#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/78/7007871.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_7007871
loop_
_publ_author_name
'Cotton, F. Albert'
'Chao, Hui'
'Murillo, Carlos A.'
'Wang, Qingsheng'
_publ_section_title
;
 A trimetal chain cocooned by two heptadentate polypyridylamide
 ligands.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5416
_journal_page_last               5422
_journal_paper_doi               10.1039/b612076h
_journal_year                    2006
_chemical_formula_moiety         Ni3(C29H27N9)2Cl2,4CH3OH,0.5H2O
_chemical_formula_sum            'C62 H70 Cl2 N18 Ni3 O4.5'
_chemical_formula_weight         1386.39
_chemical_name_common            Ni3(epeptea)2Cl2,4CH3OH,0.5H2O
_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                 98.094(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.001(5)
_cell_length_b                   44.077(11)
_cell_length_c                   13.966(3)
_cell_measurement_reflns_used    17773
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      23.06
_cell_measurement_theta_min      3.30
_cell_volume                     12799(5)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    XP
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'BRUKER SMART 1000'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0855
_diffrn_reflns_av_sigmaI/netI    0.1164
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            50163
_diffrn_reflns_theta_full        23.06
_diffrn_reflns_theta_max         23.06
_diffrn_reflns_theta_min         3.30
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.020
_exptl_absorpt_correction_T_max  0.9320
_exptl_absorpt_correction_T_min  0.8067
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             5776
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.314
_refine_diff_density_min         -0.783
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1631
_refine_ls_number_reflns         17773
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.1478
_refine_ls_R_factor_gt           0.0755
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0583P)²+97.5218P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1718
_refine_ls_wR_factor_ref         0.2092
_reflns_number_gt                9840
_reflns_number_total             17773
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b612076h.txt
_cod_data_source_block           cif7
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C62 H70 Cl2 N18 Ni3 O4.50'
_cod_database_code               7007871
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 0.20405(6) 0.42240(3) 0.81684(9) 0.0324(3) Uani 1 1 d . . .
Ni2 Ni 0.17743(6) 0.37351(3) 0.75101(9) 0.0285(3) Uani 1 1 d . . .
Ni3 Ni 0.15036(6) 0.32507(3) 0.68113(9) 0.0303(3) Uani 1 1 d . . .
N1 N 0.2217(4) 0.43207(17) 0.6771(6) 0.038(2) Uani 1 1 d . . .
N2 N 0.1592(4) 0.39047(16) 0.6260(6) 0.0327(19) Uani 1 1 d . . .
N3 N 0.0992(4) 0.34855(16) 0.5725(5) 0.0321(19) Uani 1 1 d . . .
N4 N 0.0378(4) 0.30452(18) 0.5247(6) 0.046(2) Uani 1 1 d . . .
H4 H -0.0025 0.2992 0.5130 0.055 Uiso 1 1 calc R . .
N5 N 0.1304(4) 0.28449(16) 0.6219(5) 0.0292(18) Uani 1 1 d . . .
N6 N 0.2225(4) 0.26319(16) 0.7172(6) 0.034(2) Uani 1 1 d . . .
H6 H 0.2534 0.2505 0.7105 0.041 Uiso 1 1 calc R . .
N7 N 0.2066(4) 0.30830(16) 0.7999(5) 0.0306(19) Uani 1 1 d . . .
N8 N 0.1950(4) 0.35482(16) 0.8742(5) 0.0292(18) Uani 1 1 d . . .
N9 N 0.1820(4) 0.40171(17) 0.9433(6) 0.035(2) Uani 1 1 d . . .
N10 N 0.2324(4) 0.33214(17) 0.6152(6) 0.036(2) Uani 1 1 d . . .
N11 N 0.2640(4) 0.36842(16) 0.7332(6) 0.0322(19) Uani 1 1 d . . .
N12 N 0.2945(4) 0.40591(16) 0.8470(6) 0.0320(19) Uani 1 1 d . . .
N13 N 0.3220(4) 0.44421(18) 0.9619(6) 0.044(2) Uani 1 1 d . . .
H13 H 0.3397 0.4459 1.0218 0.053 Uiso 1 1 calc R . .
N14 N 0.2273(4) 0.46335(17) 0.8707(6) 0.036(2) Uani 1 1 d . . .
N15 N 0.1319(4) 0.48444(18) 0.7818(7) 0.046(2) Uani 1 1 d . . .
H15 H 0.1197 0.5007 0.7488 0.055 Uiso 1 1 calc R . .
N16 N 0.1098(4) 0.43225(17) 0.7784(6) 0.036(2) Uani 1 1 d . . .
N17 N 0.0921(3) 0.38018(16) 0.7698(5) 0.0290(18) Uani 1 1 d . . .
N18 N 0.0723(4) 0.32865(17) 0.7575(5) 0.0328(19) Uani 1 1 d . . .
C1 C 0.2633(5) 0.4540(2) 0.6564(8) 0.047(3) Uani 1 1 d . . .
H1A H 0.2816 0.4666 0.7070 0.057 Uiso 1 1 calc R . .
C2 C 0.2803(5) 0.4587(2) 0.5655(8) 0.050(3) Uani 1 1 d . . .
H2A H 0.3086 0.4745 0.5555 0.060 Uiso 1 1 calc R . .
C3 C 0.2559(5) 0.4406(2) 0.4905(8) 0.048(3) Uani 1 1 d . . .
C4 C 0.2135(5) 0.4175(2) 0.5098(7) 0.042(3) Uani 1 1 d . . .
H4A H 0.1968 0.4040 0.4604 0.051 Uiso 1 1 calc R . .
C5 C 0.1962(5) 0.4144(2) 0.6024(7) 0.035(2) Uani 1 1 d . . .
C6 C 0.2746(7) 0.4434(3) 0.3911(9) 0.077(4) Uani 1 1 d . . .
H6A H 0.2365 0.4398 0.3433 0.093 Uiso 1 1 calc R . .
H6B H 0.2892 0.4642 0.3822 0.093 Uiso 1 1 calc R . .
C7 C 0.3241(9) 0.4228(4) 0.3733(12) 0.128(7) Uani 1 1 d . . .
H7A H 0.3647 0.4291 0.4097 0.192 Uiso 1 1 calc R . .
H7B H 0.3277 0.4227 0.3048 0.192 Uiso 1 1 calc R . .
H7C H 0.3135 0.4025 0.3933 0.192 Uiso 1 1 calc R . .
C8 C 0.1100(5) 0.3787(2) 0.5628(7) 0.035(2) Uani 1 1 d . . .
