C625 130.8(11) . . ?
C626 N621 N622 120.9(11) . . ?
C625 N621 N622 108.0 . . ?
C623 N622 N621 108.0 . . ?
C623 N622 Ni5 114.1(6) . . ?
N621 N622 Ni5 137.7(6) . . ?
C612 C623 C624 134.8(10) . . ?
C612 C623 N622 116.8(10) . . ?
C624 C623 N622 108.0 . . ?
C623 C624 C625 108.0 . . ?
C623 C624 H624 126.0 . . ?
C625 C624 H624 126.0 . . ?
N621 C625 C624 108.0 . . ?
N621 C625 H625 126.0 . . ?
C624 C625 H625 126.0 . . ?
N621 C626 C651 113.7(13) . . ?
N621 C626 H62A 108.8 . . ?
C651 C626 H62A 108.8 . . ?
N621 C626 H62B 108.8 . . ?
C651 C626 H62B 108.8 . . ?
H62A C626 H62B 107.7 . . ?
C632 N631 C636 120.0 . . ?
C632 N631 Ni6 114.9(9) . . ?
C636 N631 Ni6 125.1(9) . . ?
C643 C632 N631 115.5(14) . . ?
C643 C632 C633 124.5(14) . . ?
N631 C632 C633 120.0 . . ?
C632 C633 C634 120.0 . . ?
C632 C633 H633 120.0 . . ?
C634 C633 H633 120.0 . . ?
C635 C634 C633 120.0 . . ?
C635 C634 H634 120.0 . . ?
C633 C634 H634 120.0 . . ?
C636 C635 C634 120.0 . . ?
C636 C635 H635 120.0 . . ?
C634 C635 H635 120.0 . . ?
C635 C636 N631 120.0 . . ?
C635 C636 H636 120.0 . . ?
N631 C636 H636 120.0 . . ?
C646 N641 N642 121.0(13) . . ?
C646 N641 C645 130.7(13) . . ?
N642 N641 C645 108.0 . . ?
N641 N642 C643 108.0 . . ?
N641 N642 Ni6 139.9(9) . . ?
C643 N642 Ni6 111.6(9) . . ?
C632 C643 C644 132.8(14) . . ?
C632 C643 N642 118.6(14) . . ?
C644 C643 N642 108.0 . . ?
C643 C644 C645 108.0 . . ?
C643 C644 H644 126.0 . . ?
C645 C644 H644 126.0 . . ?
N641 C645 C644 108.0 . . ?
N641 C645 H645 126.0 . . ?
C644 C645 H645 126.0 . . ?
N641 C646 C654 117.0(14) . . ?
N641 C646 H64A 108.1 . . ?
C654 C646 H64A 108.1 . . ?
N641 C646 H64B 108.1 . . ?
C654 C646 H64B 108.1 . . ?
H64A C646 H64B 107.3 . . ?
C652 C651 C656 120.0 . . ?
C652 C651 C626 120.9(10) . . ?
C656 C651 C626 119.1(10) . . ?
C651 C652 C653 120.0 . . ?
C651 C652 H652 120.0 . . ?
C653 C652 H652 120.0 . . ?
C654 C653 C652 120.0 . . ?
C654 C653 H653 120.0 . . ?
C652 C653 H653 120.0 . . ?
C653 C654 C655 120.0 . . ?
C653 C654 C646 119.4(10) . . ?
C655 C654 C646 120.6(10) . . ?
C656 C655 C654 120.0 . . ?
C656 C655 C661 120.8(10) . . ?
C654 C655 C661 119.1(10) . . ?
C655 C656 C651 120.0 . . ?
C655 C656 C664 118.7(10) . . ?
C651 C656 C664 121.1(10) . . ?
C662 C661 C655 121.0(13) . . ?
C662 C661 H661 119.5 . . ?
C655 C661 H661 119.5 . . ?
C661 C662 C663 117.4(14) . . ?
C661 C662 H662 121.3 . . ?
C663 C662 H662 121.3 . . ?
C664 C663 C662 122.9(14) . . ?
C664 C663 H663 118.6 . . ?
C662 C663 H663 118.6 . . ?
C663 C664 C656 118.6(12) . . ?
C663 C664 H664 120.7 . . ?
C656 C664 H664 120.7 . . ?
C712 N711 C716 120.0 . . ?
C712 N711 Ni1 112.8(8) . . ?
C716 N711 Ni1 126.3(8) . . ?
C723 C712 N711 119.8(12) . . ?
C723 C712 C713 120.0(12) . . ?
N711 C712 C713 120.0 . . ?
C714 C713 C712 120.0 . . ?
C714 C713 H713 120.0 . . ?
C712 C713 H713 120.0 . . ?
C713 C714 C715 120.0 . . ?
C713 C714 H714 120.0 . . ?
C715 C714 H714 120.0 . . ?
C716 C715 C714 120.0 . . ?
C716 C715 H715 120.0 . . ?
C714 C715 H715 120.0 . . ?
C715 C716 N711 120.0 . . ?
C715 C716 H716 120.0 . . ?
N711 C716 H716 120.0 . . ?
C726 N721 N722 120.8(12) . . ?
C726 N721 C725 130.6(12) . . ?
N722 N721 C725 108.0 . . ?
N721 N722 C723 108.0 . . ?
N721 N722 Ni1 137.2(8) . . ?
C723 N722 Ni1 112.8(8) . . ?
C712 C723 C724 135.8(12) . . ?
C712 C723 N722 115.3(12) . . ?
C724 C723 N722 108.0 . . ?
C725 C724 C723 108.0 . . ?
C725 C724 H724 126.0 . . ?
C723 C724 H724 126.0 . . ?
C724 C725 N721 108.0 . . ?
C724 C725 H725 126.0 . . ?
N721 C725 H725 126.0 . . ?
N721 C726 C751 118.0(15) . . ?
N721 C726 H72A 107.8 . . ?
C751 C726 H72A 107.8 . . ?
N721 C726 H72B 107.8 . . ?
C751 C726 H72B 107.8 . . ?
H72A C726 H72B 107.1 . . ?
C732 N731 C736 120.0 . . ?
C732 N731 Ni4 113.8(6) . . ?
C736 N731 Ni4 126.2(6) . . ?
C743 C732 N731 116.5(9) . . ?
C743 C732 C733 123.4(9) . . ?
N731 C732 C733 120.0 . . ?
C734 C733 C732 120.0 . . ?
C734 C733 H733 120.0 . . ?
C732 C733 H733 120.0 . . ?
C735 C734 C733 120.0 . . ?
C735 C734 H734 120.0 . . ?
C733 C734 H734 120.0 . . ?
C734 C735 C736 120.0 . . ?
C734 C735 H735 120.0 . . ?
C736 C735 H735 120.0 . . ?
C735 C736 N731 120.0 . . ?
C735 C736 H736 120.0 . . ?
N731 C736 H736 120.0 . . ?
C745 N741 N742 108.0 . . ?
C745 N741 C746 125.5(10) . . ?
N742 N741 C746 122.3(10) . . ?
C743 N742 N741 108.0 . . ?
C743 N742 Ni4 113.0(6) . . ?
N741 N742 Ni4 136.4(6) . . ?
C732 C743 N742 116.5(9) . . ?
C732 C743 C744 135.5(9) . . ?
N742 C743 C744 108.0 . . ?
C743 C744 C745 108.0 . . ?
C743 C744 H744 126.0 . . ?
C745 C744 H744 126.0 . . ?
N741 C745 C744 108.0 . . ?
N741 C745 H745 126.0 . . ?
C744 C745 H745 126.0 . . ?
C754 C746 N741 117.2(15) . . ?
C754 C746 H74A 108.0 . . ?
N741 C746 H74A 108.0 . . ?
C754 C746 H74B 108.0 . . ?
N741 C746 H74B 108.0 . . ?
H74A C746 H74B 107.2 . . ?
C752 C751 C756 120.0 . . ?
C752 C751 C726 118.6(12) . . ?
C756 C751 C726 121.4(12) . . ?
C753 C752 C751 120.0 . . ?
C753 C752 H752 120.0 . . ?
C751 C752 H752 120.0 . . ?
C754 C753 C752 120.0 . . ?
C754 C753 H753 120.0 . . ?
C752 C753 H753 120.0 . . ?
C753 C754 C755 120.0 . . ?
C753 C754 C746 120.9(12) . . ?
C755 C754 C746 119.1(12) . . ?
C756 C755 C754 120.0 . . ?
C756 C755 C761 120.2(11) . . ?
C754 C755 C761 119.5(11) . . ?
C755 C756 C751 120.0 . . ?
C755 C756 C764 118.4(12) . . ?
C751 C756 C764 121.3(12) . . ?
C762 C761 C755 117.7(13) . . ?
C762 C761 H761 121.2 . . ?
C755 C761 H761 121.2 . . ?
C761 C762 C763 121.8(15) . . ?
C761 C762 H762 119.1 . . ?
C763 C762 H762 119.1 . . ?
C764 C763 C762 118.1(15) . . ?
C764 C763 H763 120.9 . . ?
C762 C763 H763 120.9 . . ?
C763 C764 C756 122.6(14) . . ?
C763 C764 H764 118.7 . . ?
C756 C764 H764 118.7 . . ?
C812 N811 C816 120.0 . . ?
C812 N811 Ni2 113.7(8) . . ?
C816 N811 Ni2 125.4(7) . . ?
C823 C812 C813 120.4(11) . . ?
C823 C812 N811 118.9(11) . . ?
C813 C812 N811 120.0 . . ?
C812 C813 C814 120.0 . . ?
C812 C813 H813 120.0 . . ?
C814 C813 H813 120.0 . . ?
C815 C814 C813 120.0 . . ?
C815 C814 H814 120.0 . . ?
C813 C814 H814 120.0 . . ?
C814 C815 C816 120.0 . . ?
C814 C815 H815 120.0 . . ?
C816 C815 H815 120.0 . . ?
C815 C816 N811 120.0 . . ?
C815 C816 H816 120.0 . . ?
N811 C816 H816 120.0 . . ?
C826 N821 N822 127.0(12) . . ?
C826 N821 C825 125.0(12) . . ?
N822 N821 C825 108.0 . . ?
C823 N822 N821 108.0 . . ?
C823 N822 Ni2 114.5(8) . . ?
N821 N822 Ni2 136.3(8) . . ?
C812 C823 N822 114.2(12) . . ?
C812 C823 C824 137.6(12) . . ?
N822 C823 C824 108.0 . . ?
C825 C824 C823 108.0 . . ?
C825 C824 H824 126.0 . . ?
C823 C824 H824 126.0 . . ?
C824 C825 N821 108.0 . . ?
C824 C825 H825 126.0 . . ?
N821 C825 H825 126.0 . . ?
N821 C826 C851 116.8(13) . . ?
N821 C826 H82A 108.1 . . ?
C851 C826 H82A 108.1 . . ?
N821 C826 H82B 108.1 . . ?
C851 C826 H82B 108.1 . . ?
H82A C826 H82B 107.3 . . ?
C832 N831 C836 120.0 . . ?
C832 N831 Ni7 111.5(6) . . ?
C836 N831 Ni7 126.0(6) . . ?
C843 C832 C833 124.9(9) . . ?
C843 C832 N831 115.1(9) . . ?
C833 C832 N831 120.0 . . ?
C834 C833 C832 120.0 . . ?
C834 C833 H833 120.0 . . ?
C832 C833 H833 120.0 . . ?
C833 C834 C835 120.0 . . ?
C833 C834 H834 120.0 . . ?
C835 C834 H834 120.0 . . ?
C836 C835 C834 120.0 . . ?
C836 C835 H835 120.0 . . ?
C834 C835 H835 120.0 . . ?
C835 C836 N831 120.0 . . ?
C835 C836 H836 120.0 . . ?
N831 C836 H836 120.0 . . ?
N842 N841 C845 108.0 . . ?
N842 N841 C846 119.4(11) . . ?
C845 N841 C846 130.3(11) . . ?
C843 N842 N841 108.0 . . ?
C843 N842 Ni7 109.5(6) . . ?
N841 N842 Ni7 137.8(7) . . ?
C832 C843 N842 120.0(10) . . ?
C832 C843 C844 131.9(10) . . ?
N842 C843 C844 108.0 . . ?
C843 C844 C845 108.0 . . ?
C843 C844 H844 126.0 . . ?
C845 C844 H844 126.0 . . ?
N841 C845 C844 108.0 . . ?
N841 C845 H845 126.0 . . ?
C844 C845 H845 126.0 . . ?
N841 C846 C854 109.7(12) . . ?
N841 C846 H84A 109.7 . . ?
C854 C846 H84A 109.7 . . ?
N841 C846 H84B 109.7 . . ?
C854 C846 H84B 109.7 . . ?
H84A C846 H84B 108.2 . . ?
C852 C851 C856 120.0 . . ?
C852 C851 C826 119.1(10) . . ?
C856 C851 C826 120.9(10) . . ?
C853 C852 C851 120.0 . . ?
C853 C852 H852 120.0 . . ?
C851 C852 H852 120.0 . . ?
C852 C853 C854 120.0 . . ?
C852 C853 H853 120.0 . . ?
C854 C853 H853 120.0 . . ?
C853 C854 C855 120.0 . . ?
C853 C854 C846 122.0(9) . . ?
C855 C854 C846 118.0(9) . . ?
C854 C855 C856 120.0 . . ?
C854 C855 C861 121.3(9) . . ?
C856 C855 C861 118.7(9) . . ?
C855 C856 C851 120.0 . . ?
C855 C856 C864 119.6(9) . . ?
C851 C856 C864 120.4(9) . . ?
C862 C861 C855 120.3(11) . . ?
C862 C861 H861 119.9 . . ?
C855 C861 H861 119.9 . . ?
C863 C862 C861 119.9(13) . . ?
C863 C862 H862 120.1 . . ?
C861 C862 H862 120.1 . . ?
C862 C863 C864 121.4(13) . . ?
C862 C863 H863 119.3 . . ?
C864 C863 H863 119.3 . . ?
C863 C864 C856 119.8(11) . . ?
C863 C864 H864 120.1 . . ?
C856 C864 H864 120.1 . . ?
C912 N911 C916 120.0 . . ?
C912 N911 Ni5 114.0(6) . . ?
C916 N911 Ni5 125.6(6) . . ?
C923 C912 N911 118.3(10) . . ?
C923 C912 C913 121.7(10) . . ?
N911 C912 C913 120.0 . . ?
C914 C913 C912 120.0 . . ?
C914 C913 H913 120.0 . . ?
C912 C913 H913 120.0 . . ?
C915 C914 C913 120.0 . . ?
C915 C914 H914 120.0 . . ?
C913 C914 H914 120.0 . . ?
C914 C915 C916 120.0 . . ?
C914 C915 H915 120.0 . . ?
C916 C915 H915 120.0 . . ?
C915 C916 N911 120.0 . . ?
C915 C916 H916 120.0 . . ?
N911 C916 H916 120.0 . . ?
C925 N921 N922 108.0 . . ?
C925 N921 C926 129.6(10) . . ?
N922 N921 C926 122.4(10) . . ?
C923 N922 N921 108.0 . . ?
C923 N922 Ni5 113.0(7) . . ?
N921 N922 Ni5 138.1(7) . . ?
C912 C923 C924 135.9(10) . . ?
C912 C923 N922 116.0(10) . . ?
C924 C923 N922 108.0 . . ?
C923 C924 C925 108.0 . . ?
C923 C924 H924 126.0 . . ?
C925 C924 H924 126.0 . . ?
N921 C925 C924 108.0 . . ?
N921 C925 H925 126.0 . . ?
C924 C925 H925 126.0 . . ?
N921 C926 C951 112.1(13) . . ?
N921 C926 H92A 109.2 . . ?
C951 C926 H92A 109.2 . . ?
N921 C926 H92B 109.2 . . ?
C951 C926 H92B 109.2 . . ?
H92A C926 H92B 107.9 . . ?
C932 N931 C936 120.0 . . ?
C932 N931 Ni7 110.6(6) . . ?
C936 N931 Ni7 128.0(6) . . ?
C943 C932 C933 121.4(10) . . ?
C943 C932 N931 118.6(10) . . ?
C933 C932 N931 120.0 . . ?
C932 C933 C934 120.0 . . ?
C932 C933 H933 120.0 . . ?
C934 C933 H933 120.0 . . ?
C935 C934 C933 120.0 . . ?
C935 C934 H934 120.0 . . ?
C933 C934 H934 120.0 . . ?
C934 C935 C936 120.0 . . ?
C934 C935 H935 120.0 . . ?
C936 C935 H935 120.0 . . ?
C935 C936 N931 120.0 . . ?
C935 C936 H936 120.0 . . ?
N931 C936 H936 120.0 . . ?
C946 N941 N942 120.3(12) . . ?
C946 N941 C945 131.5(12) . . ?
N942 N941 C945 108.0 . . ?
N941 N942 C943 108.0 . . ?
N941 N942 Ni7 135.5(7) . . ?
C943 N942 Ni7 113.1(7) . . ?
C932 C943 C944 135.6(11) . . ?
C932 C943 N942 116.3(11) . . ?
C944 C943 N942 108.0 . . ?
C943 C944 C945 108.0 . . ?
C943 C944 H944 126.0 . . ?
C945 C944 H944 126.0 . . ?
C944 C945 N941 108.0 . . ?
C944 C945 H945 126.0 . . ?
N941 C945 H945 126.0 . . ?
N941 C946 C954 114.9(12) . . ?
N941 C946 H94A 108.5 . . ?
C954 C946 H94A 108.5 . . ?
N941 C946 H94B 108.5 . . ?
C954 C946 H94B 108.5 . . ?
H94A C946 H94B 107.5 . . ?
C952 C951 C956 120.0 . . ?
C952 C951 C926 118.6(9) . . ?
C956 C951 C926 121.3(9) . . ?
C951 C952 C953 120.0 . . ?
C951 C952 H952 120.0 . . ?
C953 C952 H952 120.0 . . ?
C954 C953 C952 120.0 . . ?
C954 C953 H953 120.0 . . ?
C952 C953 H953 120.0 . . ?
C955 C954 C953 120.0 . . ?
C955 C954 C946 121.6(9) . . ?
C953 C954 C946 118.1(9) . . ?
C954 C955 C956 120.0 . . ?
C954 C955 C964 118.6(9) . . ?
C956 C955 C964 121.4(9) . . ?
C955 C956 C951 120.0 . . ?
C955 C956 C961 117.8(9) . . ?
C951 C956 C961 122.2(9) . . ?
C962 C961 C956 120.1(12) . . ?
C962 C961 H961 119.9 . . ?
C956 C961 H961 119.9 . . ?
C961 C962 C963 121.6(14) . . ?
C961 C962 H962 119.2 . . ?
C963 C962 H962 119.2 . . ?
C964 C963 C962 119.0(14) . . ?
C964 C963 H963 120.5 . . ?
C962 C963 H963 120.5 . . ?
C963 C964 C955 119.9(12) . . ?
C963 C964 H964 120.1 . . ?
C955 C964 H964 120.1 . . ?
C12A N11A C16A 120.0 . . ?
C12A N11A Ni3 116.1(8) . . ?
C16A N11A Ni3 123.7(8) . . ?
C23A C12A C13A 125.5(12) . . ?
C23A C12A N11A 114.5(12) . . ?
C13A C12A N11A 120.0 . . ?
C12A C13A C14A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
C15A C14A C13A 120.0 . . ?
C15A C14A H14C 120.0 . . ?
C13A C14A H14C 120.0 . . ?
C14A C15A C16A 120.0 . . ?
C14A C15A H15A 120.0 . . ?
C16A C15A H15A 120.0 . . ?
C15A C16A N11A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
N11A C16A H16A 120.0 . . ?
C26A N21A C25A 129.3(12) . . ?
C26A N21A N22A 122.3(12) . . ?
C25A N21A N22A 108.0 . . ?
C23A N22A N21A 108.0 . . ?
C23A N22A Ni3 110.4(8) . . ?
N21A N22A Ni3 141.5(8) . . ?
C12A C23A N22A 120.7(12) . . ?
C12A C23A C24A 131.3(12) . . ?
N22A C23A C24A 108.0 . . ?
C23A C24A C25A 108.0 . . ?
C23A C24A H24C 126.0 . . ?
C25A C24A H24C 126.0 . . ?
N21A C25A C24A 108.0 . . ?
N21A C25A H25A 126.0 . . ?
C24A C25A H25A 126.0 . . ?
N21A C26A C51A 109.8(13) . . ?
N21A C26A H26A 109.7 . . ?
C51A C26A H26A 109.7 . . ?
N21A C26A H26B 109.7 . . ?
C51A C26A H26B 109.7 . . ?
H26A C26A H26B 108.2 . . ?
C32A N31A C36A 120.0 . . ?
C32A N31A Ni8 116.3(8) . . ?
C36A N31A Ni8 123.0(8) . . ?
C43A C32A C33A 124.1(12) . . ?
C43A C32A N31A 115.9(12) . . ?
C33A C32A N31A 120.0 . . ?
C32A C33A C34A 120.0 . . ?
C32A C33A H33A 120.0 . . ?
C34A C33A H33A 120.0 . . ?
C35A C34A C33A 120.0 . . ?
C35A C34A H34C 120.0 . . ?