C9 C 0.0701(5) 0.3954(2) 0.4952(8) 0.046(3) Uani 1 1 d . . .
H9A H 0.0774 0.4163 0.4887 0.056 Uiso 1 1 calc R . .
C10 C 0.0196(5) 0.3816(3) 0.4373(8) 0.053(3) Uani 1 1 d . . .
H10A H -0.0076 0.3931 0.3919 0.063 Uiso 1 1 calc R . .
C11 C 0.0097(5) 0.3517(2) 0.4461(8) 0.049(3) Uani 1 1 d . . .
H11C H -0.0238 0.3419 0.4062 0.059 Uiso 1 1 calc R . .
C12 C 0.0494(5) 0.3357(2) 0.5144(7) 0.037(3) Uani 1 1 d . . .
C13 C 0.0805(5) 0.2809(2) 0.5505(8) 0.044(3) Uani 1 1 d . . .
C14 C 0.0695(5) 0.2535(2) 0.5001(8) 0.056(3) Uani 1 1 d . . .
H14A H 0.0333 0.2510 0.4528 0.067 Uiso 1 1 calc R . .
C15 C 0.1126(6) 0.2305(2) 0.5217(8) 0.058(3) Uani 1 1 d . . .
H15C H 0.1069 0.2122 0.4872 0.070 Uiso 1 1 calc R . .
C16 C 0.1642(5) 0.2337(2) 0.5925(8) 0.050(3) Uani 1 1 d . . .
H16A H 0.1941 0.2179 0.6069 0.060 Uiso 1 1 calc R . .
C17 C 0.1710(5) 0.2613(2) 0.6432(7) 0.036(2) Uani 1 1 d . . .
C18 C 0.2349(5) 0.2809(2) 0.7989(7) 0.034(2) Uani 1 1 d . . .
C19 C 0.2758(5) 0.2699(2) 0.8768(8) 0.049(3) Uani 1 1 d . . .
H19A H 0.2947 0.2506 0.8740 0.059 Uiso 1 1 calc R . .
C20 C 0.2883(6) 0.2872(2) 0.9579(8) 0.049(3) Uani 1 1 d . . .
H20A H 0.3152 0.2797 1.0122 0.059 Uiso 1 1 calc R . .
C21 C 0.2622(5) 0.3154(2) 0.9608(7) 0.039(3) Uani 1 1 d . . .
H21A H 0.2725 0.3276 1.0160 0.047 Uiso 1 1 calc R . .
C22 C 0.2204(5) 0.3261(2) 0.8825(7) 0.035(2) Uani 1 1 d . . .
C23 C 0.1812(5) 0.3711(2) 0.9544(7) 0.032(2) Uani 1 1 d . . .
C24 C 0.1629(5) 0.3582(2) 1.0365(7) 0.042(3) Uani 1 1 d . . .
H24A H 0.1623 0.3369 1.0420 0.051 Uiso 1 1 calc R . .
C25 C 0.1457(6) 0.3755(3) 1.1096(8) 0.056(3) Uani 1 1 d . . .
C26 C 0.1480(7) 0.4064(3) 1.0992(9) 0.069(4) Uani 1 1 d . . .
H26A H 0.1382 0.4192 1.1491 0.083 Uiso 1 1 calc R . .
C27 C 0.1647(6) 0.4188(2) 1.0149(8) 0.051(3) Uani 1 1 d . . .
H27A H 0.1639 0.4400 1.0076 0.061 Uiso 1 1 calc R . .
C28 C 0.1228(7) 0.3615(3) 1.1966(10) 0.082(4) Uani 1 1 d D . .
H28A H 0.0844 0.3724 1.2104 0.098 Uiso 1 1 calc R . .
H28B H 0.1105 0.3404 1.1819 0.098 Uiso 1 1 calc R . .
C29 C 0.1719(10) 0.3622(5) 1.2839(13) 0.173(10) Uani 1 1 d D . .
H29A H 0.2099 0.3513 1.2711 0.259 Uiso 1 1 calc R . .
H29B H 0.1547 0.3527 1.3374 0.259 Uiso 1 1 calc R . .
H29C H 0.1832 0.3831 1.3003 0.259 Uiso 1 1 calc R . .
C30 C 0.2398(5) 0.3191(2) 0.5307(7) 0.036(2) Uani 1 1 d . . .
H30A H 0.2074 0.3058 0.5027 0.044 Uiso 1 1 calc R . .
C31 C 0.2913(5) 0.3238(2) 0.4828(7) 0.043(3) Uani 1 1 d . . .
H31A H 0.2943 0.3138 0.4242 0.051 Uiso 1 1 calc R . .
C32 C 0.3386(5) 0.3436(2) 0.5223(7) 0.044(3) Uani 1 1 d . . .
C33 C 0.3320(4) 0.3585(2) 0.6073(7) 0.036(2) Uani 1 1 d . . .
H33A H 0.3633 0.3725 0.6341 0.043 Uiso 1 1 calc R . .
C34 C 0.2781(5) 0.3524(2) 0.6534(7) 0.031(2) Uani 1 1 d . . .
C35 C 0.3971(6) 0.3494(3) 0.4692(9) 0.073(4) Uani 1 1 d . . .
H35A H 0.3827 0.3593 0.4070 0.088 Uiso 1 1 calc R . .
H35B H 0.4271 0.3632 0.5079 0.088 Uiso 1 1 calc R . .
C36 C 0.4318(7) 0.3197(4) 0.4519(12) 0.115(7) Uani 1 1 d . . .
H36A H 0.4523 0.3117 0.5132 0.172 Uiso 1 1 calc R . .
H36B H 0.4642 0.3236 0.4102 0.172 Uiso 1 1 calc R . .
H36C H 0.4009 0.3051 0.4212 0.172 Uiso 1 1 calc R . .
C37 C 0.3113(5) 0.3798(2) 0.8024(7) 0.031(2) Uani 1 1 d . . .
C38 C 0.3702(5) 0.3656(2) 0.8323(7) 0.038(3) Uani 1 1 d . . .
H38A H 0.3810 0.3475 0.8030 0.045 Uiso 1 1 calc R . .
C39 C 0.4120(5) 0.3784(3) 0.9051(7) 0.042(3) Uani 1 1 d . . .
H39A H 0.4516 0.3689 0.9257 0.051 Uiso 1 1 calc R . .
C40 C 0.3973(5) 0.4045(2) 0.9478(8) 0.044(3) Uani 1 1 d . . .
H40A H 0.4264 0.4135 0.9969 0.052 Uiso 1 1 calc R . .