C33A C34A H34C 120.0 . . ?
C34A C35A C36A 120.0 . . ?
C34A C35A H35A 120.0 . . ?
C36A C35A H35A 120.0 . . ?
C35A C36A N31A 120.0 . . ?
C35A C36A H36A 120.0 . . ?
N31A C36A H36A 120.0 . . ?
C46A N41A C45A 126.3(14) . . ?
C46A N41A N42A 125.4(14) . . ?
C45A N41A N42A 108.0 . . ?
C43A N42A N41A 108.0 . . ?
C43A N42A Ni8 112.6(9) . . ?
N41A N42A Ni8 139.3(9) . . ?
C32A C43A C44A 134.5(13) . . ?
C32A C43A N42A 117.2(13) . . ?
C44A C43A N42A 108.0 . . ?
C45A C44A C43A 108.0 . . ?
C45A C44A H44C 126.0 . . ?
C43A C44A H44C 126.0 . . ?
N41A C45A C44A 108.0 . . ?
N41A C45A H45A 126.0 . . ?
C44A C45A H45A 126.0 . . ?
N41A C46A C54A 115.7(18) . . ?
N41A C46A H46A 108.4 . . ?
C54A C46A H46A 108.4 . . ?
N41A C46A H46B 108.4 . . ?
C54A C46A H46B 108.4 . . ?
H46A C46A H46B 107.4 . . ?
C52A C51A C56A 120.0 . . ?
C52A C51A C26A 113.9(13) . . ?
C56A C51A C26A 125.6(13) . . ?
C53A C52A C51A 120.0 . . ?
C53A C52A H52C 120.0 . . ?
C51A C52A H52C 120.0 . . ?
C52A C53A C54A 120.0 . . ?
C52A C53A H53A 120.0 . . ?
C54A C53A H53A 120.0 . . ?
C55A C54A C53A 120.0 . . ?
C55A C54A C46A 119.3(14) . . ?
C53A C54A C46A 120.5(14) . . ?
C56A C55A C54A 120.0 . . ?
C56A C55A C61A 119.3(12) . . ?
C54A C55A C61A 120.7(12) . . ?
C55A C56A C51A 120.0 . . ?
C55A C56A C64A 120.2(12) . . ?
C51A C56A C64A 119.7(12) . . ?
C62A C61A C55A 121.3(14) . . ?
C62A C61A H61A 119.4 . . ?
C55A C61A H61A 119.4 . . ?
C61A C62A C63A 119.0(16) . . ?
C61A C62A H62C 120.5 . . ?
C63A C62A H62C 120.5 . . ?
C64A C63A C62A 122.0(16) . . ?
C64A C63A H63A 119.0 . . ?
C62A C63A H63A 119.0 . . ?
C63A C64A C56A 117.9(13) . . ?
C63A C64A H64C 121.0 . . ?
C56A C64A H64C 121.0 . . ?
C12B N11B C16B 120.0 . . ?
C12B N11B Ni7 116.9(6) . . ?
C16B N11B Ni7 121.9(6) . . ?
C23B C12B N11B 114.0(9) . . ?
C23B C12B C13B 126.0(9) . . ?
N11B C12B C13B 120.0 . . ?
C14B C13B C12B 120.0 . . ?
C14B C13B H13B 120.0 . . ?
C12B C13B H13B 120.0 . . ?
C15B C14B C13B 120.0 . . ?
C15B C14B H14D 120.0 . . ?
C13B C14B H14D 120.0 . . ?
C16B C15B C14B 120.0 . . ?
C16B C15B H15B 120.0 . . ?
C14B C15B H15B 120.0 . . ?
C15B C16B N11B 120.0 . . ?
C15B C16B H16B 120.0 . . ?
N11B C16B H16B 120.0 . . ?
C26B N21B C25B 129.3(10) . . ?
C26B N21B N22B 122.3(10) . . ?
C25B N21B N22B 108.0 . . ?
N21B N22B C23B 108.0 . . ?
N21B N22B Ni7 138.5(6) . . ?
C23B N22B Ni7 113.3(6) . . ?
C12B C23B N22B 117.1(9) . . ?
C12B C23B C24B 134.3(9) . . ?
N22B C23B C24B 108.0 . . ?
C25B C24B C23B 108.0 . . ?
C25B C24B H24D 126.0 . . ?
C23B C24B H24D 126.0 . . ?
N21B C25B C24B 108.0 . . ?
N21B C25B H25B 126.0 . . ?
C24B C25B H25B 126.0 . . ?
N21B C26B C51B 116.9(14) . . ?
N21B C26B H26C 108.1 . . ?
C51B C26B H26C 108.1 . . ?
N21B C26B H26D 108.1 . . ?
C51B C26B H26D 108.1 . . ?
H26C C26B H26D 107.3 . . ?
C32B N31B C36B 120.0 . . ?
C32B N31B Ni8 110.9(9) . . ?
C36B N31B Ni8 128.7(9) . . ?
C43B C32B C33B 119.6(13) . . ?
C43B C32B N31B 120.4(13) . . ?
C33B C32B N31B 120.0 . . ?
C34B C33B C32B 120.0 . . ?
C34B C33B H33B 120.0 . . ?
C32B C33B H33B 120.0 . . ?
C35B C34B C33B 120.0 . . ?
C35B C34B H34D 120.0 . . ?
C33B C34B H34D 120.0 . . ?
C34B C35B C36B 120.0 . . ?
C34B C35B H35B 120.0 . . ?
C36B C35B H35B 120.0 . . ?
C35B C36B N31B 120.0 . . ?
C35B C36B H36B 120.0 . . ?
N31B C36B H36B 120.0 . . ?
C46B N41B C45B 125.8(14) . . ?
C46B N41B N42B 125.7(14) . . ?
C45B N41B N42B 108.0 . . ?
N41B N42B C43B 108.0 . . ?
N41B N42B Ni8 136.1(9) . . ?
C43B N42B Ni8 115.6(9) . . ?
C32B C43B N42B 114.2(14) . . ?
C32B C43B C44B 137.8(14) . . ?
N42B C43B C44B 108.0 . . ?
C43B C44B C45B 108.0 . . ?
C43B C44B H44D 126.0 . . ?
C45B C44B H44D 126.0 . . ?
N41B C45B C44B 108.0 . . ?
N41B C45B H45B 126.0 . . ?
C44B C45B H45B 126.0 . . ?
N41B C46B C54B 113.0(14) . . ?
N41B C46B H46C 109.0 . . ?
C54B C46B H46C 109.0 . . ?
N41B C46B H46D 109.0 . . ?
C54B C46B H46D 109.0 . . ?
H46C C46B H46D 107.8 . . ?
C52B C51B C56B 120.0 . . ?
C52B C51B C26B 118.7(11) . . ?
C56B C51B C26B 121.3(11) . . ?
C51B C52B C53B 120.0 . . ?
C51B C52B H52D 120.0 . . ?
C53B C52B H52D 120.0 . . ?
C54B C53B C52B 120.0 . . ?
C54B C53B H53B 120.0 . . ?
C52B C53B H53B 120.0 . . ?
C55B C54B C53B 120.0 . . ?
C55B C54B C46B 119.5(12) . . ?
C53B C54B C46B 120.5(12) . . ?
C54B C55B C56B 120.0 . . ?
C54B C55B C61B 120.1(11) . . ?
C56B C55B C61B 119.9(11) . . ?
C55B C56B C51B 120.0 . . ?
C55B C56B C64B 119.2(11) . . ?
C51B C56B C64B 120.8(11) . . ?
C62B C61B C55B 119.0(14) . . ?
C62B C61B H61B 120.5 . . ?
C55B C61B H61B 120.5 . . ?
C63B C62B C61B 121.6(16) . . ?
C63B C62B H62D 119.2 . . ?
C61B C62B H62D 119.2 . . ?
C64B C63B C62B 119.7(16) . . ?
C64B C63B H63B 120.2 . . ?
C62B C63B H63B 120.2 . . ?
C63B C64B C56B 120.6(14) . . ?
C63B C64B H64D 119.7 . . ?
C56B C64B H64D 119.7 . . ?
C12C N11C C16C 120.0 . . ?
C12C N11C Ni8 114.8(8) . . ?
C16C N11C Ni8 125.1(8) . . ?
C23C C12C C13C 121.3(14) . . ?
C23C C12C N11C 118.7(14) . . ?
C13C C12C N11C 120.0 . . ?
C12C C13C C14C 120.0 . . ?
C12C C13C H13C 120.0 . . ?
C14C C13C H13C 120.0 . . ?
C13C C14C C15C 120.0 . . ?
C13C C14C H14E 120.0 . . ?
C15C C14C H14E 120.0 . . ?
C14C C15C C16C 120.0 . . ?
C14C C15C H15C 120.0 . . ?
C16C C15C H15C 120.0 . . ?
C15C C16C N11C 120.0 . . ?
C15C C16C H16C 120.0 . . ?
N11C C16C H16C 120.0 . . ?
C26C N21C C25C 128.5(14) . . ?
C26C N21C N22C 123.5(14) . . ?
C25C N21C N22C 108.0 . . ?
N21C N22C C23C 108.0 . . ?
N21C N22C Ni8 138.1(9) . . ?
C23C N22C Ni8 113.8(9) . . ?
C12C C23C C24C 136.0(14) . . ?
C12C C23C N22C 115.6(14) . . ?
C24C C23C N22C 108.0 . . ?
C25C C24C C23C 108.0 . . ?
C25C C24C H24E 126.0 . . ?
C23C C24C H24E 126.0 . . ?
N21C C25C C24C 108.0 . . ?
N21C C25C H25C 126.0 . . ?
C24C C25C H25C 126.0 . . ?
N21C C26C C51C 113.6(17) . . ?
N21C C26C H26E 108.8 . . ?
C51C C26C H26E 108.8 . . ?
N21C C26C H26F 108.8 . . ?
C51C C26C H26F 108.8 . . ?
H26E C26C H26F 107.7 . . ?
C32C N31C C36C 120.0 . . ?
C32C N31C Ni6 112.6(10) . . ?
C36C N31C Ni6 127.2(10) . . ?
C43C C32C N31C 117.3(15) . . ?
C43C C32C C33C 122.7(15) . . ?
N31C C32C C33C 120.0 . . ?
C34C C33C C32C 120.0 . . ?
C34C C33C H33C 120.0 . . ?
C32C C33C H33C 120.0 . . ?
C33C C34C C35C 120.0 . . ?
C33C C34C H34E 120.0 . . ?
C35C C34C H34E 120.0 . . ?
C34C C35C C36C 120.0 . . ?
C34C C35C H35C 120.0 . . ?
C36C C35C H35C 120.0 . . ?
C35C C36C N31C 120.0 . . ?
C35C C36C H36C 120.0 . . ?
N31C C36C H36C 120.0 . . ?
C45C N41C N42C 108.0 . . ?
C45C N41C C46C 126.1(15) . . ?
N42C N41C C46C 125.8(15) . . ?
C43C N42C N41C 108.0 . . ?
C43C N42C Ni6 111.9(10) . . ?
N41C N42C Ni6 139.3(10) . . ?
C32C C43C N42C 118.2(16) . . ?
C32C C43C C44C 133.1(16) . . ?
N42C C43C C44C 108.0 . . ?
C43C C44C C45C 108.0 . . ?
C43C C44C H44E 126.0 . . ?
C45C C44C H44E 126.0 . . ?
N41C C45C C44C 108.0 . . ?
N41C C45C H45C 126.0 . . ?
C44C C45C H45C 126.0 . . ?
N41C C46C C54C 116.2(17) . . ?
N41C C46C H46E 108.2 . . ?
C54C C46C H46E 108.2 . . ?
N41C C46C H46F 108.2 . . ?
C54C C46C H46F 108.2 . . ?
H46E C46C H46F 107.4 . . ?
C52C C51C C55C 117.2(14) . . ?
C52C C51C C26C 119.3(17) . . ?
C55C C51C C26C 123.4(17) . . ?
C53C C52C C51C 121.2(16) . . ?
C53C C52C H52E 119.4 . . ?
C51C C52C H52E 119.4 . . ?
C54C C53C C52C 119.5(16) . . ?
C54C C53C H53C 120.3 . . ?
C52C C53C H53C 120.3 . . ?
C53C C54C C56C 121.1(15) . . ?
C53C C54C C46C 123.4(17) . . ?
C56C C54C C46C 115.1(17) . . ?
C56C C55C C64C 120.0 . . ?
C56C C55C C51C 121.8(14) . . ?
C64C C55C C51C 118.2(14) . . ?
C55C C56C C61C 120.0 . . ?
C55C C56C C54C 118.7(14) . . ?
C61C C56C C54C 121.1(14) . . ?
C62C C61C C56C 120.0 . . ?
C62C C61C H61C 120.0 . . ?
C56C C61C H61C 120.0 . . ?
C63C C62C C61C 120.0 . . ?
C63C C62C H62E 120.0 . . ?
C61C C62C H62E 120.0 . . ?
C64C C63C C62C 120.0 . . ?
C64C C63C H63C 120.0 . . ?
C62C C63C H63C 120.0 . . ?
C63C C64C C55C 120.0 . . ?
C63C C64C H64E 120.0 . . ?
C55C C64C H64E 120.0 . . ?
F13 B11 F15 111.6(13) . . ?
F13 B11 F14 111.4(12) . . ?
F15 B11 F14 106.5(14) . . ?
F13 B11 F12 109.6(13) . . ?
F15 B11 F12 109.4(12) . . ?
F14 B11 F12 108.2(12) . . ?
F24 B21 F25 109.6(14) . . ?
F24 B21 F23 109.7(12) . . ?
F25 B21 F23 109.0(12) . . ?
F24 B21 F22 110.7(12) . . ?
F25 B21 F22 109.4(11) . . ?
F23 B21 F22 108.5(12) . . ?
F34 B31 F35 115.6(15) . . ?
F34 B31 F33 108.9(12) . . ?
F35 B31 F33 110.3(12) . . ?
F34 B31 F32 107.0(12) . . ?
F35 B31 F32 107.5(12) . . ?
F33 B31 F32 107.0(12) . . ?
F42 B41 F45 110.0(13) . . ?
F42 B41 F43 110.9(14) . . ?
F45 B41 F43 111.0(14) . . ?
F42 B41 F44 110.9(14) . . ?
F45 B41 F44 106.0(16) . . ?
F43 B41 F44 108.0(13) . . ?
F55 B51 F53 109.6(14) . . ?
F55 B51 F52 110.5(14) . . ?
F53 B51 F52 110.8(14) . . ?
F55 B51 F54 106.0(17) . . ?
F53 B51 F54 109.9(14) . . ?
F52 B51 F54 110.0(14) . . ?
F63 B61 F62 111.5(16) . . ?
F63 B61 F65 109.5(14) . . ?
F62 B61 F65 108.1(14) . . ?
F63 B61 F64 106.9(14) . . ?
F62 B61 F64 107.9(14) . . ?
F65 B61 F64 113(2) . . ?
F73 B71 F72 115.0(14) . . ?
F73 B71 F75 114.1(15) . . ?
F72 B71 F75 110.1(14) . . ?
F73 B71 F74 112.9(15) . . ?
F72 B71 F74 112.2(15) . . ?
F75 B71 F74 90.0(16) . . ?
F82 B81 F85 110.5(13) . . ?
F82 B81 F84 109.2(13) . . ?
F85 B81 F84 109.8(16) . . ?
F82 B81 F83 108.4(13) . . ?
F85 B81 F83 110.2(13) . . ?
F84 B81 F83 108.7(13) . . ?
F94 B91 F92 108.4(14) . . ?
F94 B91 F95 120(2) . . ?
F92 B91 F95 107.0(14) . . ?
F94 B91 F93 106.2(14) . . ?
F92 B91 F93 106.8(16) . . ?
F95 B91 F93 107.8(14) . . ?
F103 B101 F104 110.0(14) . . ?
F103 B101 F102 111.0(15) . . ?
F104 B101 F102 108.7(14) . . ?
F103 B101 F105 107.5(14) . . ?
F104 B101 F105 111.7(18) . . ?
F102 B101 F105 108.0(14) . . ?
F113 B111 F114 110.5(15) . . ?
F113 B111 F115 107.7(14) . . ?
F114 B111 F115 111(2) . . ?
F113 B111 F112 110.4(16) . . ?
F114 B111 F112 108.2(14) . . ?
F115 B111 F112 108.6(14) . . ?
F123 B121 F124 110.4(14) . . ?
F123 B121 F125 106.6(14) . . ?
F124 B121 F125 115(2) . . ?
F123 B121 F122 108.7(15) . . ?
F124 B121 F122 105.2(13) . . ?
F125 B121 F122 110.4(14) . . ?
C12S C11S H11A 109.5 . . ?
C12S C11S H11B 109.5 . . ?
H11A C11S H11B 109.5 . . ?
C12S C11S H11C 109.5 . . ?
H11A C11S H11C 109.5 . . ?
H11B C11S H11C 109.5 . . ?
N13S C12S C11S 176(3) . . ?
C22S C21S H21A 109.5 . . ?
C22S C21S H21B 109.5 . . ?
H21A C21S H21B 109.5 . . ?
C22S C21S H21C 109.5 . . ?
H21A C21S H21C 109.5 . . ?
H21B C21S H21C 109.5 . . ?
N23S C22S C21S 172(3) . . ?
C32S C31S H31A 109.5 . . ?
C32S C31S H31B 109.5 . . ?
H31A C31S H31B 109.5 . . ?
C32S C31S H31C 109.5 . . ?
H31A C31S H31C 109.5 . . ?
H31B C31S H31C 109.5 . . ?
N33S C32S C31S 168(3) . . ?
C42S C41S H41A 109.5 . . ?
C42S C41S H41B 109.5 . . ?
H41A C41S H41B 109.5 . . ?
C42S C41S H41C 109.5 . . ?
H41A C41S H41C 109.5 . . ?
H41B C41S H41C 109.5 . . ?
N43S C42S C41S 159(5) . . ?
C52S C51S H51A 109.5 . . ?
C52S C51S H51B 109.5 . . ?
H51A C51S H51B 109.5 . . ?
C52S C51S H51C 109.5 . . ?
H51A C51S H51C 109.5 . . ?
H51B C51S H51C 109.5 . . ?
N53S C52S C51S 179(3) . . ?
C62S C61S H61D 109.5 . . ?
C62S C61S H61E 109.5 . . ?
H61D C61S H61E 109.5 . . ?
C62S C61S H61F 109.5 . . ?
H61D C61S H61F 109.5 . . ?
H61E C61S H61F 109.5 . . ?
N63S C62S C61S 162(4) . . ?
C72S C71S H71A 109.5 . . ?
C72S C71S H71B 109.5 . . ?
H71A C71S H71B 109.5 . . ?
C72S C71S H71C 109.5 . . ?
H71A C71S H71C 109.5 . . ?
H71B C71S H71C 109.5 . . ?
N73S C72S C71S 164(3) . . ?
C82S C81S H81A 109.5 . . ?
C82S C81S H81B 109.5 . . ?
H81A C81S H81B 109.5 . . ?
C82S C81S H81C 109.5 . . ?
H81A C81S H81C 109.5 . . ?
H81B C81S H81C 109.5 . . ?
N83S C82S C81S 175(4) . . ?
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 N222 2.050(10) . ?
Ni1 N711 2.086(10) . ?
Ni1 N111 2.109(11) . ?
Ni1 N211 2.119(10) . ?
Ni1 N122 2.123(9) . ?
Ni1 N722 2.135(9) . ?
Ni2 N131 2.080(8) . ?
Ni2 N142 2.093(8) . ?
Ni2 N822 2.099(10) . ?
Ni2 N311 2.100(15) . ?
Ni2 N811 2.101(9) . ?
Ni2 N322 2.108(17) . ?
Ni3 N11A 2.078(10) . ?
Ni3 N231 2.083(9) . ?
Ni3 N242 2.111(10) . ?
Ni3 N22A 2.119(9) . ?
Ni3 N331 2.135(17) . ?
Ni3 N342 2.144(16) . ?
Ni4 N411 2.066(10) . ?
Ni4 N742 2.071(8) . ?
Ni4 N731 2.098(8) . ?
Ni4 N422 2.109(9) . ?
Ni4 N522 2.110(9) . ?
Ni4 N511 2.127(9) . ?
Ni5 N622 2.047(9) . ?
Ni5 N442 2.069(9) . ?
Ni5 N611 2.082(8) . ?
Ni5 N431 2.102(8) . ?
Ni5 N911 2.108(8) . ?
Ni5 N922 2.131(9) . ?
Ni6 N42C 2.057(11) . ?
Ni6 N631 2.085(11) . ?
Ni6 N642 2.086(10) . ?
Ni6 N31C 2.103(11) . ?
Ni6 N531 2.115(10) . ?
Ni6 N542 2.121(10) . ?
Ni7 N11B 2.050(8) . ?
Ni7 N942 2.060(9) . ?
Ni7 N22B 2.081(8) . ?
Ni7 N842 2.100(9) . ?
Ni7 N931 2.137(8) . ?
Ni7 N831 2.164(8) . ?
Ni8 N42B 2.041(10) . ?
Ni8 N11C 2.056(10) . ?
Ni8 N31A 2.072(9) . ?