C41 C 0.3377(5) 0.4176(2) 0.9168(7) 0.035(2) Uani 1 1 d . . .
C42 C 0.2833(5) 0.4683(2) 0.9284(8) 0.043(3) Uani 1 1 d . . .
C43 C 0.3041(5) 0.4972(2) 0.9573(8) 0.045(3) Uani 1 1 d . . .
H43A H 0.3433 0.4998 0.9982 0.054 Uiso 1 1 calc R . .
C44 C 0.2674(6) 0.5217(2) 0.9262(7) 0.049(3) Uani 1 1 d . . .
H44A H 0.2816 0.5414 0.9446 0.058 Uiso 1 1 calc R . .
C45 C 0.2091(6) 0.5176(2) 0.8672(8) 0.045(3) Uani 1 1 d . . .
H45A H 0.1829 0.5343 0.8458 0.054 Uiso 1 1 calc R . .
C46 C 0.1900(5) 0.4876(2) 0.8402(7) 0.044(3) Uani 1 1 d . . .
C47 C 0.0889(5) 0.4604(2) 0.7652(8) 0.040(3) Uani 1 1 d . . .
C48 C 0.0252(5) 0.4675(2) 0.7280(9) 0.051(3) Uani 1 1 d . . .
H48A H 0.0124 0.4878 0.7172 0.062 Uiso 1 1 calc R . .
C49 C -0.0172(5) 0.4449(3) 0.7081(9) 0.055(3) Uani 1 1 d . . .
H49A H -0.0603 0.4492 0.6839 0.066 Uiso 1 1 calc R . .
C50 C 0.0025(5) 0.4151(2) 0.7232(8) 0.047(3) Uani 1 1 d . . .
H50A H -0.0269 0.3991 0.7091 0.056 Uiso 1 1 calc R . .
C51 C 0.0666(4) 0.4090(2) 0.7596(7) 0.032(2) Uani 1 1 d . . .
C52 C 0.0561(4) 0.3556(2) 0.7933(7) 0.031(2) Uani 1 1 d . . .
C53 C 0.0093(5) 0.3575(2) 0.8555(7) 0.038(3) Uani 1 1 d . . .
H53A H -0.0005 0.3765 0.8802 0.046 Uiso 1 1 calc R . .
C54 C -0.0223(5) 0.3324(2) 0.8812(7) 0.037(3) Uani 1 1 d . . .
C55 C -0.0076(5) 0.3049(2) 0.8399(7) 0.037(3) Uani 1 1 d . . .
H55A H -0.0297 0.2871 0.8519 0.045 Uiso 1 1 calc R . .
C56 C 0.0391(5) 0.30445(19) 0.7822(7) 0.035(2) Uani 1 1 d . . .
H56A H 0.0491 0.2855 0.7572 0.042 Uiso 1 1 calc RD . .
C57 C -0.0657(5) 0.3335(2) 0.9576(8) 0.049(3) Uani 1 1 d . . .
H57A H -0.0862 0.3535 0.9560 0.059 Uiso 1 1 calc R . .
H57B H -0.0997 0.3183 0.9426 0.059 Uiso 1 1 calc R . .
C58 C -0.0323(8) 0.3279(4) 1.0543(11) 0.106(6) Uani 1 1 d . . .
H58A H -0.0174 0.3071 1.0592 0.160 Uiso 1 1 calc R . .
H58B H -0.0615 0.3315 1.1012 0.160 Uiso 1 1 calc R . .
H58C H 0.0042 0.3415 1.0672 0.160 Uiso 1 1 calc R . .
Ni4 Ni 0.67055(6) 0.39734(3) 0.58973(9) 0.0314(3) Uani 1 1 d . . .
Ni5 Ni 0.67574(6) 0.37753(3) 0.75039(9) 0.0289(3) Uani 1 1 d . . .
Ni6 Ni 0.68147(6) 0.35933(3) 0.91250(9) 0.0326(3) Uani 1 1 d . . .
N19 N 0.7026(4) 0.43660(16) 0.6620(6) 0.0333(19) Uani 1 1 d . A .
N20 N 0.6662(4) 0.41690(16) 0.7971(5) 0.0285(18) Uani 1 1 d . A .
N21 N 0.6355(4) 0.39816(17) 0.9395(5) 0.0324(19) Uani 1 1 d . A .
N22 N 0.6024(4) 0.3767(2) 1.0792(6) 0.051(2) Uani 1 1 d . A .
H22 H 0.5671 0.3746 1.1044 0.062 Uiso 1 1 calc R . .
N23 N 0.6876(4) 0.34364(18) 1.0483(6) 0.036(2) Uani 1 1 d . A .
N24 N 0.7710(4) 0.30997(18) 1.0227(6) 0.041(2) Uani 1 1 d . A .
H24 H 0.8075 0.3038 1.0541 0.050 Uiso 1 1 calc R . .
N25 N 0.7271(4) 0.32284(17) 0.8631(6) 0.034(2) Uani 1 1 d . A .
N26 N 0.6848(4) 0.33757(17) 0.7069(6) 0.035(2) Uani 1 1 d . A .
N27 N 0.6432(4) 0.35314(17) 0.5517(6) 0.035(2) Uani 1 1 d . A .
N28 N 0.5921(4) 0.34027(17) 0.8603(6) 0.0325(19) Uani 1 1 d . . .
N29 N 0.5858(3) 0.37314(16) 0.7306(5) 0.0299(19) Uani 1 1 d . . .
N30 N 0.5770(4) 0.40655(17) 0.6025(6) 0.034(2) Uani 1 1 d . . .
N31 N 0.5691(4) 0.44130(19) 0.4712(6) 0.045(2) Uani 1 1 d . . .
H31 H 0.5498 0.4582 0.4531 0.054 Uiso 1 1 calc R . .
N32 N 0.6661(4) 0.41430(18) 0.4555(6) 0.035(2) Uani 1 1 d . . .
N33 N 0.7589(4) 0.3869(2) 0.4284(6) 0.048(2) Uani 1 1 d . . .
H33 H 0.7715 0.3770 0.3806 0.058 Uiso 1 1 calc R . .
N34 N 0.7635(4) 0.38397(17) 0.5982(5) 0.0328(19) Uani 1 1 d . . .
N35 N 0.7649(4) 0.38219(16) 0.7643(5) 0.0285(18) Uani 1 1 d . . .
N36 N 0.7686(4) 0.38337(17) 0.9308(6) 0.0331(19) Uani 1 1 d . B .
C59 C 0.7404(5) 0.4572(2) 0.6227(8) 0.047(3) Uani 1 1 d . . .