Ni8 N22C 2.098(11) . ?
Ni8 N31B 2.121(11) . ?
Ni8 N42A 2.130(10) . ?
N111 C112 1.3900 . ?
N111 C116 1.3900 . ?
C112 C123 1.325(14) . ?
C112 C113 1.3900 . ?
C113 C114 1.3900 . ?
C113 H113 0.9500 . ?
C114 C115 1.3900 . ?
C114 H114 0.9500 . ?
C115 C116 1.3900 . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
N121 N122 1.4200 . ?
N121 C125 1.4200 . ?
N121 C126 1.47(2) . ?
N122 C123 1.4200 . ?
C123 C124 1.4200 . ?
C124 C125 1.4200 . ?
C124 H124 0.9500 . ?
C125 H125 0.9500 . ?
C126 C151 1.482(19) . ?
C126 H12A 0.9900 . ?
C126 H12B 0.9900 . ?
N131 C132 1.3900 . ?
N131 C136 1.3900 . ?
C132 C143 1.371(11) . ?
C132 C133 1.3900 . ?
C133 C134 1.3900 . ?
C133 H133 0.9500 . ?
C134 C135 1.3900 . ?
C134 H134 0.9500 . ?
C135 C136 1.3900 . ?
C135 H135 0.9500 . ?
C136 H136 0.9500 . ?
N141 C146 1.390(16) . ?
N141 N142 1.4200 . ?
N141 C145 1.4200 . ?
N142 C143 1.4200 . ?
C143 C144 1.4200 . ?
C144 C145 1.4200 . ?
C144 H144 0.9500 . ?
C145 H145 0.9500 . ?
C146 C154 1.490(19) . ?
C146 H14A 0.9900 . ?
C146 H14B 0.9900 . ?
C151 C152 1.3900 . ?
C151 C156 1.3900 . ?
C152 C153 1.3900 . ?
C152 H152 0.9500 . ?
C153 C154 1.3900 . ?
C153 H153 0.9500 . ?
C154 C155 1.3900 . ?
C155 C156 1.3900 . ?
C155 C161 1.392(14) . ?
C156 C164 1.390(13) . ?
C161 C162 1.388(14) . ?
C161 H161 0.9500 . ?
C162 C163 1.390(15) . ?
C162 H162 0.9500 . ?
C163 C164 1.379(15) . ?
C163 H163 0.9500 . ?
C164 H164 0.9500 . ?
N211 C216 1.3900 . ?
N211 C212 1.3900 . ?
C212 C223 1.355(13) . ?
C212 C213 1.3900 . ?
C213 C214 1.3900 . ?
C213 H213 0.9500 . ?
C214 C215 1.3900 . ?
C214 H214 0.9500 . ?
C215 C216 1.3900 . ?
C215 H215 0.9500 . ?
C216 H216 0.9500 . ?
N221 C226 1.42(2) . ?
N221 N222 1.4200 . ?
N221 C225 1.4200 . ?
N222 C223 1.4200 . ?
C223 C224 1.4200 . ?
C224 C225 1.4200 . ?
C224 H224 0.9500 . ?
C225 H225 0.9500 . ?
C226 C251 1.496(19) . ?
C226 H22A 0.9900 . ?
C226 H22B 0.9900 . ?
N231 C232 1.3900 . ?
N231 C236 1.3900 . ?
C232 C243 1.352(13) . ?
C232 C233 1.3900 . ?
C233 C234 1.3900 . ?
C233 H233 0.9500 . ?
C234 C235 1.3900 . ?
C234 H234 0.9500 . ?
C235 C236 1.3900 . ?
C235 H235 0.9500 . ?
C236 H236 0.9500 . ?
N241 C245 1.4200 . ?
N241 N242 1.4200 . ?
N241 C246 1.458(19) . ?
N242 C243 1.4200 . ?
C243 C244 1.4200 . ?
C244 C245 1.4200 . ?
C244 H244 0.9500 . ?
C245 H245 0.9500 . ?
C246 C254 1.492(18) . ?
C246 H24A 0.9900 . ?
C246 H24B 0.9900 . ?
C251 C252 1.3900 . ?
C251 C256 1.3900 . ?
C252 C253 1.3900 . ?
C252 H252 0.9500 . ?
C253 C254 1.3900 . ?
C253 H253 0.9500 . ?
C254 C255 1.3900 . ?
C255 C256 1.3900 . ?
C255 C261 1.408(14) . ?
C256 C264 1.401(14) . ?
C261 C262 1.387(15) . ?
C261 H261 0.9500 . ?
C262 C263 1.409(16) . ?
C262 H262 0.9500 . ?
C263 C264 1.399(15) . ?
C263 H263 0.9500 . ?
C264 H264 0.9500 . ?
N311 C312 1.32(2) . ?
N311 C316 1.37(2) . ?
C312 C313 1.36(2) . ?
C312 C323 1.36(2) . ?
C313 C314 1.34(2) . ?
C313 H313 0.9500 . ?
C314 C315 1.39(2) . ?
C314 H314 0.9500 . ?
C315 C316 1.36(2) . ?
C315 H315 0.9500 . ?
C316 H316 0.9500 . ?
N321 C325 1.31(2) . ?
N321 N322 1.334(19) . ?
N321 C326 1.43(2) . ?
N322 C323 1.39(2) . ?
C323 C324 1.42(2) . ?
C324 C325 1.39(2) . ?
C324 H324 0.9500 . ?
C325 H325 0.9500 . ?
C326 C351 1.561(17) . ?
C326 H32A 0.9900 . ?
C326 H32B 0.9900 . ?
N331 C336 1.27(2) . ?
N331 C332 1.36(2) . ?
C332 C333 1.31(3) . ?
C332 C343 1.45(3) . ?
C333 C334 1.35(3) . ?
C333 H333 0.9500 . ?
C334 C335 1.37(3) . ?
C334 H334 0.9500 . ?
C335 C336 1.43(3) . ?
C335 H335 0.9500 . ?
C336 H336 0.9500 . ?
N341 N342 1.337(18) . ?
N341 C345 1.38(2) . ?
N341 C346 1.43(2) . ?
N342 C343 1.29(2) . ?
C343 C344 1.39(3) . ?
C344 C345 1.29(2) . ?
C344 H344 0.9500 . ?
C345 H345 0.9500 . ?
C346 C354 1.546(18) . ?
C346 H34A 0.9900 . ?
C346 H34B 0.9900 . ?
C351 C352 1.3900 . ?
C351 C356 1.3900 . ?
C352 C353 1.3900 . ?
C352 H352 0.9500 . ?
C353 C354 1.3900 . ?
C353 H353 0.9500 . ?
C354 C355 1.3900 . ?
C355 C356 1.3900 . ?
C355 C361 1.403(14) . ?
C356 C364 1.407(13) . ?
C361 C362 1.383(15) . ?
C361 H361 0.9500 . ?
C362 C363 1.385(15) . ?
C362 H362 0.9500 . ?
C363 C364 1.379(14) . ?
C363 H363 0.9500 . ?
C364 H364 0.9500 . ?
N411 C412 1.3900 . ?
N411 C416 1.3900 . ?
C412 C423 1.323(13) . ?
C412 C413 1.3900 . ?
C413 C414 1.3900 . ?
C413 H413 0.9500 . ?
C414 C415 1.3900 . ?
C414 H414 0.9500 . ?
C415 C416 1.3900 . ?
C415 H415 0.9500 . ?
C416 H416 0.9500 . ?
N421 N422 1.4200 . ?
N421 C425 1.4200 . ?
N421 C426 1.424(19) . ?
N422 C423 1.4200 . ?
C423 C424 1.4200 . ?
C424 C425 1.4200 . ?
C424 H424 0.9500 . ?
C425 H425 0.9500 . ?
C426 C451 1.565(18) . ?
C426 H42A 0.9900 . ?
C426 H42B 0.9900 . ?
N431 C432 1.3900 . ?
N431 C436 1.3900 . ?
C432 C443 1.315(11) . ?
C432 C433 1.3900 . ?
C433 C434 1.3900 . ?
C433 H433 0.9500 . ?
C434 C435 1.3900 . ?
C434 H434 0.9500 . ?
C435 C436 1.3900 . ?
C435 H435 0.9500 . ?
C436 H436 0.9500 . ?
N441 C446 1.394(16) . ?
N441 N442 1.4200 . ?
N441 C445 1.4200 . ?
N442 C443 1.4200 . ?
C443 C444 1.4200 . ?
C444 C445 1.4200 . ?
C444 H444 0.9500 . ?
C445 H445 0.9500 . ?
C446 C454 1.505(18) . ?
C446 H44A 0.9900 . ?
C446 H44B 0.9900 . ?
C451 C452 1.3900 . ?
C451 C456 1.3900 . ?
C452 C453 1.3900 . ?
C452 H452 0.9500 . ?
C453 C454 1.3900 . ?
C453 H453 0.9500 . ?
C454 C455 1.3900 . ?
C455 C456 1.3900 . ?
C455 C461 1.407(13) . ?
C456 C464 1.414(13) . ?
C461 C462 1.363(14) . ?
C461 H461 0.9500 . ?
C462 C463 1.398(15) . ?
C462 H462 0.9500 . ?
C463 C464 1.380(14) . ?
C463 H463 0.9500 . ?
C464 H464 0.9500 . ?
N511 C512 1.3900 . ?
N511 C516 1.3900 . ?
C512 C523 1.359(12) . ?
C512 C513 1.3900 . ?
C513 C514 1.3900 . ?
C513 H513 0.9500 . ?
C514 C515 1.3900 . ?
C514 H514 0.9500 . ?
C515 C516 1.3900 . ?
C515 H515 0.9500 . ?
C516 H516 0.9500 . ?
N521 N522 1.4200 . ?
N521 C525 1.4200 . ?
N521 C526 1.50(2) . ?
N522 C523 1.4200 . ?
C523 C524 1.4200 . ?
C524 C525 1.4200 . ?
C524 H524 0.9500 . ?
C525 H525 0.9500 . ?
C526 C551 1.514(19) . ?
C526 H52A 0.9900 . ?
C526 H52B 0.9900 . ?
N531 C532 1.3900 . ?
N531 C536 1.3900 . ?
C532 C543 1.320(15) . ?
C532 C533 1.3900 . ?
C533 C534 1.3900 . ?
C533 H533 0.9500 . ?
C534 C535 1.3900 . ?
C534 H534 0.9500 . ?
C535 C536 1.3900 . ?
C535 H535 0.9500 . ?
C536 H536 0.9500 . ?
N541 C546 1.41(2) . ?
N541 N542 1.4200 . ?
N541 C545 1.4200 . ?
N542 C543 1.4200 . ?
C543 C544 1.4200 . ?
C544 C545 1.4200 . ?
C544 H544 0.9500 . ?
C545 H545 0.9500 . ?
C546 C554 1.549(19) . ?
C546 H54A 0.9900 . ?
C546 H54B 0.9900 . ?
C551 C552 1.3900 . ?
C551 C556 1.3900 . ?
C552 C553 1.3900 . ?
C552 H552 0.9500 . ?
C553 C554 1.3900 . ?
C553 H553 0.9500 . ?
C554 C555 1.3900 . ?
C555 C556 1.3900 . ?
C555 C561 1.409(14) . ?
C556 C564 1.383(14) . ?
C561 C562 1.369(15) . ?
C561 H561 0.9500 . ?
C562 C563 1.380(16) . ?
C562 H562 0.9500 . ?
C563 C564 1.389(15) . ?
C563 H563 0.9500 . ?
C564 H564 0.9500 . ?
N611 C612 1.3900 . ?
N611 C616 1.3900 . ?
C612 C623 1.338(11) . ?
C612 C613 1.3900 . ?
C613 C614 1.3900 . ?
C613 H613 0.9500 . ?
C614 C615 1.3900 . ?
C614 H614 0.9500 . ?
C615 C616 1.3900 . ?
C615 H615 0.9500 . ?
C616 H616 0.9500 . ?
N621 C626 1.364(16) . ?
N621 C625 1.4200 . ?
N621 N622 1.4200 . ?
N622 C623 1.4200 . ?
C623 C624 1.4200 . ?
C624 C625 1.4200 . ?
C624 H624 0.9500 . ?
C625 H625 0.9500 . ?
C626 C651 1.552(17) . ?
C626 H62A 0.9900 . ?
C626 H62B 0.9900 . ?
N631 C632 1.3900 . ?
N631 C636 1.3900 . ?
C632 C643 1.329(14) . ?
C632 C633 1.3900 . ?
C633 C634 1.3900 . ?
C633 H633 0.9500 . ?
C634 C635 1.3900 . ?
C634 H634 0.9500 . ?
C635 C636 1.3900 . ?
C635 H635 0.9500 . ?
C636 H636 0.9500 . ?
N641 C646 1.384(18) . ?
N641 N642 1.4200 . ?
N641 C645 1.4200 . ?
N642 C643 1.4200 . ?
C643 C644 1.4200 . ?
C644 C645 1.4200 . ?
C644 H644 0.9500 . ?
C645 H645 0.9500 . ?
C646 C654 1.502(18) . ?
C646 H64A 0.9900 . ?
C646 H64B 0.9900 . ?
C651 C652 1.3900 . ?
C651 C656 1.3900 . ?
C652 C653 1.3900 . ?
C652 H652 0.9500 . ?
C653 C654 1.3900 . ?
C653 H653 0.9500 . ?
C654 C655 1.3900 . ?
C655 C656 1.3900 . ?
C655 C661 1.401(13) . ?
C656 C664 1.408(13) . ?
C661 C662 1.376(14) . ?
C661 H661 0.9500 . ?
C662 C663 1.403(15) . ?
C662 H662 0.9500 . ?
C663 C664 1.389(14) . ?
C663 H663 0.9500 . ?
C664 H664 0.9500 . ?
N711 C712 1.3900 . ?
N711 C716 1.3900 . ?
C712 C723 1.335(13) . ?
C712 C713 1.3900 . ?
C713 C714 1.3900 . ?
C713 H713 0.9500 . ?
C714 C715 1.3900 . ?
C714 H714 0.9500 . ?
C715 C716 1.3900 . ?
C715 H715 0.9500 . ?
C716 H716 0.9500 . ?
N721 C726 1.39(2) . ?
N721 N722 1.4200 . ?
N721 C725 1.4200 . ?
N722 C723 1.4200 . ?
C723 C724 1.4200 . ?
C724 C725 1.4200 . ?
C724 H724 0.9500 . ?
C725 H725 0.9500 . ?
C726 C751 1.48(2) . ?
C726 H72A 0.9900 . ?
C726 H72B 0.9900 . ?
N731 C732 1.3900 . ?
N731 C736 1.3900 . ?
C732 C743 1.372(11) . ?
C732 C733 1.3900 . ?
C733 C734 1.3900 . ?
C733 H733 0.9500 . ?
C734 C735 1.3900 . ?
C734 H734 0.9500 . ?
C735 C736 1.3900 . ?
C735 H735 0.9500 . ?
C736 H736 0.9500 . ?
N741 C745 1.4200 . ?
N741 N742 1.4200 . ?
N741 C746 1.468(17) . ?
N742 C743 1.4200 . ?
C743 C744 1.4200 . ?
C744 C745 1.4200 . ?
C744 H744 0.9500 . ?
C745 H745 0.9500 . ?
C746 C754 1.40(2) . ?
C746 H74A 0.9900 . ?
C746 H74B 0.9900 . ?
C751 C752 1.3900 . ?
C751 C756 1.3900 . ?
C752 C753 1.3900 . ?
C752 H752 0.9500 . ?
C753 C754 1.3900 . ?
C753 H753 0.9500 . ?
C754 C755 1.3900 . ?
C755 C756 1.3900 . ?
C755 C761 1.428(13) . ?
C756 C764 1.393(13) . ?
C761 C762 1.397(14) . ?
C761 H761 0.9500 . ?
C762 C763 1.400(16) . ?
C762 H762 0.9500 . ?
C763 C764 1.371(14) . ?
C763 H763 0.9500 . ?
C764 H764 0.9500 . ?
N811 C812 1.3900 . ?
N811 C816 1.3900 . ?
C812 C823 1.355(12) . ?
C812 C813 1.3900 . ?
C813 C814 1.3900 . ?
C813 H813 0.9500 . ?
C814 C815 1.3900 . ?
C814 H814 0.9500 . ?
C815 C816 1.3900 . ?
C815 H815 0.9500 . ?
C816 H816 0.9500 . ?
N821 C826 1.414(16) . ?
N821 N822 1.4200 . ?
N821 C825 1.4200 . ?
N822 C823 1.4200 . ?
C823 C824 1.4200 . ?
C824 C825 1.4200 . ?
C824 H824 0.9500 . ?
C825 H825 0.9500 . ?
C826 C851 1.467(16) . ?
C826 H82A 0.9900 . ?
C826 H82B 0.9900 . ?
N831 C832 1.3900 . ?
N831 C836 1.3900 . ?
C832 C843 1.328(12) . ?
C832 C833 1.3900 . ?
C833 C834 1.3900 . ?
C833 H833 0.9500 . ?
C834 C835 1.3900 . ?
C834 H834 0.9500 . ?
C835 C836 1.3900 . ?
C835 H835 0.9500 . ?
C836 H836 0.9500 . ?
N841 N842 1.4200 . ?
N841 C845 1.4200 . ?
N841 C846 1.469(17) . ?
N842 C843 1.4200 . ?
C843 C844 1.4200 . ?
C844 C845 1.4200 . ?
C844 H844 0.9500 . ?
C845 H845 0.9500 . ?
C846 C854 1.535(16) . ?
C846 H84A 0.9900 . ?
C846 H84B 0.9900 . ?
C851 C852 1.3900 . ?
C851 C856 1.3900 . ?
C852 C853 1.3900 . ?
C852 H852 0.9500 . ?
C853 C854 1.3900 . ?
C853 H853 0.9500 . ?
C854 C855 1.3900 . ?
C855 C856 1.3900 . ?
C855 C861 1.423(13) . ?
C856 C864 1.420(13) . ?
C861 C862 1.389(14) . ?
C861 H861 0.9500 . ?
C862 C863 1.363(14) . ?
C862 H862 0.9500 . ?
C863 C864 1.375(14) . ?
C863 H863 0.9500 . ?
C864 H864 0.9500 . ?
N911 C912 1.3900 . ?
N911 C916 1.3900 . ?
C912 C923 1.359(11) . ?
C912 C913 1.3900 . ?
C913 C914 1.3900 . ?
C913 H913 0.9500 . ?
C914 C915 1.3900 . ?
C914 H914 0.9500 . ?
C915 C916 1.3900 . ?
C915 H915 0.9500 . ?
C916 H916 0.9500 . ?
N921 C925 1.4200 . ?
N921 N922 1.4200 . ?
N921 C926 1.480(17) . ?
N922 C923 1.4200 . ?
C923 C924 1.4200 . ?
C924 C925 1.4200 . ?
C924 H924 0.9500 . ?
C925 H925 0.9500 . ?
C926 C951 1.500(16) . ?
C926 H92A 0.9900 . ?
C926 H92B 0.9900 . ?
N931 C932 1.3900 . ?
N931 C936 1.3900 . ?
C932 C943 1.342(12) . ?
C932 C933 1.3900 . ?
C933 C934 1.3900 . ?
C933 H933 0.9500 . ?
C934 C935 1.3900 . ?
C934 H934 0.9500 . ?
C935 C936 1.3900 . ?
C935 H935 0.9500 . ?
C936 H936 0.9500 . ?
N941 C946 1.379(16) . ?
N941 N942 1.4200 . ?
N941 C945 1.4200 . ?
N942 C943 1.4200 . ?
C943 C944 1.4200 . ?
C944 C945 1.4200 . ?
C944 H944 0.9500 . ?
C945 H945 0.9500 . ?
C946 C954 1.583(17) . ?
C946 H94A 0.9900 . ?
C946 H94B 0.9900 . ?
C951 C952 1.3900 . ?
C951 C956 1.3900 . ?
C952 C953 1.3900 . ?
C952 H952 0.9500 . ?
C953 C954 1.3900 . ?
C953 H953 0.9500 . ?
C954 C955 1.3900 . ?
C955 C956 1.3900 . ?
C955 C964 1.414(13) . ?
C956 C961 1.407(13) . ?
C961 C962 1.387(14) . ?
C961 H961 0.9500 . ?
C962 C963 1.388(15) . ?
C962 H962 0.9500 . ?
C963 C964 1.375(14) . ?
C963 H963 0.9500 . ?
C964 H964 0.9500 . ?
N11A C12A 1.3900 . ?
N11A C16A 1.3900 . ?
C12A C23A 1.346(13) . ?
C12A C13A 1.3900 . ?
C13A C14A 1.3900 . ?
C13A H13A 0.9500 . ?
C14A C15A 1.3900 . ?
C14A H14C 0.9500 . ?
C15A C16A 1.3900 . ?
C15A H15A 0.9500 . ?
C16A H16A 0.9500 . ?
N21A C26A 1.418(18) . ?
N21A C25A 1.4200 . ?
N21A N22A 1.4200 . ?
N22A C23A 1.4200 . ?
C23A C24A 1.4200 . ?
C24A C25A 1.4200 . ?
C24A H24C 0.9500 . ?