H59A H 0.7456 0.4546 0.5574 0.056 Uiso 1 1 calc R . .
C60 C 0.7705(6) 0.4806(3) 0.6695(8) 0.056(3) Uani 1 1 d . A .
H60A H 0.7957 0.4936 0.6370 0.067 Uiso 1 1 calc R . .
C61 C 0.7649(5) 0.4859(2) 0.7665(8) 0.046(3) Uani 1 1 d D . .
C62 C 0.7253(5) 0.4648(2) 0.8124(7) 0.044(3) Uani 1 1 d D A .
H62A H 0.7188 0.4673 0.8771 0.053 Uiso 1 1 calc R . .
C63 C 0.6963(4) 0.43974(18) 0.7541(7) 0.032(2) Uani 1 1 d D . .
C64 C 0.7989(6) 0.5105(3) 0.8274(9) 0.066(4) Uani 0.496(17) 1 d PD A 1
H64A H 0.8152 0.5255 0.7851 0.080 Uiso 0.496(17) 1 calc PR A 1
H64B H 0.7680 0.5208 0.8628 0.080 Uiso 0.496(17) 1 calc PR A 1
C65 C 0.8536(12) 0.4990(6) 0.898(2) 0.086(7) Uani 0.496(17) 1 d PD A 1
H65A H 0.8374 0.4851 0.9428 0.129 Uiso 0.496(17) 1 calc PR A 1
H65B H 0.8750 0.5159 0.9334 0.129 Uiso 0.496(17) 1 calc PR A 1
H65C H 0.8839 0.4884 0.8635 0.129 Uiso 0.496(17) 1 calc PR A 1
C64B C 0.7989(6) 0.5105(3) 0.8274(9) 0.066(4) Uani 0.504(17) 1 d P A 2
H64C H 0.7963 0.5063 0.8956 0.080 Uiso 0.504(17) 1 calc PR A 2
H64D H 0.7772 0.5299 0.8107 0.080 Uiso 0.504(17) 1 calc PR A 2
C65B C 0.8691(8) 0.5132(6) 0.813(2) 0.086(7) Uani 0.504(17) 1 d PD A 2
H65D H 0.8883 0.4931 0.8152 0.129 Uiso 0.504(17) 1 calc PR A 2
H65E H 0.8918 0.5255 0.8648 0.129 Uiso 0.504(17) 1 calc PR A 2
H65F H 0.8721 0.5226 0.7515 0.129 Uiso 0.504(17) 1 calc PR A 2
C66 C 0.6351(4) 0.4219(2) 0.8755(7) 0.032(2) Uani 1 1 d . . .
C67 C 0.5997(5) 0.4483(2) 0.8891(7) 0.037(2) Uani 1 1 d . A .
H67A H 0.5993 0.4647 0.8461 0.044 Uiso 1 1 calc R . .
C68 C 0.5656(5) 0.4496(2) 0.9664(7) 0.041(3) Uani 1 1 d . . .
H68A H 0.5410 0.4670 0.9754 0.049 Uiso 1 1 calc R A .
C69 C 0.5672(5) 0.4260(2) 1.0303(8) 0.043(3) Uani 1 1 d . A .
H69A H 0.5450 0.4272 1.0842 0.051 Uiso 1 1 calc R . .
C70 C 0.6020(5) 0.4004(2) 1.0142(7) 0.037(2) Uani 1 1 d . . .
C71 C 0.6506(5) 0.3554(2) 1.1109(8) 0.044(3) Uani 1 1 d . . .
C72 C 0.6587(5) 0.3462(3) 1.2055(8) 0.064(4) Uani 1 1 d . A .
H72A H 0.6333 0.3553 1.2479 0.076 Uiso 1 1 calc RD . .
C73 C 0.7003(7) 0.3253(3) 1.2400(9) 0.074(4) Uani 1 1 d . . .
H73A H 0.7035 0.3189 1.3047 0.089 Uiso 1 1 calc R A .
C74 C 0.7397(6) 0.3129(3) 1.1771(8) 0.058(3) Uani 1 1 d . A .
H74A H 0.7714 0.2984 1.1989 0.070 Uiso 1 1 calc R . .
C75 C 0.7305(5) 0.3226(2) 1.0818(7) 0.042(3) Uani 1 1 d . . .
C76 C 0.7657(5) 0.3051(2) 0.9235(7) 0.035(2) Uani 1 1 d . . .
C77 C 0.8016(5) 0.2821(2) 0.8908(8) 0.045(3) Uani 1 1 d . A .
H77A H 0.8279 0.2699 0.9354 0.054 Uiso 1 1 calc R . .
C78 C 0.7991(5) 0.2770(2) 0.7939(8) 0.046(3) Uani 1 1 d . . .
H78A H 0.8232 0.2612 0.7709 0.055 Uiso 1 1 calc R A .
C79 C 0.7610(5) 0.2952(2) 0.7313(8) 0.042(3) Uani 1 1 d . A .
H79A H 0.7597 0.2925 0.6643 0.050 Uiso 1 1 calc R . .
C80 C 0.7237(5) 0.31773(19) 0.7661(7) 0.033(2) Uani 1 1 d . . .
C81 C 0.6561(4) 0.3300(2) 0.6135(7) 0.032(2) Uani 1 1 d . . .
C82 C 0.6392(5) 0.3003(2) 0.5841(8) 0.048(3) Uani 1 1 d . A .
H82A H 0.6467 0.2841 0.6282 0.058 Uiso 1 1 calc R . .
C83 C 0.6114(5) 0.2950(2) 0.4898(9) 0.049(3) Uani 1 1 d . . .
C84 C 0.5976(5) 0.3189(3) 0.4294(8) 0.050(3) Uani 1 1 d . A .
H84A H 0.5781 0.3158 0.3653 0.060 Uiso 1 1 calc R . .
C85 C 0.6123(5) 0.3471(2) 0.4629(7) 0.041(3) Uani 1 1 d . . .
H85A H 0.6001 0.3635 0.4214 0.049 Uiso 1 1 calc R A .
C86 C 0.5978(7) 0.2628(3) 0.4543(10) 0.069(4) Uani 1 1 d . A .
H86A H 0.5516 0.2605 0.4325 0.083 Uiso 1 1 calc R . .
H86B H 0.6097 0.2486 0.5080 0.083 Uiso 1 1 calc R . .
C87 C 0.6347(9) 0.2547(3) 0.3717(16) 0.147(9) Uani 1 1 d . . .
H87A H 0.6246 0.2340 0.3510 0.221 Uiso 1 1 calc R A .
H87B H 0.6805 0.2564 0.3934 0.221 Uiso 1 1 calc R . .