C25A H25A 0.9500 . ?
C26A C51A 1.52(2) . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
N31A C32A 1.3900 . ?
N31A C36A 1.3900 . ?
C32A C43A 1.378(14) . ?
C32A C33A 1.3900 . ?
C33A C34A 1.3900 . ?
C33A H33A 0.9500 . ?
C34A C35A 1.3900 . ?
C34A H34C 0.9500 . ?
C35A C36A 1.3900 . ?
C35A H35A 0.9500 . ?
C36A H36A 0.9500 . ?
N41A C46A 1.39(2) . ?
N41A C45A 1.4200 . ?
N41A N42A 1.4200 . ?
N42A C43A 1.4200 . ?
C43A C44A 1.4200 . ?
C44A C45A 1.4200 . ?
C44A H44C 0.9500 . ?
C45A H45A 0.9500 . ?
C46A C54A 1.50(2) . ?
C46A H46A 0.9900 . ?
C46A H46B 0.9900 . ?
C51A C52A 1.3900 . ?
C51A C56A 1.3900 . ?
C52A C53A 1.3900 . ?
C52A H52C 0.9500 . ?
C53A C54A 1.3900 . ?
C53A H53A 0.9500 . ?
C54A C55A 1.3900 . ?
C55A C56A 1.3900 . ?
C55A C61A 1.400(14) . ?
C56A C64A 1.425(14) . ?
C61A C62A 1.367(15) . ?
C61A H61A 0.9500 . ?
C62A C63A 1.396(16) . ?
C62A H62C 0.9500 . ?
C63A C64A 1.380(15) . ?
C63A H63A 0.9500 . ?
C64A H64C 0.9500 . ?
N11B C12B 1.3900 . ?
N11B C16B 1.3900 . ?
C12B C23B 1.361(11) . ?
C12B C13B 1.3900 . ?
C13B C14B 1.3900 . ?
C13B H13B 0.9500 . ?
C14B C15B 1.3900 . ?
C14B H14D 0.9500 . ?
C15B C16B 1.3900 . ?
C15B H15B 0.9500 . ?
C16B H16B 0.9500 . ?
N21B C26B 1.343(16) . ?
N21B C25B 1.4200 . ?
N21B N22B 1.4200 . ?
N22B C23B 1.4200 . ?
C23B C24B 1.4200 . ?
C24B C25B 1.4200 . ?
C24B H24D 0.9500 . ?
C25B H25B 0.9500 . ?
C26B C51B 1.521(18) . ?
C26B H26C 0.9900 . ?
C26B H26D 0.9900 . ?
N31B C32B 1.3900 . ?
N31B C36B 1.3900 . ?
C32B C43B 1.339(15) . ?
C32B C33B 1.3900 . ?
C33B C34B 1.3900 . ?
C33B H33B 0.9500 . ?
C34B C35B 1.3900 . ?
C34B H34D 0.9500 . ?
C35B C36B 1.3900 . ?
C35B H35B 0.9500 . ?
C36B H36B 0.9500 . ?
N41B C46B 1.40(2) . ?
N41B C45B 1.4200 . ?
N41B N42B 1.4200 . ?
N42B C43B 1.4200 . ?
C43B C44B 1.4200 . ?
C44B C45B 1.4200 . ?
C44B H44D 0.9500 . ?
C45B H45B 0.9500 . ?
C46B C54B 1.521(19) . ?
C46B H46C 0.9900 . ?
C46B H46D 0.9900 . ?
C51B C52B 1.3900 . ?
C51B C56B 1.3900 . ?
C52B C53B 1.3900 . ?
C52B H52D 0.9500 . ?
C53B C54B 1.3900 . ?
C53B H53B 0.9500 . ?
C54B C55B 1.3900 . ?
C55B C56B 1.3900 . ?
C55B C61B 1.407(14) . ?
C56B C64B 1.413(14) . ?
C61B C62B 1.385(15) . ?
C61B H61B 0.9500 . ?
C62B C63B 1.375(15) . ?
C62B H62D 0.9500 . ?
C63B C64B 1.372(14) . ?
C63B H63B 0.9500 . ?
C64B H64D 0.9500 . ?
N11C C12C 1.3900 . ?
N11C C16C 1.3900 . ?
C12C C23C 1.303(14) . ?
C12C C13C 1.3900 . ?
C13C C14C 1.3900 . ?
C13C H13C 0.9500 . ?
C14C C15C 1.3900 . ?
C14C H14E 0.9500 . ?
C15C C16C 1.3900 . ?
C15C H15C 0.9500 . ?
C16C H16C 0.9500 . ?
N21C C26C 1.36(2) . ?
N21C C25C 1.4200 . ?
N21C N22C 1.4200 . ?
N22C C23C 1.4200 . ?
C23C C24C 1.4200 . ?
C24C C25C 1.4200 . ?
C24C H24E 0.9500 . ?
C25C H25C 0.9500 . ?
C26C C51C 1.47(2) . ?
C26C H26E 0.9900 . ?
C26C H26F 0.9900 . ?
N31C C32C 1.3900 . ?
N31C C36C 1.3900 . ?
C32C C43C 1.295(17) . ?
C32C C33C 1.3900 . ?
C33C C34C 1.3900 . ?
C33C H33C 0.9500 . ?
C34C C35C 1.3900 . ?
C34C H34E 0.9500 . ?
C35C C36C 1.3900 . ?
C35C H35C 0.9500 . ?
C36C H36C 0.9500 . ?
N41C C45C 1.4200 . ?
N41C N42C 1.4200 . ?
N41C C46C 1.49(2) . ?
N42C C43C 1.4200 . ?
C43C C44C 1.4200 . ?
C44C C45C 1.4200 . ?
C44C H44E 0.9500 . ?
C45C H45C 0.9500 . ?
C46C C54C 1.51(2) . ?
C46C H46E 0.9900 . ?
C46C H46F 0.9900 . ?
C51C C52C 1.403(15) . ?
C51C C55C 1.404(14) . ?
C52C C53C 1.398(15) . ?
C52C H52E 0.9500 . ?
C53C C54C 1.372(15) . ?
C53C H53C 0.9500 . ?
C54C C56C 1.396(15) . ?
C55C C56C 1.3900 . ?
C55C C64C 1.3900 . ?
C56C C61C 1.3900 . ?
C61C C62C 1.3900 . ?
C61C H61C 0.9500 . ?
C62C C63C 1.3900 . ?
C62C H62E 0.9500 . ?
C63C C64C 1.3900 . ?
C63C H63C 0.9500 . ?
C64C H64E 0.9500 . ?
B11 F13 1.350(15) . ?
B11 F15 1.369(15) . ?
B11 F14 1.388(16) . ?
B11 F12 1.389(15) . ?
B21 F24 1.369(15) . ?
B21 F25 1.383(15) . ?
B21 F23 1.392(15) . ?
B21 F22 1.401(15) . ?
B31 F34 1.370(15) . ?
B31 F35 1.377(15) . ?
B31 F33 1.392(15) . ?
B31 F32 1.409(15) . ?
B41 F42 1.351(16) . ?
B41 F45 1.363(16) . ?
B41 F43 1.365(16) . ?
B41 F44 1.378(17) . ?
B51 F55 1.384(17) . ?
B51 F53 1.393(17) . ?
B51 F52 1.399(17) . ?
B51 F54 1.404(17) . ?
B61 F63 1.344(17) . ?
B61 F62 1.365(17) . ?
B61 F65 1.391(18) . ?
B61 F64 1.407(17) . ?
B71 F73 1.336(17) . ?
B71 F72 1.361(17) . ?
B71 F75 1.373(18) . ?
B71 F74 1.380(18) . ?
B81 F82 1.343(16) . ?
B81 F85 1.356(16) . ?
B81 F84 1.384(16) . ?
B81 F83 1.387(16) . ?
B91 F94 1.352(18) . ?
B91 F92 1.363(18) . ?
B91 F95 1.364(17) . ?
B91 F93 1.382(18) . ?
B101 F103 1.359(17) . ?
B101 F104 1.361(17) . ?
B101 F102 1.367(17) . ?
B101 F105 1.367(17) . ?
B111 F113 1.338(18) . ?
B111 F114 1.358(18) . ?
B111 F115 1.365(18) . ?
B111 F112 1.372(18) . ?
B121 F123 1.353(17) . ?
B121 F124 1.358(17) . ?
B121 F125 1.362(17) . ?
B121 F122 1.364(17) . ?
C11S C12S 1.445(16) . ?
C11S H11A 0.9800 . ?
C11S H11B 0.9800 . ?
C11S H11C 0.9800 . ?
C12S N13S 1.161(15) . ?
C21S C22S 1.454(17) . ?
C21S H21A 0.9800 . ?
C21S H21B 0.9800 . ?
C21S H21C 0.9800 . ?
C22S N23S 1.122(16) . ?
C31S C32S 1.453(18) . ?
C31S H31A 0.9800 . ?
C31S H31B 0.9800 . ?
C31S H31C 0.9800 . ?
C32S N33S 1.128(17) . ?
C41S C42S 1.473(18) . ?
C41S H41A 0.9800 . ?
C41S H41B 0.9800 . ?
C41S H41C 0.9800 . ?
C42S N43S 1.169(19) . ?
C51S C52S 1.458(17) . ?
C51S H51A 0.9800 . ?
C51S H51B 0.9800 . ?
C51S H51C 0.9800 . ?
C52S N53S 1.136(16) . ?
C61S C62S 1.449(18) . ?
C61S H61D 0.9800 . ?
C61S H61E 0.9800 . ?
C61S H61F 0.9800 . ?
C62S N63S 1.165(18) . ?
C71S C72S 1.420(16) . ?
C71S H71A 0.9800 . ?
C71S H71B 0.9800 . ?
C71S H71C 0.9800 . ?
C72S N73S 1.112(15) . ?
C81S C82S 1.456(17) . ?
C81S H81A 0.9800 . ?
C81S H81B 0.9800 . ?
C81S H81C 0.9800 . ?
C82S N83S 1.145(17) . ?
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
N222 Ni1 N111 C112 91.2(7) . . . . ?
N711 Ni1 N111 C112 -93.1(7) . . . . ?
N211 Ni1 N111 C112 52(9) . . . . ?
N122 Ni1 N111 C112 0.1(6) . . . . ?
N722 Ni1 N111 C112 -170.2(7) . . . . ?
N222 Ni1 N111 C116 -104.6(8) . . . . ?
N711 Ni1 N111 C116 71.1(8) . . . . ?
N211 Ni1 N111 C116 -143(9) . . . . ?
N122 Ni1 N111 C116 164.3(8) . . . . ?
N722 Ni1 N111 C116 -6.0(8) . . . . ?
C116 N111 C112 C123 -175.4(13) . . . . ?
Ni1 N111 C112 C123 -10.5(12) . . . . ?
C116 N111 C112 C113 0.0 . . . . ?
Ni1 N111 C112 C113 164.9(8) . . . . ?
C123 C112 C113 C114 174.9(15) . . . . ?
N111 C112 C113 C114 0.0 . . . . ?
C112 C113 C114 C115 0.0 . . . . ?
C113 C114 C115 C116 0.0 . . . . ?
C114 C115 C116 N111 0.0 . . . . ?
C112 N111 C116 C115 0.0 . . . . ?
Ni1 N111 C116 C115 -163.3(9) . . . . ?
C125 N121 N122 C123 0.0 . . . . ?
C126 N121 N122 C123 -172.5(13) . . . . ?
C125 N121 N122 Ni1 -165.8(11) . . . . ?
C126 N121 N122 Ni1 21.8(16) . . . . ?
N222 Ni1 N122 C123 -91.0(7) . . . . ?
N711 Ni1 N122 C123 95.2(7) . . . . ?
N111 Ni1 N122 C123 9.2(6) . . . . ?
N211 Ni1 N122 C123 -168.1(7) . . . . ?
N722 Ni1 N122 C123 59(2) . . . . ?
N222 Ni1 N122 N121 74.7(11) . . . . ?
N711 Ni1 N122 N121 -99.1(11) . . . . ?
N111 Ni1 N122 N121 174.9(11) . . . . ?
N211 Ni1 N122 N121 -2.4(11) . . . . ?
N722 Ni1 N122 N121 -135(2) . . . . ?
N111 C112 C123 N122 20.5(14) . . . . ?
C113 C112 C123 N122 -154.6(9) . . . . ?
N111 C112 C123 C124 -172.2(9) . . . . ?
C113 C112 C123 C124 12.6(18) . . . . ?
N121 N122 C123 C112 169.9(14) . . . . ?
Ni1 N122 C123 C112 -19.4(12) . . . . ?
N121 N122 C123 C124 0.0 . . . . ?
Ni1 N122 C123 C124 170.8(7) . . . . ?
C112 C123 C124 C125 -168.5(16) . . . . ?
N122 C123 C124 C125 0.0 . . . . ?
C123 C124 C125 N121 0.0 . . . . ?
N122 N121 C125 C124 0.0 . . . . ?
C126 N121 C125 C124 170.7(16) . . . . ?
N122 N121 C126 C151 -99.2(14) . . . . ?
C125 N121 C126 C151 90.8(17) . . . . ?
N142 Ni2 N131 C132 -4.4(6) . . . . ?
N822 Ni2 N131 C132 -102.9(6) . . . . ?
N311 Ni2 N131 C132 69(6) . . . . ?
N811 Ni2 N131 C132 -180.0(6) . . . . ?
N322 Ni2 N131 C132 86.8(6) . . . . ?
N142 Ni2 N131 C136 170.7(7) . . . . ?
N822 Ni2 N131 C136 72.2(7) . . . . ?
N311 Ni2 N131 C136 -116(6) . . . . ?
N811 Ni2 N131 C136 -4.9(7) . . . . ?
N322 Ni2 N131 C136 -98.1(7) . . . . ?
C136 N131 C132 C143 -173.2(11) . . . . ?
Ni2 N131 C132 C143 2.2(10) . . . . ?
C136 N131 C132 C133 0.0 . . . . ?
Ni2 N131 C132 C133 175.4(7) . . . . ?
C143 C132 C133 C134 172.9(11) . . . . ?
N131 C132 C133 C134 0.0 . . . . ?
C132 C133 C134 C135 0.0 . . . . ?
C133 C134 C135 C136 0.0 . . . . ?
C134 C135 C136 N131 0.0 . . . . ?
C132 N131 C136 C135 0.0 . . . . ?
Ni2 N131 C136 C135 -174.8(8) . . . . ?
C146 N141 N142 C143 172.8(14) . . . . ?
C145 N141 N142 C143 0.0 . . . . ?
C146 N141 N142 Ni2 -5.0(17) . . . . ?
C145 N141 N142 Ni2 -177.8(12) . . . . ?
N131 Ni2 N142 C143 5.8(6) . . . . ?
N822 Ni2 N142 C143 94.0(7) . . . . ?
N311 Ni2 N142 C143 -169.4(7) . . . . ?
N811 Ni2 N142 C143 37(4) . . . . ?
N322 Ni2 N142 C143 -92.0(7) . . . . ?
N131 Ni2 N142 N141 -176.4(11) . . . . ?
N822 Ni2 N142 N141 -88.3(10) . . . . ?
N311 Ni2 N142 N141 8.4(12) . . . . ?
N811 Ni2 N142 N141 -145(3) . . . . ?
N322 Ni2 N142 N141 85.8(11) . . . . ?
N131 C132 C143 N142 3.0(12) . . . . ?
C133 C132 C143 N142 -170.1(7) . . . . ?
N131 C132 C143 C144 176.1(9) . . . . ?
C133 C132 C143 C144 3.1(17) . . . . ?
N141 N142 C143 C132 175.0(12) . . . . ?
Ni2 N142 C143 C132 -6.6(10) . . . . ?
N141 N142 C143 C144 0.0 . . . . ?
Ni2 N142 C143 C144 178.4(8) . . . . ?
C132 C143 C144 C145 -173.6(15) . . . . ?
N142 C143 C144 C145 0.0 . . . . ?
C143 C144 C145 N141 0.0 . . . . ?
C146 N141 C145 C144 -172.2(15) . . . . ?
N142 N141 C145 C144 0.0 . . . . ?
N142 N141 C146 C154 -87.3(16) . . . . ?
C145 N141 C146 C154 83.9(17) . . . . ?
N121 C126 C151 C152 -3.9(19) . . . . ?
N121 C126 C151 C156 171.3(11) . . . . ?
C156 C151 C152 C153 0.0 . . . . ?
C126 C151 C152 C153 175.0(13) . . . . ?
C151 C152 C153 C154 0.0 . . . . ?
C152 C153 C154 C155 0.0 . . . . ?
C152 C153 C154 C146 -179.1(12) . . . . ?
N141 C146 C154 C155 167.4(10) . . . . ?
N141 C146 C154 C153 -13.5(18) . . . . ?
C153 C154 C155 C156 0.0 . . . . ?
C146 C154 C155 C156 179.1(12) . . . . ?
C153 C154 C155 C161 -175.8(13) . . . . ?
C146 C154 C155 C161 3.3(15) . . . . ?
C154 C155 C156 C151 0.0 . . . . ?
C161 C155 C156 C151 175.9(13) . . . . ?
C154 C155 C156 C164 174.2(13) . . . . ?
C161 C155 C156 C164 -9.9(14) . . . . ?
C152 C151 C156 C155 0.0 . . . . ?
C126 C151 C156 C155 -175.3(12) . . . . ?
C152 C151 C156 C164 -174.3(12) . . . . ?
C126 C151 C156 C164 10.4(14) . . . . ?
C156 C155 C161 C162 9(2) . . . . ?
C154 C155 C161 C162 -174.9(12) . . . . ?
C155 C161 C162 C163 -7(3) . . . . ?
C161 C162 C163 C164 5(3) . . . . ?
C162 C163 C164 C156 -6(3) . . . . ?
C155 C156 C164 C163 8(2) . . . . ?
C151 C156 C164 C163 -177.5(13) . . . . ?
N222 Ni1 N211 C216 169.6(7) . . . . ?
N711 Ni1 N211 C216 -5.8(7) . . . . ?
N111 Ni1 N211 C216 -151(9) . . . . ?
N122 Ni1 N211 C216 -99.4(6) . . . . ?
N722 Ni1 N211 C216 71.4(6) . . . . ?
N222 Ni1 N211 C212 -2.5(5) . . . . ?
N711 Ni1 N211 C212 -177.9(6) . . . . ?
N111 Ni1 N211 C212 37(9) . . . . ?
N122 Ni1 N211 C212 88.5(6) . . . . ?
N722 Ni1 N211 C212 -100.8(6) . . . . ?
C216 N211 C212 C223 -173.2(10) . . . . ?
Ni1 N211 C212 C223 -0.7(9) . . . . ?
C216 N211 C212 C213 0.0 . . . . ?
Ni1 N211 C212 C213 172.5(6) . . . . ?
C223 C212 C213 C214 172.6(11) . . . . ?
N211 C212 C213 C214 0.0 . . . . ?
C212 C213 C214 C215 0.0 . . . . ?
C213 C214 C215 C216 0.0 . . . . ?
C214 C215 C216 N211 0.0 . . . . ?
C212 N211 C216 C215 0.0 . . . . ?
Ni1 N211 C216 C215 -171.8(7) . . . . ?
C226 N221 N222 C223 177.9(14) . . . . ?
C225 N221 N222 C223 0.0 . . . . ?
C226 N221 N222 Ni1 4.4(16) . . . . ?
C225 N221 N222 Ni1 -173.5(10) . . . . ?
N711 Ni1 N222 N221 -149(3) . . . . ?
N111 Ni1 N222 N221 0.5(10) . . . . ?
N211 Ni1 N222 N221 178.4(9) . . . . ?
N122 Ni1 N222 N221 79.3(9) . . . . ?
N722 Ni1 N222 N221 -94.5(9) . . . . ?
N711 Ni1 N222 C223 38(4) . . . . ?
N111 Ni1 N222 C223 -172.6(7) . . . . ?
N211 Ni1 N222 C223 5.2(6) . . . . ?
N122 Ni1 N222 C223 -93.8(7) . . . . ?
N722 Ni1 N222 C223 92.4(7) . . . . ?
C213 C212 C223 N222 -167.6(7) . . . . ?
N211 C212 C223 N222 5.3(11) . . . . ?
C213 C212 C223 C224 9.0(16) . . . . ?
N211 C212 C223 C224 -178.2(8) . . . . ?
N221 N222 C223 C212 177.4(11) . . . . ?
Ni1 N222 C223 C212 -7.6(10) . . . . ?
N221 N222 C223 C224 0.0 . . . . ?
Ni1 N222 C223 C224 175.0(8) . . . . ?
C212 C223 C224 C225 -176.7(14) . . . . ?
N222 C223 C224 C225 0.0 . . . . ?
C223 C224 C225 N221 0.0 . . . . ?
C226 N221 C225 C224 -177.9(14) . . . . ?
N222 N221 C225 C224 0.0 . . . . ?
N222 N221 C226 C251 -96.6(16) . . . . ?
C225 N221 C226 C251 80.9(18) . . . . ?
N11A Ni3 N231 C232 -98.6(7) . . . . ?
N242 Ni3 N231 C232 -5.2(6) . . . . ?
N22A Ni3 N231 C232 -176.8(6) . . . . ?