H87C H 0.6225 0.2684 0.3180 0.221 Uiso 1 1 calc R . .
C88 C 0.5667(5) 0.3168(2) 0.9070(8) 0.043(3) Uani 1 1 d . . .
H88A H 0.5887 0.3102 0.9667 0.052 Uiso 1 1 calc R . .
C89 C 0.5117(6) 0.3027(2) 0.8710(9) 0.053(3) Uani 1 1 d . . .
H89A H 0.4954 0.2874 0.9080 0.064 Uiso 1 1 calc R . .
C90 C 0.4783(5) 0.3099(2) 0.7807(9) 0.043(3) Uani 1 1 d . . .
C91 C 0.5034(5) 0.3337(2) 0.7330(8) 0.038(3) Uani 1 1 d . . .
H91A H 0.4833 0.3396 0.6715 0.046 Uiso 1 1 calc R . .
C92 C 0.5591(5) 0.3490(2) 0.7762(7) 0.034(2) Uani 1 1 d . . .
C93 C 0.4225(5) 0.2921(2) 0.7341(9) 0.058(3) Uani 1 1 d . . .
H93A H 0.3963 0.3049 0.6864 0.070 Uiso 1 1 calc R . .
H93B H 0.3958 0.2862 0.7832 0.070 Uiso 1 1 calc R . .
C94 C 0.4427(9) 0.2641(4) 0.6849(18) 0.168(10) Uani 1 1 d . . .
H94A H 0.4048 0.2532 0.6555 0.251 Uiso 1 1 calc R . .
H94B H 0.4678 0.2512 0.7321 0.251 Uiso 1 1 calc R . .
H94C H 0.4684 0.2699 0.6354 0.251 Uiso 1 1 calc R . .
C95 C 0.5480(5) 0.3935(2) 0.6731(7) 0.030(2) Uani 1 1 d . . .
C96 C 0.4865(5) 0.4013(2) 0.6888(7) 0.036(2) Uani 1 1 d . . .
H96A H 0.4677 0.3923 0.7392 0.043 Uiso 1 1 calc R . .
C97 C 0.4532(5) 0.4226(2) 0.6287(8) 0.049(3) Uani 1 1 d . . .
H97A H 0.4117 0.4285 0.6387 0.059 Uiso 1 1 calc R . .
C98 C 0.4803(5) 0.4351(2) 0.5551(8) 0.048(3) Uani 1 1 d . . .
H98A H 0.4572 0.4489 0.5123 0.057 Uiso 1 1 calc R . .
C99 C 0.5436(5) 0.4269(2) 0.5445(8) 0.039(3) Uani 1 1 d . . .
C100 C 0.6196(5) 0.4344(2) 0.4201(7) 0.041(3) Uani 1 1 d . . .
C101 C 0.6192(6) 0.4487(3) 0.3328(9) 0.062(4) Uani 1 1 d . . .
H10B H 0.5875 0.4632 0.3118 0.075 Uiso 1 1 calc R . .
C102 C 0.6650(7) 0.4417(3) 0.2773(8) 0.078(4) Uani 1 1 d . . .
H10C H 0.6645 0.4510 0.2167 0.093 Uiso 1 1 calc R . .
C103 C 0.7122(6) 0.4210(3) 0.3089(8) 0.063(4) Uani 1 1 d . . .
H10D H 0.7441 0.4160 0.2706 0.076 Uiso 1 1 calc R . .
C104 C 0.7117(5) 0.4077(2) 0.3999(7) 0.044(3) Uani 1 1 d . . .
C105 C 0.7910(5) 0.3785(2) 0.5189(8) 0.044(3) Uani 1 1 d . . .
C106 C 0.8513(6) 0.3658(3) 0.5245(9) 0.064(4) Uani 1 1 d . . .
H10E H 0.8703 0.3633 0.4680 0.077 Uiso 1 1 calc R . .
C107 C 0.8839(5) 0.3568(3) 0.6114(8) 0.054(3) Uani 1 1 d . . .
H10F H 0.9238 0.3469 0.6147 0.064 Uiso 1 1 calc R . .
C108 C 0.8572(5) 0.3623(2) 0.6942(7) 0.039(3) Uani 1 1 d . . .
H10G H 0.8788 0.3566 0.7550 0.047 Uiso 1 1 calc R . .
C109 C 0.7972(5) 0.3767(2) 0.6863(7) 0.032(2) Uani 1 1 d . . .
C110 C 0.7986(5) 0.3908(2) 0.8544(7) 0.033(2) Uani 1 1 d . . .
C111 C 0.8549(5) 0.4075(2) 0.8626(7) 0.039(3) Uani 1 1 d D B .
H11D H 0.8736 0.4121 0.8072 0.047 Uiso 1 1 calc R . .
C112 C 0.8850(5) 0.4177(2) 0.9571(6) 0.040(3) Uani 1 1 d D . .
C113 C 0.8503(5) 0.4100(2) 1.0365(7) 0.044(3) Uani 1 1 d D B .
H11E H 0.8659 0.4162 1.0999 0.052 Uiso 1 1 calc R . .
C114 C 0.7951(5) 0.3937(2) 1.0179(7) 0.041(3) Uani 1 1 d . . .
H11F H 0.7734 0.3893 1.0707 0.049 Uiso 1 1 calc R B .
C115 C 0.9452(6) 0.4357(3) 0.9681(10) 0.075(4) Uani 0.553(18) 1 d PD B 1
H11A H 0.9523 0.4424 0.9035 0.090 Uiso 0.553(18) 1 calc PR B 1
H11B H 0.9807 0.4220 0.9920 0.090 Uiso 0.553(18) 1 calc PR B 1
C116 C 0.9499(14) 0.4628(6) 1.032(2) 0.118(9) Uani 0.553(18) 1 d PD B 1
H11G H 0.9247 0.4594 1.0844 0.177 Uiso 0.553(18) 1 calc PR B 1
H11H H 0.9336 0.4804 0.9953 0.177 Uiso 0.553(18) 1 calc PR B 1
H11I H 0.9945 0.4661 1.0592 0.177 Uiso 0.553(18) 1 calc PR B 1
C15B C 0.9452(6) 0.4357(3) 0.9681(10) 0.075(4) Uani 0.447(18) 1 d PD B 2
H15A H 0.9349 0.4570 0.9788 0.090 Uiso 0.447(18) 1 calc PR B 2
H15B H 0.9640 0.4345 0.9078 0.090 Uiso 0.447(18) 1 calc PR B 2
C16B C 0.9941(14) 0.4251(7) 1.050(2) 0.118(9) Uani 0.447(18) 1 d PD B 2
H16B H 1.0261 0.4408 1.0664 0.177 Uiso 0.447(18) 1 calc PR B 2
H16C H 1.0149 0.4068 1.0308 0.177 Uiso 0.447(18) 1 calc PR B 2
H16D H 0.9730 0.4207 1.1059 0.177 Uiso 0.447(18) 1 calc PR B 2
Cl1 Cl 0.31352(18) 0.20313(7) 0.7248(2) 0.0709(10) Uani 1 1 d . . .
Cl2 Cl 0.43201(17) 0.46591(8) 1.1349(3) 0.0767(10) Uani 1 1 d . . .
Cl3 Cl 0.0781(2) 0.55355(8) 0.7172(3) 0.0991(14) Uani 1 1 d . . .
Cl4 Cl -0.07331(17) 0.28194(7) 0.3466(2) 0.0723(10) Uani 1 1 d . . .
O1S O 0.8687(4) 0.27012(19) 1.1338(6) 0.072(3) Uani 1 1 d D . .
H1S H 0.8906 0.2847 1.1574 0.108 Uiso 1 1 calc R . .
C1S C 0.9096(9) 0.2469(4) 1.1105(12) 0.137(8) Uani 1 1 d D . .
H1S1 H 0.9507 0.2484 1.1519 0.206 Uiso 1 1 calc R . .
H1S2 H 0.9163 0.2489 1.0434 0.206 Uiso 1 1 calc R . .
H1S3 H 0.8902 0.2273 1.1199 0.206 Uiso 1 1 calc R . .
O2S O 0.8458(5) 0.3861(2) 0.2824(6) 0.084(3) Uani 1 1 d D . .
H2S H 0.8654 0.4023 0.2782 0.126 Uiso 1 1 calc R . .
C2S C 0.8777(6) 0.3630(3) 0.2425(9) 0.067(4) Uani 1 1 d D . .
H2S1 H 0.9235 0.3671 0.2521 0.100 Uiso 1 1 calc R . .
H2S2 H 0.8623 0.3616 0.1738 0.100 Uiso 1 1 calc R . .
H2S3 H 0.8696 0.3439 0.2736 0.100 Uiso 1 1 calc R . .
O3S O 0.4688(5) 0.4762(2) 0.3537(6) 0.088(3) Uani 1 1 d D . .
H3S H 0.4504 0.4595 0.3474 0.132 Uiso 1 1 calc R . .
C3S C 0.4253(7) 0.4981(3) 0.3699(10) 0.074(4) Uani 1 1 d D . .
H3S1 H 0.4245 0.5001 0.4389 0.110 Uiso 1 1 calc R . .
H3S2 H 0.3829 0.4924 0.3382 0.110 Uiso 1 1 calc R . .
H3S3 H 0.4377 0.5173 0.3442 0.110 Uiso 1 1 calc R . .
O4S O 0.5113(5) 0.3763(3) 1.2226(9) 0.134(5) Uani 1 1 d D . .
H4S H 0.5336 0.3638 1.2569 0.201 Uiso 1 1 calc RD . .
C4S C 0.4864(9) 0.3959(4) 1.2782(13) 0.126(7) Uani 1 1 d D . .
H4S1 H 0.5202 0.4042 1.3254 0.189 Uiso 1 1 calc R . .
H4S2 H 0.4549 0.3857 1.3115 0.189 Uiso 1 1 calc R . .
H4S3 H 0.4657 0.4122 1.2387 0.189 Uiso 1 1 calc R . .
O5S O 0.4599(6) 0.3185(3) 0.2033(9) 0.139(5) Uani 1 1 d D . .
H5S H 0.4764 0.3039 0.2349 0.209 Uiso 1 1 calc R . .
C5S C 0.4627(10) 0.3139(4) 0.1076(11) 0.140(8) Uani 1 1 d D . .
H5S1 H 0.4525 0.3326 0.0723 0.210 Uiso 1 1 calc R . .
H5S2 H 0.4320 0.2983 0.0831 0.210 Uiso 1 1 calc R . .
H5S3 H 0.5057 0.3074 0.0992 0.210 Uiso 1 1 calc R . .
O6S O 0.5669(5) 0.4967(3) 0.1525(8) 0.110(4) Uani 1 1 d D . .
H6S H 0.5328 0.4874 0.1553 0.165 Uiso 1 1 calc R . .
C6S C 0.5678(7) 0.5219(3) 0.2050(11) 0.092(5) Uani 1 1 d D . .
H6S1 H 0.5432 0.5187 0.2580 0.138 Uiso 1 1 calc R . .
H6S2 H 0.5490 0.5384 0.1647 0.138 Uiso 1 1 calc R . .
H6S3 H 0.6119 0.5269 0.2307 0.138 Uiso 1 1 calc R . .
O7S O 0.3442(16) 0.3635(4) 1.2203(17) 0.36(2) Uani 1 1 d D . .
H7S H 0.3801 0.3556 1.2196 0.544 Uiso 1 1 calc R . .
C7S C 0.3307(9) 0.3811(4) 1.1450(12) 0.117(6) Uani 1 1 d D . .
H7S1 H 0.2845 0.3834 1.1299 0.176 Uiso 1 1 calc R . .
H7S2 H 0.3475 0.3723 1.0901 0.176 Uiso 1 1 calc R . .
H7S3 H 0.3502 0.4009 1.1591 0.176 Uiso 1 1 calc R . .
O8S O 0.0579(10) 0.2186(3) 0.7552(13) 0.247(11) Uani 1 1 d D . .
H8S H 0.0476 0.2367 0.7599 0.371 Uiso 1 1 calc RD . .
C8S C 0.1146(12) 0.2133(5) 0.8143(19) 0.173(10) Uani 1 1 d D . .
H8SB H 0.1487 0.2102 0.7752 0.259 Uiso 1 1 calc R . .
H8SC H 0.1102 0.1953 0.8529 0.259 Uiso 1 1 calc R . .
H8SD H 0.1250 0.2306 0.8566 0.259 Uiso 1 1 calc R . .
O9S O 0.1387(12) 0.5390(6) 0.5270(18) 0.285(11) Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
N14 Ni1 N12 94.3(3) . . ?
N14 Ni1 N16 94.8(3) . . ?
N12 Ni1 N16 170.9(3) . . ?
N14 Ni1 N1 95.9(3) . . ?
N12 Ni1 N1 89.0(3) . . ?
N16 Ni1 N1 90.2(3) . . ?
N14 Ni1 N9 98.5(3) . . ?