N331 Ni3 N231 C232 53(13) . . . . ?
N342 Ni3 N231 C232 85.5(7) . . . . ?
N11A Ni3 N231 C236 78.8(7) . . . . ?
N242 Ni3 N231 C236 172.1(7) . . . . ?
N22A Ni3 N231 C236 0.5(7) . . . . ?
N331 Ni3 N231 C236 -130(13) . . . . ?
N342 Ni3 N231 C236 -97.2(7) . . . . ?
C236 N231 C232 C243 -179.3(11) . . . . ?
Ni3 N231 C232 C243 -1.8(10) . . . . ?
C236 N231 C232 C233 0.0 . . . . ?
Ni3 N231 C232 C233 177.5(7) . . . . ?
C243 C232 C233 C234 179.2(12) . . . . ?
N231 C232 C233 C234 0.0 . . . . ?
C232 C233 C234 C235 0.0 . . . . ?
C233 C234 C235 C236 0.0 . . . . ?
C234 C235 C236 N231 0.0 . . . . ?
C232 N231 C236 C235 0.0 . . . . ?
Ni3 N231 C236 C235 -177.2(8) . . . . ?
C245 N241 N242 C243 0.0 . . . . ?
C246 N241 N242 C243 178.7(13) . . . . ?
C245 N241 N242 Ni3 -172.7(11) . . . . ?
C246 N241 N242 Ni3 5.9(16) . . . . ?
N11A Ni3 N242 C243 101.2(6) . . . . ?
N231 Ni3 N242 C243 10.8(6) . . . . ?
N22A Ni3 N242 C243 56(3) . . . . ?
N331 Ni3 N242 C243 -166.8(7) . . . . ?
N342 Ni3 N242 C243 -89.3(7) . . . . ?
N11A Ni3 N242 N241 -86.2(10) . . . . ?
N231 Ni3 N242 N241 -176.6(10) . . . . ?
N22A Ni3 N242 N241 -131(2) . . . . ?
N331 Ni3 N242 N241 5.8(11) . . . . ?
N342 Ni3 N242 N241 83.2(10) . . . . ?
N231 C232 C243 N242 12.0(13) . . . . ?
C233 C232 C243 N242 -167.2(7) . . . . ?
N231 C232 C243 C244 177.7(8) . . . . ?
C233 C232 C243 C244 -1.5(16) . . . . ?
N241 N242 C243 C232 169.0(12) . . . . ?
Ni3 N242 C243 C232 -15.9(11) . . . . ?
N241 N242 C243 C244 0.0 . . . . ?
Ni3 N242 C243 C244 175.1(7) . . . . ?
C232 C243 C244 C245 -166.7(15) . . . . ?
N242 C243 C244 C245 0.0 . . . . ?
N242 N241 C245 C244 0.0 . . . . ?
C246 N241 C245 C244 -178.4(15) . . . . ?
C243 C244 C245 N241 0.0 . . . . ?
C245 N241 C246 C254 85.6(17) . . . . ?
N242 N241 C246 C254 -92.7(15) . . . . ?
N221 C226 C251 C252 -19(2) . . . . ?
N221 C226 C251 C256 163.4(12) . . . . ?
C256 C251 C252 C253 0.0 . . . . ?
C226 C251 C252 C253 -178.0(14) . . . . ?
C251 C252 C253 C254 0.0 . . . . ?
C252 C253 C254 C255 0.0 . . . . ?
C252 C253 C254 C246 175.5(14) . . . . ?
N241 C246 C254 C253 -8(2) . . . . ?
N241 C246 C254 C255 167.9(11) . . . . ?
C253 C254 C255 C256 0.0 . . . . ?
C246 C254 C255 C256 -175.7(13) . . . . ?
C253 C254 C255 C261 -171.8(15) . . . . ?
C246 C254 C255 C261 12.5(16) . . . . ?
C254 C255 C256 C251 0.0 . . . . ?
C261 C255 C256 C251 172.0(15) . . . . ?
C254 C255 C256 C264 175.6(16) . . . . ?
C261 C255 C256 C264 -12.4(17) . . . . ?
C252 C251 C256 C255 0.0 . . . . ?
C226 C251 C256 C255 178.1(14) . . . . ?
C252 C251 C256 C264 -175.7(16) . . . . ?
C226 C251 C256 C264 2.4(17) . . . . ?
C256 C255 C261 C262 8(3) . . . . ?
C254 C255 C261 C262 -179.8(16) . . . . ?
C255 C261 C262 C263 -2(3) . . . . ?
C261 C262 C263 C264 -1(3) . . . . ?
C262 C263 C264 C256 -3(3) . . . . ?
C255 C256 C264 C263 10(3) . . . . ?
C251 C256 C264 C263 -174.5(16) . . . . ?
N131 Ni2 N311 C312 15(7) . . . . ?
N142 Ni2 N311 C312 88.0(13) . . . . ?
N822 Ni2 N311 C312 -172.7(13) . . . . ?
N811 Ni2 N311 C312 -95.8(13) . . . . ?
N322 Ni2 N311 C312 -2.6(13) . . . . ?
N131 Ni2 N311 C316 -174(5) . . . . ?
N142 Ni2 N311 C316 -101.2(14) . . . . ?
N822 Ni2 N311 C316 -1.9(14) . . . . ?
N811 Ni2 N311 C316 75.0(14) . . . . ?
N322 Ni2 N311 C316 168.2(15) . . . . ?
C316 N311 C312 C313 -7(3) . . . . ?
Ni2 N311 C312 C313 163.8(13) . . . . ?
C316 N311 C312 C323 -171.8(16) . . . . ?
Ni2 N311 C312 C323 -1(2) . . . . ?
N311 C312 C313 C314 10(3) . . . . ?
C323 C312 C313 C314 173.1(18) . . . . ?
C312 C313 C314 C315 -7(3) . . . . ?
C313 C314 C315 C316 1(3) . . . . ?
C314 C315 C316 N311 1(3) . . . . ?
C312 N311 C316 C315 2(3) . . . . ?
Ni2 N311 C316 C315 -168.8(13) . . . . ?
C325 N321 N322 C323 -1(2) . . . . ?
C326 N321 N322 C323 -172.6(14) . . . . ?
C325 N321 N322 Ni2 -174.3(14) . . . . ?
C326 N321 N322 Ni2 14(3) . . . . ?
N131 Ni2 N322 N321 0(2) . . . . ?
N142 Ni2 N322 N321 78.4(19) . . . . ?
N822 Ni2 N322 N321 -130(2) . . . . ?
N311 Ni2 N322 N321 178(2) . . . . ?
N811 Ni2 N322 N321 -95.0(19) . . . . ?
N131 Ni2 N322 C323 -173.4(11) . . . . ?
N142 Ni2 N322 C323 -94.5(11) . . . . ?
N822 Ni2 N322 C323 57(3) . . . . ?
N311 Ni2 N322 C323 5.1(11) . . . . ?
N811 Ni2 N322 C323 92.1(11) . . . . ?
N311 C312 C323 N322 6(3) . . . . ?
C313 C312 C323 N322 -158.5(17) . . . . ?
N311 C312 C323 C324 -178.7(18) . . . . ?
C313 C312 C323 C324 17(3) . . . . ?
N321 N322 C323 C312 176.8(16) . . . . ?
Ni2 N322 C323 C312 -8(2) . . . . ?
N321 N322 C323 C324 0.2(19) . . . . ?
Ni2 N322 C323 C324 175.8(11) . . . . ?
C312 C323 C324 C325 -175.3(19) . . . . ?
N322 C323 C324 C325 1(2) . . . . ?
N322 N321 C325 C324 2(2) . . . . ?
C326 N321 C325 C324 172.1(16) . . . . ?
C323 C324 C325 N321 -1(2) . . . . ?
C325 N321 C326 C351 87(2) . . . . ?
N322 N321 C326 C351 -102.8(19) . . . . ?
N11A Ni3 N331 C336 -3.2(19) . . . . ?
N231 Ni3 N331 C336 -155(12) . . . . ?
N242 Ni3 N331 C336 -97.0(19) . . . . ?
N22A Ni3 N331 C336 74.9(19) . . . . ?
N342 Ni3 N331 C336 172(2) . . . . ?
N11A Ni3 N331 C332 -173.7(13) . . . . ?
N231 Ni3 N331 C332 35(14) . . . . ?
N242 Ni3 N331 C332 92.5(13) . . . . ?
N22A Ni3 N331 C332 -95.5(13) . . . . ?
N342 Ni3 N331 C332 2.0(13) . . . . ?
C336 N331 C332 C333 3(3) . . . . ?
Ni3 N331 C332 C333 174.3(16) . . . . ?
C336 N331 C332 C343 -172(2) . . . . ?
Ni3 N331 C332 C343 -1(2) . . . . ?
N331 C332 C333 C334 0(3) . . . . ?
C343 C332 C333 C334 174(2) . . . . ?
C332 C333 C334 C335 -2(4) . . . . ?
C333 C334 C335 C336 2(3) . . . . ?
C332 N331 C336 C335 -3(3) . . . . ?
Ni3 N331 C336 C335 -173.1(15) . . . . ?
C334 C335 C336 N331 0(3) . . . . ?
C345 N341 N342 C343 3(2) . . . . ?
C346 N341 N342 C343 -176.5(16) . . . . ?
C345 N341 N342 Ni3 177.6(13) . . . . ?
C346 N341 N342 Ni3 -1(3) . . . . ?
N11A Ni3 N342 C343 18(3) . . . . ?
N231 Ni3 N342 C343 178.5(13) . . . . ?
N242 Ni3 N342 C343 -103.1(14) . . . . ?
N22A Ni3 N342 C343 83.6(14) . . . . ?
N331 Ni3 N342 C343 -3.0(13) . . . . ?
N11A Ni3 N342 N341 -157(2) . . . . ?
N231 Ni3 N342 N341 3.6(19) . . . . ?
N242 Ni3 N342 N341 82.1(18) . . . . ?
N22A Ni3 N342 N341 -91.2(18) . . . . ?
N331 Ni3 N342 N341 -177.8(19) . . . . ?
N341 N342 C343 C344 -2(2) . . . . ?
Ni3 N342 C343 C344 -178.2(12) . . . . ?
N341 N342 C343 C332 -179.9(16) . . . . ?
Ni3 N342 C343 C332 4(2) . . . . ?
C333 C332 C343 N342 -176.8(19) . . . . ?
N331 C332 C343 N342 -2(3) . . . . ?
C333 C332 C343 C344 6(4) . . . . ?
N331 C332 C343 C344 -180(2) . . . . ?
N342 C343 C344 C345 0(2) . . . . ?
C332 C343 C344 C345 178(2) . . . . ?
C343 C344 C345 N341 1(2) . . . . ?
N342 N341 C345 C344 -2(2) . . . . ?
C346 N341 C345 C344 176.7(17) . . . . ?
N342 N341 C346 C354 -96.3(19) . . . . ?
C345 N341 C346 C354 85(2) . . . . ?
N321 C326 C351 C352 -11(2) . . . . ?
N321 C326 C351 C356 170.2(13) . . . . ?
C356 C351 C352 C353 0.0 . . . . ?
C326 C351 C352 C353 -178.6(12) . . . . ?
C351 C352 C353 C354 0.0 . . . . ?
C352 C353 C354 C355 0.0 . . . . ?
C352 C353 C354 C346 177.0(12) . . . . ?
N341 C346 C354 C353 -8.7(19) . . . . ?
N341 C346 C354 C355 168.3(12) . . . . ?
C353 C354 C355 C356 0.0 . . . . ?
C346 C354 C355 C356 -177.0(12) . . . . ?
C353 C354 C355 C361 -173.3(14) . . . . ?
C346 C354 C355 C361 9.8(16) . . . . ?
C354 C355 C356 C351 0.0 . . . . ?
C361 C355 C356 C351 173.4(14) . . . . ?
C354 C355 C356 C364 172.0(13) . . . . ?
C361 C355 C356 C364 -14.5(15) . . . . ?
C352 C351 C356 C355 0.0 . . . . ?
C326 C351 C356 C355 178.6(13) . . . . ?
C352 C351 C356 C364 -172.0(13) . . . . ?
C326 C351 C356 C364 6.6(15) . . . . ?
C356 C355 C361 C362 6(2) . . . . ?
C354 C355 C361 C362 179.6(14) . . . . ?
C355 C361 C362 C363 6(3) . . . . ?
C361 C362 C363 C364 -10(3) . . . . ?
C362 C363 C364 C356 1(3) . . . . ?
C355 C356 C364 C363 11(2) . . . . ?
C351 C356 C364 C363 -177.0(13) . . . . ?
N742 Ni4 N411 C412 -103.1(6) . . . . ?
N731 Ni4 N411 C412 178.7(5) . . . . ?
N422 Ni4 N411 C412 -5.5(5) . . . . ?
N522 Ni4 N411 C412 85.4(6) . . . . ?
N511 Ni4 N411 C412 59(18) . . . . ?
N742 Ni4 N411 C416 73.8(7) . . . . ?
N731 Ni4 N411 C416 -4.4(7) . . . . ?
N422 Ni4 N411 C416 171.4(7) . . . . ?
N522 Ni4 N411 C416 -97.6(7) . . . . ?
N511 Ni4 N411 C416 -124(18) . . . . ?
C416 N411 C412 C423 -174.0(11) . . . . ?
Ni4 N411 C412 C423 3.2(10) . . . . ?
C416 N411 C412 C413 0.0 . . . . ?
Ni4 N411 C412 C413 177.2(7) . . . . ?
C423 C412 C413 C414 174.0(11) . . . . ?
N411 C412 C413 C414 0.0 . . . . ?
C412 C413 C414 C415 0.0 . . . . ?
C413 C414 C415 C416 0.0 . . . . ?
C414 C415 C416 N411 0.0 . . . . ?
C412 N411 C416 C415 0.0 . . . . ?
Ni4 N411 C416 C415 -176.8(7) . . . . ?
C425 N421 N422 C423 0.0 . . . . ?
C426 N421 N422 C423 -174.7(13) . . . . ?
C425 N421 N422 Ni4 -171.7(9) . . . . ?
C426 N421 N422 Ni4 13.6(15) . . . . ?
N411 Ni4 N422 N421 178.5(9) . . . . ?
N742 Ni4 N422 N421 -93.6(9) . . . . ?
N731 Ni4 N422 N421 -155(2) . . . . ?
N522 Ni4 N422 N421 78.3(9) . . . . ?
N511 Ni4 N422 N421 -0.1(9) . . . . ?
N411 Ni4 N422 C423 7.1(6) . . . . ?
N742 Ni4 N422 C423 95.0(6) . . . . ?
N731 Ni4 N422 C423 34(3) . . . . ?
N522 Ni4 N422 C423 -93.2(6) . . . . ?
N511 Ni4 N422 C423 -171.5(6) . . . . ?
N411 C412 C423 C424 -179.3(8) . . . . ?
C413 C412 C423 C424 6.7(16) . . . . ?
N411 C412 C423 N422 3.1(12) . . . . ?
C413 C412 C423 N422 -170.9(6) . . . . ?
N421 N422 C423 C412 178.2(11) . . . . ?
Ni4 N422 C423 C412 -7.7(10) . . . . ?
N421 N422 C423 C424 0.0 . . . . ?
Ni4 N422 C423 C424 174.1(7) . . . . ?
C412 C423 C424 C425 -177.7(15) . . . . ?
N422 C423 C424 C425 0.0 . . . . ?
N422 N421 C425 C424 0.0 . . . . ?
C426 N421 C425 C424 174.1(14) . . . . ?
C423 C424 C425 N421 0.0 . . . . ?
N422 N421 C426 C451 -97.4(14) . . . . ?
C425 N421 C426 C451 89.2(15) . . . . ?
N622 Ni5 N431 C432 96.2(6) . . . . ?
N442 Ni5 N431 C432 6.8(5) . . . . ?
N611 Ni5 N431 C432 -51(10) . . . . ?
N911 Ni5 N431 C432 -87.4(6) . . . . ?
N922 Ni5 N431 C432 -164.4(6) . . . . ?
N622 Ni5 N431 C436 -101.4(6) . . . . ?
N442 Ni5 N431 C436 169.3(7) . . . . ?
N611 Ni5 N431 C436 111(10) . . . . ?
N911 Ni5 N431 C436 75.0(6) . . . . ?
N922 Ni5 N431 C436 -2.0(7) . . . . ?
C436 N431 C432 C443 -177.0(11) . . . . ?
Ni5 N431 C432 C443 -13.9(10) . . . . ?
C436 N431 C432 C433 0.0 . . . . ?
Ni5 N431 C432 C433 163.0(7) . . . . ?
C443 C432 C433 C434 176.6(13) . . . . ?
N431 C432 C433 C434 0.0 . . . . ?
C432 C433 C434 C435 0.0 . . . . ?
C433 C434 C435 C436 0.0 . . . . ?
C434 C435 C436 N431 0.0 . . . . ?
C432 N431 C436 C435 0.0 . . . . ?
Ni5 N431 C436 C435 -161.5(7) . . . . ?
C446 N441 N442 C443 -172.1(13) . . . . ?
C445 N441 N442 C443 0.0 . . . . ?
C446 N441 N442 Ni5 14.7(16) . . . . ?
C445 N441 N442 Ni5 -173.2(11) . . . . ?
N622 Ni5 N442 C443 -103.1(6) . . . . ?
N611 Ni5 N442 C443 178.6(6) . . . . ?
N431 Ni5 N442 C443 0.9(6) . . . . ?
N911 Ni5 N442 C443 83.7(6) . . . . ?
N922 Ni5 N442 C443 46(2) . . . . ?
N622 Ni5 N442 N441 70.0(10) . . . . ?
N611 Ni5 N442 N441 -8.4(10) . . . . ?
N431 Ni5 N442 N441 173.9(10) . . . . ?
N911 Ni5 N442 N441 -103.3(10) . . . . ?
N922 Ni5 N442 N441 -141.0(18) . . . . ?
N431 C432 C443 N442 15.4(13) . . . . ?
C433 C432 C443 N442 -161.4(7) . . . . ?
N431 C432 C443 C444 -170.4(8) . . . . ?
C433 C432 C443 C444 12.8(16) . . . . ?
N441 N442 C443 C432 175.5(12) . . . . ?
Ni5 N442 C443 C432 -9.3(11) . . . . ?
N441 N442 C443 C444 0.0 . . . . ?
Ni5 N442 C443 C444 175.2(8) . . . . ?
C432 C443 C444 C445 -174.6(15) . . . . ?
N442 C443 C444 C445 0.0 . . . . ?
C443 C444 C445 N441 0.0 . . . . ?
C446 N441 C445 C444 171.3(15) . . . . ?
N442 N441 C445 C444 0.0 . . . . ?
N442 N441 C446 C454 -97.5(15) . . . . ?
C445 N441 C446 C454 92.3(15) . . . . ?
N421 C426 C451 C452 -16.7(18) . . . . ?
N421 C426 C451 C456 163.3(11) . . . . ?
C456 C451 C452 C453 0.0 . . . . ?
C426 C451 C452 C453 -179.9(11) . . . . ?
C451 C452 C453 C454 0.0 . . . . ?
C452 C453 C454 C455 0.0 . . . . ?
C452 C453 C454 C446 177.6(11) . . . . ?
N441 C446 C454 C453 -18.9(17) . . . . ?
N441 C446 C454 C455 158.7(11) . . . . ?
C453 C454 C455 C456 0.0 . . . . ?
C446 C454 C455 C456 -177.6(11) . . . . ?
C453 C454 C455 C461 -173.7(13) . . . . ?
C446 C454 C455 C461 8.7(14) . . . . ?
C454 C455 C456 C451 0.0 . . . . ?
C461 C455 C456 C451 173.9(13) . . . . ?
C454 C455 C456 C464 172.6(12) . . . . ?
C461 C455 C456 C464 -13.6(14) . . . . ?
C452 C451 C456 C455 0.0 . . . . ?
C426 C451 C456 C455 179.9(11) . . . . ?
C452 C451 C456 C464 -172.6(12) . . . . ?
C426 C451 C456 C464 7.3(14) . . . . ?
C454 C455 C461 C462 -174.9(14) . . . . ?
C456 C455 C461 C462 11(2) . . . . ?
C455 C461 C462 C463 -7(3) . . . . ?
C461 C462 C463 C464 5(3) . . . . ?
C462 C463 C464 C456 -7(3) . . . . ?
C455 C456 C464 C463 11(2) . . . . ?
C451 C456 C464 C463 -175.9(12) . . . . ?
N411 Ni4 N511 C512 28(18) . . . . ?
N742 Ni4 N511 C512 -170.4(5) . . . . ?
N731 Ni4 N511 C512 -92.3(5) . . . . ?
N422 Ni4 N511 C512 91.7(5) . . . . ?
N522 Ni4 N511 C512 0.9(5) . . . . ?
N411 Ni4 N511 C516 -163(18) . . . . ?
N742 Ni4 N511 C516 -1.3(6) . . . . ?
N731 Ni4 N511 C516 76.8(6) . . . . ?
N422 Ni4 N511 C516 -99.2(6) . . . . ?
N522 Ni4 N511 C516 170.0(6) . . . . ?
C516 N511 C512 C523 -174.0(10) . . . . ?