N12 Ni1 N9 88.9(3) . . ?
N16 Ni1 N9 89.6(3) . . ?
N1 Ni1 N9 165.6(3) . . ?
N14 Ni1 Ni2 179.2(2) . . ?
N12 Ni1 Ni2 85.3(2) . . ?
N16 Ni1 Ni2 85.6(2) . . ?
N1 Ni1 Ni2 83.5(2) . . ?
N9 Ni1 Ni2 82.2(2) . . ?
N17 Ni2 N11 177.7(3) . . ?
N17 Ni2 N2 89.7(3) . . ?
N11 Ni2 N2 89.9(3) . . ?
N17 Ni2 N8 90.5(3) . . ?
N11 Ni2 N8 90.0(3) . . ?
N2 Ni2 N8 177.6(3) . . ?
N17 Ni2 Ni1 88.9(2) . . ?
N11 Ni2 Ni1 88.9(2) . . ?
N2 Ni2 Ni1 90.3(2) . . ?
N8 Ni2 Ni1 92.2(2) . . ?
N17 Ni2 Ni3 91.2(2) . . ?
N11 Ni2 Ni3 91.1(2) . . ?
N2 Ni2 Ni3 88.3(2) . . ?
N8 Ni2 Ni3 89.3(2) . . ?
Ni1 Ni2 Ni3 178.57(7) . . ?
N5 Ni3 N3 95.1(3) . . ?
N5 Ni3 N7 94.4(3) . . ?
N3 Ni3 N7 170.4(3) . . ?
N5 Ni3 N18 98.4(3) . . ?
N3 Ni3 N18 88.4(3) . . ?
N7 Ni3 N18 91.0(3) . . ?
N5 Ni3 N10 95.1(3) . . ?
N3 Ni3 N10 88.7(3) . . ?
N7 Ni3 N10 89.7(3) . . ?
N18 Ni3 N10 166.4(3) . . ?
N5 Ni3 Ni2 178.3(2) . . ?
N3 Ni3 Ni2 85.4(2) . . ?
N7 Ni3 Ni2 85.1(2) . . ?
N18 Ni3 Ni2 83.2(2) . . ?
N10 Ni3 Ni2 83.3(2) . . ?
C5 N1 C1 116.2(9) . . ?
C5 N1 Ni1 120.2(6) . . ?
C1 N1 Ni1 123.3(7) . . ?
C8 N2 C5 122.5(8) . . ?
C8 N2 Ni2 118.9(6) . . ?
C5 N2 Ni2 118.5(6) . . ?
C12 N3 C8 118.4(8) . . ?
C12 N3 Ni3 121.4(6) . . ?
C8 N3 Ni3 119.9(7) . . ?
C13 N4 C12 130.2(9) . . ?
C13 N4 H4 114.9 . . ?
C12 N4 H4 114.9 . . ?
C17 N5 C13 118.6(8) . . ?
C17 N5 Ni3 120.3(6) . . ?
C13 N5 Ni3 120.6(6) . . ?
C18 N6 C17 133.4(8) . . ?
C18 N6 H6 113.3 . . ?
C17 N6 H6 113.3 . . ?
C18 N7 C22 118.3(8) . . ?
C18 N7 Ni3 121.5(6) . . ?
C22 N7 Ni3 120.0(6) . . ?
C22 N8 C23 122.0(8) . . ?
C22 N8 Ni2 120.0(6) . . ?
C23 N8 Ni2 117.9(6) . . ?
C27 N9 C23 117.7(9) . . ?
C27 N9 Ni1 119.9(7) . . ?
C23 N9 Ni1 122.3(6) . . ?
C30 N10 C34 117.5(8) . . ?
C30 N10 Ni3 122.0(7) . . ?
C34 N10 Ni3 120.3(6) . . ?
C37 N11 C34 122.3(8) . . ?
C37 N11 Ni2 118.6(6) . . ?
C34 N11 Ni2 119.1(6) . . ?
C41 N12 C37 117.4(8) . . ?
C41 N12 Ni1 122.3(6) . . ?
C37 N12 Ni1 119.9(6) . . ?
C42 N13 C41 131.4(9) . . ?
C42 N13 H13 114.3 . . ?
C41 N13 H13 114.3 . . ?
C42 N14 C46 118.5(9) . . ?
C42 N14 Ni1 121.3(7) . . ?
C46 N14 Ni1 119.8(7) . . ?
C46 N15 C47 132.7(9) . . ?
C46 N15 H15 113.6 . . ?
C47 N15 H15 113.6 . . ?
C47 N16 C51 118.5(8) . . ?
C47 N16 Ni1 122.2(7) . . ?
C51 N16 Ni1 119.2(6) . . ?
C51 N17 C52 121.9(8) . . ?
C51 N17 Ni2 119.7(6) . . ?
C52 N17 Ni2 118.4(6) . . ?
C56 N18 C52 115.8(8) . . ?
C56 N18 Ni3 123.1(6) . . ?
C52 N18 Ni3 120.9(6) . . ?
N1 C1 C2 124.0(10) . . ?
N1 C1 H1A 118.0 . . ?
C2 C1 H1A 118.0 . . ?
C3 C2 C1 120.1(10) . . ?
C3 C2 H2A 120.0 . . ?
C1 C2 H2A 120.0 . . ?
C2 C3 C4 117.3(10) . . ?
C2 C3 C6 123.1(11) . . ?
C4 C3 C6 119.6(11) . . ?
C5 C4 C3 120.2(10) . . ?
C5 C4 H4A 119.9 . . ?
C3 C4 H4A 119.9 . . ?
N1 C5 N2 115.5(8) . . ?
N1 C5 C4 122.2(9) . . ?
N2 C5 C4 121.7(9) . . ?
C7 C6 C3 113.6(12) . . ?
C7 C6 H6A 108.8 . . ?
C3 C6 H6A 108.8 . . ?
C7 C6 H6B 108.8 . . ?
C3 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 N2 115.5(9) . . ?
N3 C8 C9 119.7(9) . . ?
N2 C8 C9 124.7(9) . . ?
C10 C9 C8 120.5(10) . . ?
C10 C9 H9A 119.8 . . ?
C8 C9 H9A 119.8 . . ?
C11 C10 C9 119.6(10) . . ?
C11 C10 H10A 120.2 . . ?
C9 C10 H10A 120.2 . . ?
C10 C11 C12 118.9(10) . . ?
C10 C11 H11C 120.6 . . ?
C12 C11 H11C 120.6 . . ?
N3 C12 C11 122.9(9) . . ?
N3 C12 N4 118.5(9) . . ?