Ni4 N511 C512 C523 -4.3(9) . . . . ?
C516 N511 C512 C513 0.0 . . . . ?
Ni4 N511 C512 C513 169.7(6) . . . . ?
C523 C512 C513 C514 173.5(11) . . . . ?
N511 C512 C513 C514 0.0 . . . . ?
C512 C513 C514 C515 0.0 . . . . ?
C513 C514 C515 C516 0.0 . . . . ?
C514 C515 C516 N511 0.0 . . . . ?
C512 N511 C516 C515 0.0 . . . . ?
Ni4 N511 C516 C515 -168.5(7) . . . . ?
C525 N521 N522 C523 0.0 . . . . ?
C526 N521 N522 C523 -175.2(14) . . . . ?
C525 N521 N522 Ni4 174.4(11) . . . . ?
C526 N521 N522 Ni4 -0.8(16) . . . . ?
N411 Ni4 N522 N521 8.9(11) . . . . ?
N742 Ni4 N522 N521 -131(2) . . . . ?
N731 Ni4 N522 N521 -85.4(10) . . . . ?
N422 Ni4 N522 N521 87.1(10) . . . . ?
N511 Ni4 N522 N521 -171.8(10) . . . . ?
N411 Ni4 N522 C523 -176.9(7) . . . . ?
N742 Ni4 N522 C523 44(2) . . . . ?
N731 Ni4 N522 C523 88.8(6) . . . . ?
N422 Ni4 N522 C523 -98.7(7) . . . . ?
N511 Ni4 N522 C523 2.4(6) . . . . ?
N511 C512 C523 N522 6.7(12) . . . . ?
C513 C512 C523 N522 -167.0(7) . . . . ?
N511 C512 C523 C524 174.3(8) . . . . ?
C513 C512 C523 C524 0.6(15) . . . . ?
N521 N522 C523 C512 170.3(12) . . . . ?
Ni4 N522 C523 C512 -5.7(11) . . . . ?
N521 N522 C523 C524 0.0 . . . . ?
Ni4 N522 C523 C524 -176.0(8) . . . . ?
C512 C523 C524 C525 -168.5(14) . . . . ?
N522 C523 C524 C525 0.0 . . . . ?
N522 N521 C525 C524 0.0 . . . . ?
C526 N521 C525 C524 174.7(15) . . . . ?
C523 C524 C525 N521 0.0 . . . . ?
N522 N521 C526 C551 -92.1(14) . . . . ?
C525 N521 C526 C551 93.8(15) . . . . ?
N42C Ni6 N531 C532 -99.6(7) . . . . ?
N631 Ni6 N531 C532 19(6) . . . . ?
N642 Ni6 N531 C532 89.9(6) . . . . ?
N31C Ni6 N531 C532 -177.3(7) . . . . ?
N542 Ni6 N531 C532 -0.8(6) . . . . ?
N42C Ni6 N531 C536 74.9(8) . . . . ?
N631 Ni6 N531 C536 -167(6) . . . . ?
N642 Ni6 N531 C536 -95.6(7) . . . . ?
N31C Ni6 N531 C536 -2.8(8) . . . . ?
N542 Ni6 N531 C536 173.7(8) . . . . ?
C536 N531 C532 C543 -177.8(13) . . . . ?
Ni6 N531 C532 C543 -2.8(11) . . . . ?
C536 N531 C532 C533 0.0 . . . . ?
Ni6 N531 C532 C533 174.9(7) . . . . ?
C543 C532 C533 C534 177.8(13) . . . . ?
N531 C532 C533 C534 0.0 . . . . ?
C532 C533 C534 C535 0.0 . . . . ?
C533 C534 C535 C536 0.0 . . . . ?
C534 C535 C536 N531 0.0 . . . . ?
C532 N531 C536 C535 0.0 . . . . ?
Ni6 N531 C536 C535 -174.2(8) . . . . ?
C546 N541 N542 C543 177.7(16) . . . . ?
C545 N541 N542 C543 0.0 . . . . ?
C546 N541 N542 Ni6 -4.5(18) . . . . ?
C545 N541 N542 Ni6 177.8(11) . . . . ?
N42C Ni6 N542 N541 -85.7(10) . . . . ?
N631 Ni6 N542 N541 8.1(11) . . . . ?
N642 Ni6 N542 N541 86.0(10) . . . . ?
N31C Ni6 N542 N541 -154(3) . . . . ?
N531 Ni6 N542 N541 -173.8(10) . . . . ?
N42C Ni6 N542 C543 92.0(7) . . . . ?
N631 Ni6 N542 C543 -174.2(7) . . . . ?
N642 Ni6 N542 C543 -96.3(7) . . . . ?
N31C Ni6 N542 C543 24(4) . . . . ?
N531 Ni6 N542 C543 4.0(6) . . . . ?
C533 C532 C543 N542 -171.4(7) . . . . ?
N531 C532 C543 N542 6.4(14) . . . . ?
C533 C532 C543 C544 -2.9(17) . . . . ?
N531 C532 C543 C544 174.9(9) . . . . ?
N541 N542 C543 C532 171.6(13) . . . . ?
Ni6 N542 C543 C532 -6.8(11) . . . . ?
N541 N542 C543 C544 0.0 . . . . ?
Ni6 N542 C543 C544 -178.4(8) . . . . ?
C532 C543 C544 C545 -169.1(17) . . . . ?
N542 C543 C544 C545 0.0 . . . . ?
C546 N541 C545 C544 -177.8(15) . . . . ?
N542 N541 C545 C544 0.0 . . . . ?
C543 C544 C545 N541 0.0 . . . . ?
N542 N541 C546 C554 -93.9(16) . . . . ?
C545 N541 C546 C554 83.5(16) . . . . ?
N521 C526 C551 C552 -4.2(18) . . . . ?
N521 C526 C551 C556 172.2(10) . . . . ?
C556 C551 C552 C553 0.0 . . . . ?
C526 C551 C552 C553 176.2(13) . . . . ?
C551 C552 C553 C554 0.0 . . . . ?
C552 C553 C554 C555 0.0 . . . . ?
C552 C553 C554 C546 -179.2(13) . . . . ?
N541 C546 C554 C553 -4(2) . . . . ?
N541 C546 C554 C555 176.7(11) . . . . ?
C553 C554 C555 C556 0.0 . . . . ?
C546 C554 C555 C556 179.2(13) . . . . ?
C553 C554 C555 C561 177.8(15) . . . . ?
C546 C554 C555 C561 -3.0(16) . . . . ?
C554 C555 C556 C564 178.5(14) . . . . ?
C561 C555 C556 C564 0.6(16) . . . . ?
C554 C555 C556 C551 0.0 . . . . ?
C561 C555 C556 C551 -177.9(14) . . . . ?
C552 C551 C556 C564 -178.5(13) . . . . ?
C526 C551 C556 C564 5.0(15) . . . . ?
C552 C551 C556 C555 0.0 . . . . ?
C526 C551 C556 C555 -176.5(12) . . . . ?
C554 C555 C561 C562 -178.0(15) . . . . ?
C556 C555 C561 C562 0(2) . . . . ?
C555 C561 C562 C563 1(3) . . . . ?
C561 C562 C563 C564 -2(3) . . . . ?
C555 C556 C564 C563 -2(2) . . . . ?
C551 C556 C564 C563 176.6(15) . . . . ?
C562 C563 C564 C556 3(3) . . . . ?
N622 Ni5 N611 C612 5.1(5) . . . . ?
N442 Ni5 N611 C612 95.3(6) . . . . ?
N431 Ni5 N611 C612 153(10) . . . . ?
N911 Ni5 N611 C612 -171.1(6) . . . . ?
N922 Ni5 N611 C612 -93.8(6) . . . . ?
N622 Ni5 N611 C616 170.6(7) . . . . ?
N442 Ni5 N611 C616 -99.2(6) . . . . ?
N431 Ni5 N611 C616 -42(10) . . . . ?
N911 Ni5 N611 C616 -5.6(7) . . . . ?
N922 Ni5 N611 C616 71.7(6) . . . . ?
C616 N611 C612 C623 -174.2(11) . . . . ?
Ni5 N611 C612 C623 -8.0(9) . . . . ?
C616 N611 C612 C613 0.0 . . . . ?
Ni5 N611 C612 C613 166.2(7) . . . . ?
C623 C612 C613 C614 173.8(11) . . . . ?
N611 C612 C613 C614 0.0 . . . . ?
C612 C613 C614 C615 0.0 . . . . ?
C613 C614 C615 C616 0.0 . . . . ?
C614 C615 C616 N611 0.0 . . . . ?
C612 N611 C616 C615 0.0 . . . . ?
Ni5 N611 C616 C615 -164.7(7) . . . . ?
C626 N621 N622 C623 -174.3(12) . . . . ?
C625 N621 N622 C623 0.0 . . . . ?
C626 N621 N622 Ni5 0.7(14) . . . . ?
C625 N621 N622 Ni5 175.0(10) . . . . ?
N442 Ni5 N622 C623 -102.6(6) . . . . ?
N611 Ni5 N622 C623 -1.7(6) . . . . ?
N431 Ni5 N622 C623 179.8(6) . . . . ?
N911 Ni5 N622 C623 25(3) . . . . ?
N922 Ni5 N622 C623 83.8(6) . . . . ?
N442 Ni5 N622 N621 82.6(9) . . . . ?
N611 Ni5 N622 N621 -176.4(9) . . . . ?
N431 Ni5 N622 N621 5.0(9) . . . . ?
N911 Ni5 N622 N621 -150(3) . . . . ?
N922 Ni5 N622 N621 -91.0(9) . . . . ?
C613 C612 C623 C624 4.9(15) . . . . ?
N611 C612 C623 C624 178.9(8) . . . . ?
C613 C612 C623 N622 -167.3(6) . . . . ?
N611 C612 C623 N622 6.7(12) . . . . ?
N621 N622 C623 C612 174.2(11) . . . . ?
Ni5 N622 C623 C612 -2.2(10) . . . . ?
N621 N622 C623 C624 0.0 . . . . ?
Ni5 N622 C623 C624 -176.3(7) . . . . ?
C612 C623 C624 C625 -172.6(14) . . . . ?
N622 C623 C624 C625 0.0 . . . . ?
C626 N621 C625 C624 173.5(14) . . . . ?
N622 N621 C625 C624 0.0 . . . . ?
C623 C624 C625 N621 0.0 . . . . ?
C625 N621 C626 C651 96.1(14) . . . . ?
N622 N621 C626 C651 -91.1(14) . . . . ?
N42C Ni6 N631 C632 -177.9(7) . . . . ?
N642 Ni6 N631 C632 -8.4(6) . . . . ?
N31C Ni6 N631 C632 -100.1(7) . . . . ?
N531 Ni6 N631 C632 64(6) . . . . ?
N542 Ni6 N631 C632 83.0(6) . . . . ?
N42C Ni6 N631 C636 4.5(8) . . . . ?
N642 Ni6 N631 C636 174.1(8) . . . . ?
N31C Ni6 N631 C636 82.3(8) . . . . ?
N531 Ni6 N631 C636 -114(6) . . . . ?
N542 Ni6 N631 C636 -94.6(7) . . . . ?
C636 N631 C632 C643 -179.2(12) . . . . ?
Ni6 N631 C632 C643 3.1(11) . . . . ?
C636 N631 C632 C633 0.0 . . . . ?
Ni6 N631 C632 C633 -177.7(7) . . . . ?
C643 C632 C633 C634 179.1(13) . . . . ?
N631 C632 C633 C634 0.0 . . . . ?
C632 C633 C634 C635 0.0 . . . . ?
C633 C634 C635 C636 0.0 . . . . ?
C634 C635 C636 N631 0.0 . . . . ?
C632 N631 C636 C635 0.0 . . . . ?
Ni6 N631 C636 C635 177.5(8) . . . . ?
C646 N641 N642 C643 -174.1(13) . . . . ?
C645 N641 N642 C643 0.0 . . . . ?
C646 N641 N642 Ni6 15.6(16) . . . . ?
C645 N641 N642 Ni6 -170.2(11) . . . . ?
N42C Ni6 N642 N641 -131(2) . . . . ?
N631 Ni6 N642 N641 -178.3(11) . . . . ?
N31C Ni6 N642 N641 -86.9(11) . . . . ?
N531 Ni6 N642 N641 7.0(11) . . . . ?
N542 Ni6 N642 N641 84.1(11) . . . . ?
N42C Ni6 N642 C643 59(3) . . . . ?
N631 Ni6 N642 C643 11.7(6) . . . . ?
N31C Ni6 N642 C643 103.1(7) . . . . ?
N531 Ni6 N642 C643 -163.0(7) . . . . ?
N542 Ni6 N642 C643 -85.9(7) . . . . ?
N631 C632 C643 C644 177.6(9) . . . . ?
C633 C632 C643 C644 -1.6(18) . . . . ?
N631 C632 C643 N642 7.8(13) . . . . ?
C633 C632 C643 N642 -171.3(7) . . . . ?
N641 N642 C643 C632 172.1(13) . . . . ?
Ni6 N642 C643 C632 -14.6(11) . . . . ?
N641 N642 C643 C644 0.0 . . . . ?
Ni6 N642 C643 C644 173.2(8) . . . . ?
C632 C643 C644 C645 -170.6(16) . . . . ?
N642 C643 C644 C645 0.0 . . . . ?
C646 N641 C645 C644 173.4(15) . . . . ?
N642 N641 C645 C644 0.0 . . . . ?
C643 C644 C645 N641 0.0 . . . . ?
N642 N641 C646 C654 -95.6(16) . . . . ?
C645 N641 C646 C654 91.8(17) . . . . ?
N621 C626 C651 C652 -18.3(17) . . . . ?
N621 C626 C651 C656 160.9(10) . . . . ?
C656 C651 C652 C653 0.0 . . . . ?
C626 C651 C652 C653 179.2(11) . . . . ?
C651 C652 C653 C654 0.0 . . . . ?
C652 C653 C654 C655 0.0 . . . . ?
C652 C653 C654 C646 178.8(12) . . . . ?
N641 C646 C654 C653 -11(2) . . . . ?
N641 C646 C654 C655 167.7(12) . . . . ?
C653 C654 C655 C656 0.0 . . . . ?
C646 C654 C655 C656 -178.8(13) . . . . ?
C653 C654 C655 C661 -176.0(12) . . . . ?
C646 C654 C655 C661 5.1(15) . . . . ?
C654 C655 C656 C651 0.0 . . . . ?
C661 C655 C656 C651 176.0(13) . . . . ?
C654 C655 C656 C664 175.5(12) . . . . ?
C661 C655 C656 C664 -8.5(14) . . . . ?
C652 C651 C656 C655 0.0 . . . . ?
C626 C651 C656 C655 -179.2(11) . . . . ?
C652 C651 C656 C664 -175.4(12) . . . . ?
C626 C651 C656 C664 5.4(13) . . . . ?
C656 C655 C661 C662 6(2) . . . . ?
C654 C655 C661 C662 -177.6(13) . . . . ?
C655 C661 C662 C663 -1(3) . . . . ?
C661 C662 C663 C664 -2(3) . . . . ?
C662 C663 C664 C656 0(3) . . . . ?
C655 C656 C664 C663 5.2(19) . . . . ?
C651 C656 C664 C663 -179.3(12) . . . . ?
N222 Ni1 N711 C712 68(4) . . . . ?
N111 Ni1 N711 C712 -82.1(7) . . . . ?
N211 Ni1 N711 C712 99.8(6) . . . . ?
N122 Ni1 N711 C712 -160.4(7) . . . . ?
N722 Ni1 N711 C712 12.1(6) . . . . ?
N222 Ni1 N711 C716 -123(3) . . . . ?
N111 Ni1 N711 C716 87.2(9) . . . . ?
N211 Ni1 N711 C716 -90.9(8) . . . . ?
N122 Ni1 N711 C716 9.0(9) . . . . ?
N722 Ni1 N711 C716 -178.6(9) . . . . ?
C716 N711 C712 C723 175.3(14) . . . . ?
Ni1 N711 C712 C723 -14.6(12) . . . . ?
C716 N711 C712 C713 0.0 . . . . ?
Ni1 N711 C712 C713 170.1(8) . . . . ?
C723 C712 C713 C714 -175.3(14) . . . . ?
N711 C712 C713 C714 0.0 . . . . ?
C712 C713 C714 C715 0.0 . . . . ?
C713 C714 C715 C716 0.0 . . . . ?
C714 C715 C716 N711 0.0 . . . . ?
C712 N711 C716 C715 0.0 . . . . ?
Ni1 N711 C716 C715 -168.6(10) . . . . ?
C726 N721 N722 C723 172.0(15) . . . . ?
C725 N721 N722 C723 0.0 . . . . ?
C726 N721 N722 Ni1 -26.0(17) . . . . ?
C725 N721 N722 Ni1 162.0(11) . . . . ?
N222 Ni1 N722 N721 16.7(11) . . . . ?
N711 Ni1 N722 N721 -170.3(12) . . . . ?
N111 Ni1 N722 N721 -84.5(11) . . . . ?
N211 Ni1 N722 N721 93.2(11) . . . . ?
N122 Ni1 N722 N721 -133(2) . . . . ?
N222 Ni1 N722 C723 178.1(7) . . . . ?
N711 Ni1 N722 C723 -8.9(7) . . . . ?
N111 Ni1 N722 C723 76.9(7) . . . . ?
N211 Ni1 N722 C723 -105.4(7) . . . . ?
N122 Ni1 N722 C723 28(3) . . . . ?
N711 C712 C723 C724 174.5(10) . . . . ?
C713 C712 C723 C724 -10.1(19) . . . . ?
N711 C712 C723 N722 6.8(15) . . . . ?
C713 C712 C723 N722 -177.9(7) . . . . ?
N721 N722 C723 C712 171.0(14) . . . . ?
Ni1 N722 C723 C712 4.2(12) . . . . ?
N721 N722 C723 C724 0.0 . . . . ?
Ni1 N722 C723 C724 -166.8(8) . . . . ?
C712 C723 C724 C725 -168.3(18) . . . . ?
N722 C723 C724 C725 0.0 . . . . ?
C723 C724 C725 N721 0.0 . . . . ?
C726 N721 C725 C724 -170.9(17) . . . . ?
N722 N721 C725 C724 0.0 . . . . ?
N722 N721 C726 C751 -79.2(17) . . . . ?
C725 N721 C726 C751 90.8(18) . . . . ?
N411 Ni4 N731 C732 97.5(6) . . . . ?
N742 Ni4 N731 C732 8.7(5) . . . . ?
N422 Ni4 N731 C732 72(3) . . . . ?
N522 Ni4 N731 C732 -161.7(6) . . . . ?
N511 Ni4 N731 C732 -83.9(6) . . . . ?
N411 Ni4 N731 C736 -81.8(7) . . . . ?
N742 Ni4 N731 C736 -170.5(7) . . . . ?
N422 Ni4 N731 C736 -108(3) . . . . ?
N522 Ni4 N731 C736 19.1(7) . . . . ?
N511 Ni4 N731 C736 96.8(7) . . . . ?
C736 N731 C732 C743 175.5(11) . . . . ?
Ni4 N731 C732 C743 -3.8(9) . . . . ?
C736 N731 C732 C733 0.0 . . . . ?
Ni4 N731 C732 C733 -179.3(7) . . . . ?
C743 C732 C733 C734 -175.2(11) . . . . ?
N731 C732 C733 C734 0.0 . . . . ?
C732 C733 C734 C735 0.0 . . . . ?
C733 C734 C735 C736 0.0 . . . . ?
C734 C735 C736 N731 0.0 . . . . ?
C732 N731 C736 C735 0.0 . . . . ?
Ni4 N731 C736 C735 179.2(8) . . . . ?
C745 N741 N742 C743 0.0 . . . . ?
C746 N741 N742 C743 158.1(14) . . . . ?
C745 N741 N742 Ni4 159.8(11) . . . . ?
C746 N741 N742 Ni4 -42.1(16) . . . . ?
N411 Ni4 N742 C743 -106.0(7) . . . . ?
N731 Ni4 N742 C743 -12.1(6) . . . . ?
N422 Ni4 N742 C743 176.4(7) . . . . ?
N522 Ni4 N742 C743 34(2) . . . . ?
N511 Ni4 N742 C743 74.5(6) . . . . ?
N411 Ni4 N742 N741 95.0(10) . . . . ?
N731 Ni4 N742 N741 -171.1(10) . . . . ?
N422 Ni4 N742 N741 17.3(10) . . . . ?
N522 Ni4 N742 N741 -125(2) . . . . ?
N511 Ni4 N742 N741 -84.6(9) . . . . ?
N731 C732 C743 N742 -6.9(12) . . . . ?
C733 C732 C743 N742 168.5(7) . . . . ?
N731 C732 C743 C744 172.1(9) . . . . ?
C733 C732 C743 C744 -12.6(16) . . . . ?
N741 N742 C743 C732 179.2(12) . . . . ?
Ni4 N742 C743 C732 14.2(11) . . . . ?
N741 N742 C743 C744 0.0 . . . . ?
Ni4 N742 C743 C744 -165.0(8) . . . . ?
C732 C743 C744 C745 -179.0(15) . . . . ?
N742 C743 C744 C745 0.0 . . . . ?
N742 N741 C745 C744 0.0 . . . . ?
C746 N741 C745 C744 -157.2(14) . . . . ?
C743 C744 C745 N741 0.0 . . . . ?
C745 N741 C746 C754 86.3(16) . . . . ?
N742 N741 C746 C754 -67.9(18) . . . . ?
N721 C726 C751 C752 -9.1(19) . . . . ?
N721 C726 C751 C756 169.8(11) . . . . ?
C756 C751 C752 C753 0.0 . . . . ?
C726 C751 C752 C753 178.9(12) . . . . ?
C751 C752 C753 C754 0.0 . . . . ?
C752 C753 C754 C755 0.0 . . . . ?
C752 C753 C754 C746 -179.7(13) . . . . ?
N741 C746 C754 C753 -17.7(19) . . . . ?
N741 C746 C754 C755 162.5(10) . . . . ?
C753 C754 C755 C756 0.0 . . . . ?
C746 C754 C755 C756 179.7(13) . . . . ?
C753 C754 C755 C761 -173.0(12) . . . . ?
C746 C754 C755 C761 6.7(14) . . . . ?
C754 C755 C756 C751 0.0 . . . . ?
C761 C755 C756 C751 173.0(12) . . . . ?
C754 C755 C756 C764 173.7(12) . . . . ?
C761 C755 C756 C764 -13.3(14) . . . . ?
C752 C751 C756 C755 0.0 . . . . ?
C726 C751 C756 C755 -178.8(12) . . . . ?
C752 C751 C756 C764 -173.5(13) . . . . ?
C726 C751 C756 C764 7.7(15) . . . . ?
C756 C755 C761 C762 9.2(19) . . . . ?
C754 C755 C761 C762 -177.8(12) . . . . ?
C755 C761 C762 C763 1(3) . . . . ?
C761 C762 C763 C764 -6(3) . . . . ?
C762 C763 C764 C756 2(3) . . . . ?
C755 C756 C764 C763 8(2) . . . . ?
C751 C756 C764 C763 -178.4(13) . . . . ?
N131 Ni2 N811 C812 83.3(7) . . . . ?
N142 Ni2 N811 C812 53(3) . . . . ?
N822 Ni2 N811 C812 -5.6(6) . . . . ?
N311 Ni2 N811 C812 -101.3(8) . . . . ?
N322 Ni2 N811 C812 -178.3(7) . . . . ?
N131 Ni2 N811 C816 -107.4(7) . . . . ?
N142 Ni2 N811 C816 -138(3) . . . . ?
N822 Ni2 N811 C816 163.7(8) . . . . ?
N311 Ni2 N811 C816 68.0(8) . . . . ?
N322 Ni2 N811 C816 -9.0(8) . . . . ?
C816 N811 C812 C823 -170.3(12) . . . . ?
Ni2 N811 C812 C823 -0.3(11) . . . . ?
C816 N811 C812 C813 0.0 . . . . ?
Ni2 N811 C812 C813 169.9(7) . . . . ?
C823 C812 C813 C814 170.1(13) . . . . ?
N811 C812 C813 C814 0.0 . . . . ?
C812 C813 C814 C815 0.0 . . . . ?
C813 C814 C815 C816 0.0 . . . . ?
C814 C815 C816 N811 0.0 . . . . ?
C812 N811 C816 C815 0.0 . . . . ?
Ni2 N811 C816 C815 -168.7(8) . . . . ?
C826 N821 N822 C823 -177.2(13) . . . . ?
C825 N821 N822 C823 0.0 . . . . ?
C826 N821 N822 Ni2 17.1(16) . . . . ?
C825 N821 N822 Ni2 -165.7(11) . . . . ?
N131 Ni2 N822 C823 -83.6(6) . . . . ?
N142 Ni2 N822 C823 -162.1(6) . . . . ?
N311 Ni2 N822 C823 97.1(7) . . . . ?
N811 Ni2 N822 C823 10.6(6) . . . . ?
N322 Ni2 N822 C823 46(3) . . . . ?
N131 Ni2 N822 N821 81.4(10) . . . . ?
N142 Ni2 N822 N821 2.9(10) . . . . ?
N311 Ni2 N822 N821 -97.9(10) . . . . ?
N811 Ni2 N822 N821 175.6(10) . . . . ?
N322 Ni2 N822 N821 -149(2) . . . . ?
C813 C812 C823 N822 -160.7(7) . . . . ?
N811 C812 C823 N822 9.5(13) . . . . ?
C813 C812 C823 C824 14.6(18) . . . . ?
N811 C812 C823 C824 -175.1(10) . . . . ?
N821 N822 C823 C812 176.7(12) . . . . ?
Ni2 N822 C823 C812 -14.1(11) . . . . ?
N821 N822 C823 C824 0.0 . . . . ?
Ni2 N822 C823 C824 169.2(8) . . . . ?
C812 C823 C824 C825 -175.5(16) . . . . ?
N822 C823 C824 C825 0.0 . . . . ?
C823 C824 C825 N821 0.0 . . . . ?
C826 N821 C825 C824 177.3(13) . . . . ?
N822 N821 C825 C824 0.0 . . . . ?
N822 N821 C826 C851 -99.5(15) . . . . ?
C825 N821 C826 C851 83.7(17) . . . . ?
N11B Ni7 N831 C832 109.8(5) . . . . ?
N942 Ni7 N831 C832 -145.8(5) . . . . ?
N22B Ni7 N831 C832 99(7) . . . . ?
N842 Ni7 N831 C832 22.7(5) . . . . ?
N931 Ni7 N831 C832 -68.0(5) . . . . ?
N11B Ni7 N831 C836 -88.4(6) . . . . ?
N942 Ni7 N831 C836 16.0(6) . . . . ?
N22B Ni7 N831 C836 -99(7) . . . . ?
N842 Ni7 N831 C836 -175.5(6) . . . . ?
N931 Ni7 N831 C836 93.8(6) . . . . ?
C836 N831 C832 C843 179.5(10) . . . . ?
Ni7 N831 C832 C843 -17.4(8) . . . . ?
C836 N831 C832 C833 0.0 . . . . ?
Ni7 N831 C832 C833 163.0(5) . . . . ?
C843 C832 C833 C834 -179.5(11) . . . . ?
N831 C832 C833 C834 0.0 . . . . ?
C832 C833 C834 C835 0.0 . . . . ?
C833 C834 C835 C836 0.0 . . . . ?
C834 C835 C836 N831 0.0 . . . . ?
C832 N831 C836 C835 0.0 . . . . ?
Ni7 N831 C836 C835 -160.4(6) . . . . ?
C845 N841 N842 C843 0.0 . . . . ?
C846 N841 N842 C843 164.5(11) . . . . ?
C845 N841 N842 Ni7 151.9(9) . . . . ?
C846 N841 N842 Ni7 -43.6(13) . . . . ?
N11B Ni7 N842 C843 -122.9(5) . . . . ?
N942 Ni7 N842 C843 14.3(15) . . . . ?
N22B Ni7 N842 C843 160.5(5) . . . . ?
N931 Ni7 N842 C843 59.2(5) . . . . ?
N831 Ni7 N842 C843 -23.4(5) . . . . ?
N11B Ni7 N842 N841 85.5(8) . . . . ?
N942 Ni7 N842 N841 -137.3(13) . . . . ?
N22B Ni7 N842 N841 8.9(9) . . . . ?
N931 Ni7 N842 N841 -92.4(8) . . . . ?
N831 Ni7 N842 N841 -175.0(9) . . . . ?
C833 C832 C843 N842 175.7(6) . . . . ?
N831 C832 C843 N842 -3.8(11) . . . . ?
C833 C832 C843 C844 0.6(14) . . . . ?
N831 C832 C843 C844 -178.9(7) . . . . ?
N841 N842 C843 C832 -176.2(11) . . . . ?
Ni7 N842 C843 C832 23.4(9) . . . . ?
N841 N842 C843 C844 0.0 . . . . ?
Ni7 N842 C843 C844 -160.4(6) . . . . ?
C832 C843 C844 C845 175.6(13) . . . . ?
N842 C843 C844 C845 0.0 . . . . ?
N842 N841 C845 C844 0.0 . . . . ?
C846 N841 C845 C844 -162.2(12) . . . . ?
C843 C844 C845 N841 0.0 . . . . ?
N842 N841 C846 C854 -79.9(14) . . . . ?
C845 N841 C846 C854 80.6(15) . . . . ?
N821 C826 C851 C852 0.6(19) . . . . ?
N821 C826 C851 C856 178.6(11) . . . . ?
C856 C851 C852 C853 0.0 . . . . ?
C826 C851 C852 C853 178.1(13) . . . . ?
C851 C852 C853 C854 0.0 . . . . ?
C852 C853 C854 C855 0.0 . . . . ?
C852 C853 C854 C846 -179.6(13) . . . . ?
N841 C846 C854 C853 -7.2(18) . . . . ?
N841 C846 C854 C855 173.2(10) . . . . ?
C853 C854 C855 C856 0.0 . . . . ?
C846 C854 C855 C856 179.6(13) . . . . ?
C853 C854 C855 C861 -179.8(14) . . . . ?
C846 C854 C855 C861 -0.2(15) . . . . ?
C854 C855 C856 C851 0.0 . . . . ?
C861 C855 C856 C851 179.8(13) . . . . ?
C854 C855 C856 C864 -178.3(13) . . . . ?
C861 C855 C856 C864 1.5(16) . . . . ?
C852 C851 C856 C855 0.0 . . . . ?
C826 C851 C856 C855 -178.0(13) . . . . ?
C852 C851 C856 C864 178.3(14) . . . . ?
C826 C851 C856 C864 0.2(16) . . . . ?
C854 C855 C861 C862 -177.5(14) . . . . ?
C856 C855 C861 C862 3(2) . . . . ?
C855 C861 C862 C863 -6(3) . . . . ?
C861 C862 C863 C864 6(3) . . . . ?
C862 C863 C864 C856 -1(3) . . . . ?
C855 C856 C864 C863 -2(2) . . . . ?
C851 C856 C864 C863 179.5(14) . . . . ?
N622 Ni5 N911 C912 60(3) . . . . ?
N442 Ni5 N911 C912 -172.4(6) . . . . ?
N611 Ni5 N911 C912 86.1(5) . . . . ?
N431 Ni5 N911 C912 -95.4(6) . . . . ?
N922 Ni5 N911 C912 -0.1(5) . . . . ?
N622 Ni5 N911 C916 -127(3) . . . . ?
N442 Ni5 N911 C916 0.1(6) . . . . ?
N611 Ni5 N911 C916 -101.4(6) . . . . ?
N431 Ni5 N911 C916 77.0(6) . . . . ?
N922 Ni5 N911 C916 172.3(6) . . . . ?
C916 N911 C912 C923 -179.3(10) . . . . ?
Ni5 N911 C912 C923 -6.4(9) . . . . ?
C916 N911 C912 C913 0.0 . . . . ?
Ni5 N911 C912 C913 172.9(6) . . . . ?
C923 C912 C913 C914 179.3(11) . . . . ?
N911 C912 C913 C914 0.0 . . . . ?
C912 C913 C914 C915 0.0 . . . . ?
C913 C914 C915 C916 0.0 . . . . ?
C914 C915 C916 N911 0.0 . . . . ?
C912 N911 C916 C915 0.0 . . . . ?
Ni5 N911 C916 C915 -172.0(7) . . . . ?
C925 N921 N922 C923 0.0 . . . . ?
C926 N921 N922 C923 -179.0(11) . . . . ?
C925 N921 N922 Ni5 -168.2(9) . . . . ?
C926 N921 N922 Ni5 12.8(14) . . . . ?
N622 Ni5 N922 C923 -166.4(6) . . . . ?
N442 Ni5 N922 C923 45(2) . . . . ?
N611 Ni5 N922 C923 -88.9(6) . . . . ?
N431 Ni5 N922 C923 88.7(6) . . . . ?
N911 Ni5 N922 C923 6.1(5) . . . . ?
N622 Ni5 N922 N921 1.4(9) . . . . ?
N442 Ni5 N922 N921 -147.3(18) . . . . ?
N611 Ni5 N922 N921 78.9(9) . . . . ?
N431 Ni5 N922 N921 -103.5(9) . . . . ?
N911 Ni5 N922 N921 173.9(9) . . . . ?
N911 C912 C923 C924 -172.1(8) . . . . ?
C913 C912 C923 C924 8.6(15) . . . . ?
N911 C912 C923 N922 12.1(11) . . . . ?
C913 C912 C923 N922 -167.2(6) . . . . ?
N921 N922 C923 C912 176.9(10) . . . . ?
Ni5 N922 C923 C912 -11.6(9) . . . . ?
N921 N922 C923 C924 0.0 . . . . ?
Ni5 N922 C923 C924 171.5(7) . . . . ?
C912 C923 C924 C925 -176.1(14) . . . . ?
N922 C923 C924 C925 0.0 . . . . ?
N922 N921 C925 C924 0.0 . . . . ?
C926 N921 C925 C924 178.9(13) . . . . ?
C923 C924 C925 N921 0.0 . . . . ?
C925 N921 C926 C951 17.4(17) . . . . ?
N922 N921 C926 C951 -163.8(9) . . . . ?
N11B Ni7 N931 C932 160(8) . . . . ?
N942 Ni7 N931 C932 15.9(5) . . . . ?
N22B Ni7 N931 C932 106.4(5) . . . . ?
N842 Ni7 N931 C932 -150.6(5) . . . . ?
N831 Ni7 N931 C932 -74.5(5) . . . . ?
N11B Ni7 N931 C936 -34(8) . . . . ?
N942 Ni7 N931 C936 -177.9(7) . . . . ?
N22B Ni7 N931 C936 -87.3(6) . . . . ?
N842 Ni7 N931 C936 15.7(6) . . . . ?
N831 Ni7 N931 C936 91.8(6) . . . . ?
C936 N931 C932 C943 178.8(10) . . . . ?
Ni7 N931 C932 C943 -13.7(9) . . . . ?
C936 N931 C932 C933 0.0 . . . . ?
Ni7 N931 C932 C933 167.5(6) . . . . ?
C943 C932 C933 C934 -178.7(10) . . . . ?
N931 C932 C933 C934 0.0 . . . . ?
C932 C933 C934 C935 0.0 . . . . ?
C933 C934 C935 C936 0.0 . . . . ?
C934 C935 C936 N931 0.0 . . . . ?
C932 N931 C936 C935 0.0 . . . . ?
Ni7 N931 C936 C935 -165.2(7) . . . . ?
C946 N941 N942 C943 176.3(12) . . . . ?
C945 N941 N942 C943 0.0 . . . . ?
C946 N941 N942 Ni7 -26.8(14) . . . . ?
C945 N941 N942 Ni7 156.9(10) . . . . ?
N11B Ni7 N942 N941 9.5(9) . . . . ?
N22B Ni7 N942 N941 87.0(9) . . . . ?
N842 Ni7 N942 N941 -126.0(14) . . . . ?
N931 Ni7 N942 N941 -172.2(9) . . . . ?
N831 Ni7 N942 N941 -89.5(9) . . . . ?
N11B Ni7 N942 C943 165.6(6) . . . . ?
N22B Ni7 N942 C943 -116.9(6) . . . . ?
N842 Ni7 N942 C943 30.1(15) . . . . ?
N931 Ni7 N942 C943 -16.1(5) . . . . ?
N831 Ni7 N942 C943 66.6(6) . . . . ?
C933 C932 C943 C944 -5.4(15) . . . . ?
N931 C932 C943 C944 175.9(8) . . . . ?
C933 C932 C943 N942 178.9(6) . . . . ?
N931 C932 C943 N942 0.2(11) . . . . ?
N941 N942 C943 C932 176.8(11) . . . . ?
Ni7 N942 C943 C932 14.2(10) . . . . ?
N941 N942 C943 C944 0.0 . . . . ?
Ni7 N942 C943 C944 -162.6(7) . . . . ?
C932 C943 C944 C945 -176.0(14) . . . . ?
N942 C943 C944 C945 0.0 . . . . ?
C943 C944 C945 N941 0.0 . . . . ?
C946 N941 C945 C944 -175.7(14) . . . . ?
N942 N941 C945 C944 0.0 . . . . ?
N942 N941 C946 C954 -77.3(15) . . . . ?
C945 N941 C946 C954 97.9(15) . . . . ?
N921 C926 C951 C952 -108.7(11) . . . . ?
N921 C926 C951 C956 74.3(14) . . . . ?
C956 C951 C952 C953 0.0 . . . . ?
C926 C951 C952 C953 -177.0(11) . . . . ?
C951 C952 C953 C954 0.0 . . . . ?
C952 C953 C954 C955 0.0 . . . . ?
C952 C953 C954 C946 -174.2(11) . . . . ?
N941 C946 C954 C955 176.3(11) . . . . ?
N941 C946 C954 C953 -9.6(18) . . . . ?
C953 C954 C955 C956 0.0 . . . . ?
C946 C954 C955 C956 174.0(12) . . . . ?
C953 C954 C955 C964 177.3(13) . . . . ?
C946 C954 C955 C964 -8.8(14) . . . . ?
C954 C955 C956 C951 0.0 . . . . ?
C964 C955 C956 C951 -177.2(13) . . . . ?
C954 C955 C956 C961 -178.9(12) . . . . ?
C964 C955 C956 C961 3.9(15) . . . . ?
C952 C951 C956 C955 0.0 . . . . ?
C926 C951 C956 C955 176.9(12) . . . . ?
C952 C951 C956 C961 178.8(13) . . . . ?
C926 C951 C956 C961 -4.2(15) . . . . ?
C955 C956 C961 C962 -2(2) . . . . ?
C951 C956 C961 C962 179.1(13) . . . . ?
C956 C961 C962 C963 -3(3) . . . . ?
C961 C962 C963 C964 5(3) . . . . ?
C962 C963 C964 C955 -3(3) . . . . ?
C954 C955 C964 C963 -178.5(14) . . . . ?
C956 C955 C964 C963 -1(2) . . . . ?
N231 Ni3 N11A C12A -95.3(7) . . . . ?
N242 Ni3 N11A C12A -173.4(7) . . . . ?
N22A Ni3 N11A C12A -2.0(6) . . . . ?
N331 Ni3 N11A C12A 86.0(7) . . . . ?
N342 Ni3 N11A C12A 66(3) . . . . ?
N231 Ni3 N11A C16A 89.3(7) . . . . ?
N242 Ni3 N11A C16A 11.2(7) . . . . ?
N22A Ni3 N11A C16A -177.4(7) . . . . ?
N331 Ni3 N11A C16A -89.4(8) . . . . ?
N342 Ni3 N11A C16A -110(3) . . . . ?
C16A N11A C12A C23A 176.8(12) . . . . ?
Ni3 N11A C12A C23A 1.2(11) . . . . ?
C16A N11A C12A C13A 0.0 . . . . ?
Ni3 N11A C12A C13A -175.6(7) . . . . ?
C23A C12A C13A C14A -176.4(13) . . . . ?
N11A C12A C13A C14A 0.0 . . . . ?
C12A C13A C14A C15A 0.0 . . . . ?
C13A C14A C15A C16A 0.0 . . . . ?
C14A C15A C16A N11A 0.0 . . . . ?
C12A N11A C16A C15A 0.0 . . . . ?
Ni3 N11A C16A C15A 175.2(8) . . . . ?
C26A N21A N22A C23A 172.8(15) . . . . ?
C25A N21A N22A C23A 0.0 . . . . ?
C26A N21A N22A Ni3 -2.4(19) . . . . ?
C25A N21A N22A Ni3 -175.2(13) . . . . ?
N11A Ni3 N22A C23A 2.3(6) . . . . ?
N231 Ni3 N22A C23A 92.7(7) . . . . ?
N242 Ni3 N22A C23A 48(3) . . . . ?
N331 Ni3 N22A C23A -89.4(8) . . . . ?
N342 Ni3 N22A C23A -166.2(7) . . . . ?
N11A Ni3 N22A N21A 177.4(12) . . . . ?
N231 Ni3 N22A N21A -92.2(12) . . . . ?
N242 Ni3 N22A N21A -136(2) . . . . ?
N331 Ni3 N22A N21A 85.7(12) . . . . ?
N342 Ni3 N22A N21A 8.9(12) . . . . ?
C13A C12A C23A N22A 177.6(7) . . . . ?
N11A C12A C23A N22A 1.0(14) . . . . ?
C13A C12A C23A C24A -1.6(17) . . . . ?
N11A C12A C23A C24A -178.2(9) . . . . ?
N21A N22A C23A C12A -179.4(14) . . . . ?
Ni3 N22A C23A C12A -2.6(12) . . . . ?
N21A N22A C23A C24A 0.0 . . . . ?
Ni3 N22A C23A C24A 176.8(8) . . . . ?
C12A C23A C24A C25A 179.3(16) . . . . ?
N22A C23A C24A C25A 0.0 . . . . ?
C26A N21A C25A C24A -172.1(16) . . . . ?
N22A N21A C25A C24A 0.0 . . . . ?
C23A C24A C25A N21A 0.0 . . . . ?
C25A N21A C26A C51A -27(2) . . . . ?
N22A N21A C26A C51A 161.6(11) . . . . ?
N42B Ni8 N31A C32A -58(2) . . . . ?
N11C Ni8 N31A C32A 98.7(7) . . . . ?
N22C Ni8 N31A C32A 175.4(7) . . . . ?
N31B Ni8 N31A C32A -82.5(6) . . . . ?
N42A Ni8 N31A C32A 5.7(6) . . . . ?
N42B Ni8 N31A C36A 112.5(19) . . . . ?
N11C Ni8 N31A C36A -90.5(8) . . . . ?
N22C Ni8 N31A C36A -13.8(8) . . . . ?
N31B Ni8 N31A C36A 88.2(7) . . . . ?
N42A Ni8 N31A C36A 176.5(8) . . . . ?
C36A N31A C32A C43A -177.5(13) . . . . ?
Ni8 N31A C32A C43A -6.4(11) . . . . ?
C36A N31A C32A C33A 0.0 . . . . ?
Ni8 N31A C32A C33A 171.1(8) . . . . ?
C43A C32A C33A C34A 177.2(14) . . . . ?
N31A C32A C33A C34A 0.0 . . . . ?
C32A C33A C34A C35A 0.0 . . . . ?
C33A C34A C35A C36A 0.0 . . . . ?
C34A C35A C36A N31A 0.0 . . . . ?
C32A N31A C36A C35A 0.0 . . . . ?
Ni8 N31A C36A C35A -170.4(8) . . . . ?
C46A N41A N42A C43A -174.1(17) . . . . ?
C45A N41A N42A C43A 0.0 . . . . ?
C46A N41A N42A Ni8 11(2) . . . . ?
C45A N41A N42A Ni8 -175.4(12) . . . . ?
N42B Ni8 N42A C43A 161.9(8) . . . . ?
N11C Ni8 N42A C43A -92.6(7) . . . . ?
N31A Ni8 N42A C43A -4.2(7) . . . . ?
N22C Ni8 N42A C43A -69(3) . . . . ?
N31B Ni8 N42A C43A 84.0(7) . . . . ?
N42B Ni8 N42A N41A -22.8(12) . . . . ?
N11C Ni8 N42A N41A 82.7(11) . . . . ?
N31A Ni8 N42A N41A 171.1(12) . . . . ?
N22C Ni8 N42A N41A 106(3) . . . . ?
N31B Ni8 N42A N41A -100.8(12) . . . . ?
C33A C32A C43A C44A 12.6(19) . . . . ?
N31A C32A C43A C44A -170.1(10) . . . . ?
C33A C32A C43A N42A -174.7(7) . . . . ?
N31A C32A C43A N42A 2.6(14) . . . . ?
N41A N42A C43A C32A -174.5(14) . . . . ?
Ni8 N42A C43A C32A 2.2(12) . . . . ?
N41A N42A C43A C44A 0.0 . . . . ?
Ni8 N42A C43A C44A 176.7(9) . . . . ?
C32A C43A C44A C45A 173.2(18) . . . . ?
N42A C43A C44A C45A 0.0 . . . . ?
C46A N41A C45A C44A 174.0(17) . . . . ?
N42A N41A C45A C44A 0.0 . . . . ?
C43A C44A C45A N41A 0.0 . . . . ?
C45A N41A C46A C54A -84.0(17) . . . . ?
N42A N41A C46A C54A 89.0(19) . . . . ?
N21A C26A C51A C52A 108.5(13) . . . . ?
N21A C26A C51A C56A -79.0(17) . . . . ?
C56A C51A C52A C53A 0.0 . . . . ?
C26A C51A C52A C53A 173.0(12) . . . . ?
C51A C52A C53A C54A 0.0 . . . . ?
C52A C53A C54A C55A 0.0 . . . . ?
C52A C53A C54A C46A -175.7(13) . . . . ?
N41A C46A C54A C55A 175.9(12) . . . . ?
N41A C46A C54A C53A -8(2) . . . . ?
C53A C54A C55A C56A 0.0 . . . . ?
C46A C54A C55A C56A 175.8(13) . . . . ?
C53A C54A C55A C61A -177.9(14) . . . . ?
C46A C54A C55A C61A -2.2(16) . . . . ?
C54A C55A C56A C51A 0.0 . . . . ?
C61A C55A C56A C51A 178.0(14) . . . . ?
C54A C55A C56A C64A 176.8(14) . . . . ?
C61A C55A C56A C64A -5.2(16) . . . . ?
C52A C51A C56A C55A 0.0 . . . . ?
C26A C51A C56A C55A -172.1(14) . . . . ?
C52A C51A C56A C64A -176.8(14) . . . . ?
C26A C51A C56A C64A 11.1(16) . . . . ?
C56A C55A C61A C62A 2(2) . . . . ?
C54A C55A C61A C62A -180.0(14) . . . . ?
C55A C61A C62A C63A 2(3) . . . . ?
C61A C62A C63A C64A -4(3) . . . . ?
C62A C63A C64A C56A 1(3) . . . . ?
C55A C56A C64A C63A 4(2) . . . . ?
C51A C56A C64A C63A -179.3(14) . . . . ?
N942 Ni7 N11B C12B 101.0(5) . . . . ?
N22B Ni7 N11B C12B 11.3(5) . . . . ?
N842 Ni7 N11B C12B -92.2(5) . . . . ?
N931 Ni7 N11B C12B -42(8) . . . . ?
N831 Ni7 N11B C12B -168.0(5) . . . . ?
N942 Ni7 N11B C16B -91.4(6) . . . . ?
N22B Ni7 N11B C16B 178.9(7) . . . . ?
N842 Ni7 N11B C16B 75.4(6) . . . . ?
N931 Ni7 N11B C16B 125(8) . . . . ?
N831 Ni7 N11B C16B -0.4(7) . . . . ?
C16B N11B C12B C23B 179.8(10) . . . . ?
Ni7 N11B C12B C23B -12.4(9) . . . . ?
C16B N11B C12B C13B 0.0 . . . . ?
Ni7 N11B C12B C13B 167.8(7) . . . . ?
C23B C12B C13B C14B -179.8(12) . . . . ?
N11B C12B C13B C14B 0.0 . . . . ?
C12B C13B C14B C15B 0.0 . . . . ?
C13B C14B C15B C16B 0.0 . . . . ?
C14B C15B C16B N11B 0.0 . . . . ?
C12B N11B C16B C15B 0.0 . . . . ?
Ni7 N11B C16B C15B -167.2(7) . . . . ?
C26B N21B N22B C23B 173.3(14) . . . . ?
C25B N21B N22B C23B 0.0 . . . . ?
C26B N21B N22B Ni7 -2.4(17) . . . . ?
C25B N21B N22B Ni7 -175.6(11) . . . . ?
N11B Ni7 N22B N21B 167.3(10) . . . . ?
N942 Ni7 N22B N21B 63.2(10) . . . . ?
N842 Ni7 N22B N21B -106.4(10) . . . . ?
N931 Ni7 N22B N21B -15.0(10) . . . . ?
N831 Ni7 N22B N21B 178(100) . . . . ?
N11B Ni7 N22B C23B -8.2(6) . . . . ?
N942 Ni7 N22B C23B -112.3(6) . . . . ?
N842 Ni7 N22B C23B 78.1(6) . . . . ?
N931 Ni7 N22B C23B 169.6(6) . . . . ?
N831 Ni7 N22B C23B 3(7) . . . . ?
N11B C12B C23B N22B 4.9(11) . . . . ?
C13B C12B C23B N22B -175.3(7) . . . . ?
N11B C12B C23B C24B -165.0(9) . . . . ?
C13B C12B C23B C24B 14.8(17) . . . . ?
N21B N22B C23B C12B -172.4(12) . . . . ?
Ni7 N22B C23B C12B 4.4(11) . . . . ?
N21B N22B C23B C24B 0.0 . . . . ?
Ni7 N22B C23B C24B 176.8(8) . . . . ?
C12B C23B C24B C25B 170.6(15) . . . . ?
N22B C23B C24B C25B 0.0 . . . . ?
C26B N21B C25B C24B -172.6(16) . . . . ?
N22B N21B C25B C24B 0.0 . . . . ?
C23B C24B C25B N21B 0.0 . . . . ?
C25B N21B C26B C51B -102.9(14) . . . . ?
N22B N21B C26B C51B 85.4(16) . . . . ?
N42B Ni8 N31B C32B -5.9(6) . . . . ?
N11C Ni8 N31B C32B -171(8) . . . . ?
N31A Ni8 N31B C32B 167.7(6) . . . . ?
N22C Ni8 N31B C32B -95.2(6) . . . . ?
N42A Ni8 N31B C32B 90.0(6) . . . . ?
N42B Ni8 N31B C36B -179.4(8) . . . . ?
N11C Ni8 N31B C36B 15(9) . . . . ?
N31A Ni8 N31B C36B -5.8(8) . . . . ?
N22C Ni8 N31B C36B 91.3(7) . . . . ?
N42A Ni8 N31B C36B -83.5(8) . . . . ?
C36B N31B C32B C43B 178.8(12) . . . . ?
Ni8 N31B C32B C43B 4.7(11) . . . . ?
C36B N31B C32B C33B 0.0 . . . . ?
Ni8 N31B C32B C33B -174.1(7) . . . . ?
C43B C32B C33B C34B -178.8(12) . . . . ?
N31B C32B C33B C34B 0.0 . . . . ?
C32B C33B C34B C35B 0.0 . . . . ?
C33B C34B C35B C36B 0.0 . . . . ?
C34B C35B C36B N31B 0.0 . . . . ?
C32B N31B C36B C35B 0.0 . . . . ?
Ni8 N31B C36B C35B 173.0(8) . . . . ?
C46B N41B N42B C43B -172.4(15) . . . . ?
C45B N41B N42B C43B 0.0 . . . . ?
C46B N41B N42B Ni8 14.4(17) . . . . ?
C45B N41B N42B Ni8 -173.3(10) . . . . ?
N11C Ni8 N42B N41B -1.4(11) . . . . ?
N31A Ni8 N42B N41B 154.7(17) . . . . ?
N22C Ni8 N42B N41B -78.4(10) . . . . ?
N31B Ni8 N42B N41B 179.5(10) . . . . ?
N42A Ni8 N42B N41B 92.8(10) . . . . ?
N11C Ni8 N42B C43B -174.3(7) . . . . ?
N31A Ni8 N42B C43B -18(2) . . . . ?
N22C Ni8 N42B C43B 108.7(7) . . . . ?
N31B Ni8 N42B C43B 6.6(6) . . . . ?
N42A Ni8 N42B C43B -80.1(7) . . . . ?
C33B C32B C43B N42B 179.6(6) . . . . ?
N31B C32B C43B N42B 0.8(13) . . . . ?
C33B C32B C43B C44B -1.9(18) . . . . ?
N31B C32B C43B C44B 179.3(9) . . . . ?
N41B N42B C43B C32B 179.0(13) . . . . ?
Ni8 N42B C43B C32B -6.2(11) . . . . ?
N41B N42B C43B C44B 0.0 . . . . ?
Ni8 N42B C43B C44B 174.8(8) . . . . ?
C32B C43B C44B C45B -178.6(17) . . . . ?
N42B C43B C44B C45B 0.0 . . . . ?
C46B N41B C45B C44B 172.3(15) . . . . ?
N42B N41B C45B C44B 0.0 . . . . ?
C43B C44B C45B N41B 0.0 . . . . ?
C45B N41B C46B C54B -88.0(16) . . . . ?
N42B N41B C46B C54B 83.0(17) . . . . ?
N21B C26B C51B C52B 13.8(17) . . . . ?
N21B C26B C51B C56B -167.0(10) . . . . ?
C56B C51B C52B C53B 0.0 . . . . ?
C26B C51B C52B C53B 179.2(11) . . . . ?
C51B C52B C53B C54B 0.0 . . . . ?
C52B C53B C54B C55B 0.0 . . . . ?
C52B C53B C54B C46B 178.8(12) . . . . ?
N41B C46B C54B C55B -169.4(11) . . . . ?
N41B C46B C54B C53B 11.7(19) . . . . ?
C53B C54B C55B C56B 0.0 . . . . ?
C46B C54B C55B C56B -178.9(12) . . . . ?
C53B C54B C55B C61B 178.5(12) . . . . ?
C46B C54B C55B C61B -0.3(14) . . . . ?
C54B C55B C56B C51B 0.0 . . . . ?
C61B C55B C56B C51B -178.5(12) . . . . ?
C54B C55B C56B C64B 179.3(12) . . . . ?
C61B C55B C56B C64B 0.8(14) . . . . ?
C52B C51B C56B C55B 0.0 . . . . ?
C26B C51B C56B C55B -179.1(11) . . . . ?
C52B C51B C56B C64B -179.3(12) . . . . ?
C26B C51B C56B C64B 1.5(13) . . . . ?
C54B C55B C61B C62B -176.2(13) . . . . ?
C56B C55B C61B C62B 2(2) . . . . ?
C55B C61B C62B C63B -5(3) . . . . ?
C61B C62B C63B C64B 4(3) . . . . ?
C62B C63B C64B C56B -1(2) . . . . ?
C55B C56B C64B C63B -1.6(19) . . . . ?
C51B C56B C64B C63B 177.8(12) . . . . ?
N42B Ni8 N11C C12C -92.3(6) . . . . ?
N31A Ni8 N11C C12C 93.9(6) . . . . ?
N22C Ni8 N11C C12C -4.0(6) . . . . ?
N31B Ni8 N11C C12C 73(9) . . . . ?
N42A Ni8 N11C C12C 171.4(6) . . . . ?
N42B Ni8 N11C C16C 91.4(7) . . . . ?
N31A Ni8 N11C C16C -82.4(7) . . . . ?
N22C Ni8 N11C C16C 179.7(7) . . . . ?
N31B Ni8 N11C C16C -103(9) . . . . ?
N42A Ni8 N11C C16C -4.9(7) . . . . ?
C16C N11C C12C C23C -179.5(12) . . . . ?
Ni8 N11C C12C C23C 4.0(11) . . . . ?
C16C N11C C12C C13C 0.0 . . . . ?
Ni8 N11C C12C C13C -176.5(7) . . . . ?
C23C C12C C13C C14C 179.4(13) . . . . ?
N11C C12C C13C C14C 0.0 . . . . ?
C12C C13C C14C C15C 0.0 . . . . ?
C13C C14C C15C C16C 0.0 . . . . ?
C14C C15C C16C N11C 0.0 . . . . ?
C12C N11C C16C C15C 0.0 . . . . ?
Ni8 N11C C16C C15C 176.1(8) . . . . ?
C26C N21C N22C C23C 179.8(16) . . . . ?
C25C N21C N22C C23C 0.0 . . . . ?
C26C N21C N22C Ni8 -5.4(18) . . . . ?
C25C N21C N22C Ni8 174.8(11) . . . . ?
N42B Ni8 N22C N21C -65.9(11) . . . . ?
N11C Ni8 N22C N21C -171.1(11) . . . . ?
N31A Ni8 N22C N21C 101.7(10) . . . . ?
N31B Ni8 N22C N21C 12.4(11) . . . . ?
N42A Ni8 N22C N21C 165(2) . . . . ?
N42B Ni8 N22C C23C 108.6(8) . . . . ?
N11C Ni8 N22C C23C 3.5(7) . . . . ?
N31A Ni8 N22C C23C -83.8(7) . . . . ?
N31B Ni8 N22C C23C -173.0(7) . . . . ?
N42A Ni8 N22C C23C -21(3) . . . . ?
C13C C12C C23C C24C -9.1(18) . . . . ?
N11C C12C C23C C24C 170.4(9) . . . . ?
C13C C12C C23C N22C 179.6(7) . . . . ?
N11C C12C C23C N22C -0.9(13) . . . . ?
N21C N22C C23C C12C 173.6(13) . . . . ?
Ni8 N22C C23C C12C -2.6(12) . . . . ?
N21C N22C C23C C24C 0.0 . . . . ?
Ni8 N22C C23C C24C -176.2(8) . . . . ?
C12C C23C C24C C25C -171.7(17) . . . . ?
N22C C23C C24C C25C 0.0 . . . . ?
C26C N21C C25C C24C -179.8(17) . . . . ?
N22C N21C C25C C24C 0.0 . . . . ?
C23C C24C C25C N21C 0.0 . . . . ?
C25C N21C C26C C51C 97.5(19) . . . . ?
N22C N21C C26C C51C -82.3(18) . . . . ?
N42C Ni6 N31C C32C -9.1(7) . . . . ?
N631 Ni6 N31C C32C -101.2(8) . . . . ?
N642 Ni6 N31C C32C -178.9(8) . . . . ?
N531 Ni6 N31C C32C 80.3(7) . . . . ?
N542 Ni6 N31C C32C 61(4) . . . . ?
N42C Ni6 N31C C36C 176.3(10) . . . . ?
N631 Ni6 N31C C36C 84.1(10) . . . . ?
N642 Ni6 N31C C36C 6.5(9) . . . . ?
N531 Ni6 N31C C36C -94.4(9) . . . . ?
N542 Ni6 N31C C36C -113(3) . . . . ?
C36C N31C C32C C43C 178.1(16) . . . . ?
Ni6 N31C C32C C43C 3.0(13) . . . . ?
C36C N31C C32C C33C 0.0 . . . . ?
Ni6 N31C C32C C33C -175.1(9) . . . . ?
C43C C32C C33C C34C -178.0(17) . . . . ?
N31C C32C C33C C34C 0.0 . . . . ?
C32C C33C C34C C35C 0.0 . . . . ?
C33C C34C C35C C36C 0.0 . . . . ?
C34C C35C C36C N31C 0.0 . . . . ?
C32C N31C C36C C35C 0.0 . . . . ?
Ni6 N31C C36C C35C 174.3(10) . . . . ?
C45C N41C N42C C43C 0.0 . . . . ?
C46C N41C N42C C43C -175.6(17) . . . . ?
C45C N41C N42C Ni6 -168.4(13) . . . . ?
C46C N41C N42C Ni6 16(2) . . . . ?
N631 Ni6 N42C C43C 104.5(7) . . . . ?
N642 Ni6 N42C C43C 59(3) . . . . ?
N31C Ni6 N42C C43C 13.1(8) . . . . ?
N531 Ni6 N42C C43C -80.3(8) . . . . ?
N542 Ni6 N42C C43C -157.0(8) . . . . ?
N631 Ni6 N42C N41C -87.4(12) . . . . ?
N642 Ni6 N42C N41C -133(2) . . . . ?
N31C Ni6 N42C N41C -178.8(13) . . . . ?
N531 Ni6 N42C N41C 87.8(13) . . . . ?
N542 Ni6 N42C N41C 11.1(13) . . . . ?
N31C C32C C43C N42C 9.0(17) . . . . ?
C33C C32C C43C N42C -172.9(8) . . . . ?
N31C C32C C43C C44C 177.9(11) . . . . ?
C33C C32C C43C C44C -4(2) . . . . ?
N41C N42C C43C C32C 171.5(17) . . . . ?
Ni6 N42C C43C C32C -16.7(15) . . . . ?
N41C N42C C43C C44C 0.0 . . . . ?
Ni6 N42C C43C C44C 171.9(9) . . . . ?
C32C C43C C44C C45C -170(2) . . . . ?
N42C C43C C44C C45C 0.0 . . . . ?
N42C N41C C45C C44C 0.0 . . . . ?
C46C N41C C45C C44C 175.6(17) . . . . ?
C43C C44C C45C N41C 0.0 . . . . ?
C45C N41C C46C C54C 93.5(19) . . . . ?
N42C N41C C46C C54C -91.7(19) . . . . ?
N21C C26C C51C C52C -16(3) . . . . ?
N21C C26C C51C C55C 165.9(16) . . . . ?
C55C C51C C52C C53C -7(3) . . . . ?
C26C C51C C52C C53C 174.6(17) . . . . ?
C51C C52C C53C C54C 7(3) . . . . ?
C52C C53C C54C C56C -5(3) . . . . ?
C52C C53C C54C C46C -177.5(17) . . . . ?
N41C C46C C54C C53C 0(3) . . . . ?
N41C C46C C54C C56C -172.7(15) . . . . ?
C52C C51C C55C C56C 7(2) . . . . ?
C26C C51C C55C C56C -174.9(14) . . . . ?
C52C C51C C55C C64C -173.9(13) . . . . ?
C26C C51C C55C C64C 4(2) . . . . ?
C64C C55C C56C C61C 0.0 . . . . ?
C51C C55C C56C C61C 179.2(14) . . . . ?
C64C C55C C56C C54C 174.8(14) . . . . ?
C51C C55C C56C C54C -6.0(16) . . . . ?
C53C C54C C56C C55C 5(2) . . . . ?
C46C C54C C56C C55C 177.8(12) . . . . ?
C53C C54C C56C C61C 179.9(14) . . . . ?
C46C C54C C56C C61C -7(2) . . . . ?
C55C C56C C61C C62C 0.0 . . . . ?
C54C C56C C61C C62C -174.7(15) . . . . ?
C56C C61C C62C C63C 0.0 . . . . ?
C61C C62C C63C C64C 0.0 . . . . ?
C62C C63C C64C C55C 0.0 . . . . ?
C56C C55C C64C C63C 0.0 . . . . ?
C51C C55C C64C C63C -179.2(14) . . . . ?