C11 C12 N4 118.5(9) . . ?
N5 C13 N4 120.6(9) . . ?
N5 C13 C14 122.0(9) . . ?
N4 C13 C14 117.4(9) . . ?
C15 C14 C13 118.1(10) . . ?
C15 C14 H14A 120.9 . . ?
C13 C14 H14A 120.9 . . ?
C14 C15 C16 121.1(10) . . ?
C14 C15 H15C 119.5 . . ?
C16 C15 H15C 119.5 . . ?
C15 C16 C17 118.0(10) . . ?
C15 C16 H16A 121.0 . . ?
C17 C16 H16A 121.0 . . ?
N5 C17 N6 121.6(8) . . ?
N5 C17 C16 122.2(10) . . ?
N6 C17 C16 116.2(9) . . ?
N7 C18 N6 119.1(9) . . ?
N7 C18 C19 122.4(9) . . ?
N6 C18 C19 118.5(9) . . ?
C20 C19 C18 119.0(10) . . ?
C20 C19 H19A 120.5 . . ?
C18 C19 H19A 120.5 . . ?
C21 C20 C19 120.4(10) . . ?
C21 C20 H20A 119.8 . . ?
C19 C20 H20A 119.8 . . ?
C20 C21 C22 120.1(10) . . ?
C20 C21 H21A 120.0 . . ?
C22 C21 H21A 120.0 . . ?
N8 C22 C21 125.2(9) . . ?
N8 C22 N7 114.7(8) . . ?
C21 C22 N7 119.8(9) . . ?
N9 C23 C24 120.9(9) . . ?
N9 C23 N8 114.4(8) . . ?
C24 C23 N8 124.5(8) . . ?
C25 C24 C23 121.6(10) . . ?
C25 C24 H24A 119.2 . . ?
C23 C24 H24A 119.2 . . ?
C24 C25 C26 117.4(10) . . ?
C24 C25 C28 121.7(11) . . ?
C26 C25 C28 120.8(11) . . ?
C25 C26 C27 119.8(10) . . ?
C25 C26 H26A 120.1 . . ?
C27 C26 H26A 120.1 . . ?
N9 C27 C26 122.6(10) . . ?
N9 C27 H27A 118.7 . . ?
C26 C27 H27A 118.7 . . ?
C29 C28 C25 113.1(14) . . ?
C29 C28 H28A 109.0 . . ?
C25 C28 H28A 109.0 . . ?
C29 C28 H28B 109.0 . . ?
C25 C28 H28B 109.0 . . ?
H28A C28 H28B 107.8 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N10 C30 C31 124.4(9) . . ?
N10 C30 H30A 117.8 . . ?
C31 C30 H30A 117.8 . . ?
C30 C31 C32 118.5(9) . . ?
C30 C31 H31A 120.8 . . ?
C32 C31 H31A 120.8 . . ?
C31 C32 C33 119.4(9) . . ?
C31 C32 C35 119.5(10) . . ?
C33 C32 C35 121.1(10) . . ?
C32 C33 C34 119.3(9) . . ?
C32 C33 H33A 120.4 . . ?
C34 C33 H33A 120.4 . . ?
N10 C34 N11 115.4(8) . . ?
N10 C34 C33 120.9(8) . . ?
N11 C34 C33 123.4(9) . . ?
C36 C35 C32 111.2(11) . . ?
C36 C35 H35A 109.4 . . ?
C32 C35 H35A 109.4 . . ?
C36 C35 H35B 109.4 . . ?
C32 C35 H35B 109.4 . . ?
H35A C35 H35B 108.0 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N12 C37 N11 114.5(8) . . ?
N12 C37 C38 120.8(9) . . ?
N11 C37 C38 124.6(9) . . ?
C39 C38 C37 119.0(9) . . ?
C39 C38 H38A 120.5 . . ?
C37 C38 H38A 120.5 . . ?
C40 C39 C38 121.2(10) . . ?
C40 C39 H39A 119.4 . . ?
C38 C39 H39A 119.4 . . ?
C39 C40 C41 117.8(10) . . ?
C39 C40 H40A 121.1 . . ?
C41 C40 H40A 121.1 . . ?
N12 C41 C40 123.8(9) . . ?
N12 C41 N13 118.3(9) . . ?
C40 C41 N13 117.9(9) . . ?
N14 C42 N13 120.2(9) . . ?
N14 C42 C43 122.3(10) . . ?
N13 C42 C43 117.5(10) . . ?
C44 C43 C42 119.7(11) . . ?
C44 C43 H43A 120.2 . . ?
C42 C43 H43A 120.2 . . ?
C43 C44 C45 119.9(10) . . ?
C43 C44 H44A 120.1 . . ?
C45 C44 H44A 120.1 . . ?
C44 C45 C46 118.1(10) . . ?
C44 C45 H45A 120.9 . . ?
C46 C45 H45A 120.9 . . ?
N14 C46 N15 121.9(9) . . ?
N14 C46 C45 121.6(10) . . ?
N15 C46 C45 116.6(10) . . ?
N16 C47 N15 119.7(9) . . ?
N16 C47 C48 122.9(9) . . ?
N15 C47 C48 117.2(9) . . ?
C49 C48 C47 118.9(10) . . ?
C49 C48 H48A 120.5 . . ?
C47 C48 H48A 120.5 . . ?
C48 C49 C50 119.9(10) . . ?
C48 C49 H49A 120.0 . . ?
C50 C49 H49A 120.0 . . ?
C49 C50 C51 119.3(10) . . ?
C49 C50 H50A 120.3 . . ?
C51 C50 H50A 120.3 . . ?
N16 C51 N17 115.7(8) . . ?
N16 C51 C50 120.3(9) . . ?
N17 C51 C50 123.7(9) . . ?
N18 C52 N17 115.2(8) . . ?
N18 C52 C53 121.1(9) . . ?
N17 C52 C53 123.6(9) . . ?
C54 C53 C52 121.6(9) . . ?
C54 C53 H53A 119.2 . . ?
C52 C53 H53A 119.2 . . ?
C53 C54 C55 116.9(9) . . ?
C53 C54 C57 121.8(9) . . ?
C55 C54 C57 121.0(9) . . ?
C56 C55 C54 118.7(9) . . ?
C56 C55 H55A 120.6 . . ?
C54 C55 H55A 120.6 . . ?
N18 C56 C55 125.9(9) . . ?
N18 C56 H56A 117.1 . . ?
C55 C56 H56A 117.1 . . ?
C58 C57 C54 113.3(10) . . ?
C58 C57 H57A 108.9 . . ?
C54 C57 H57A 108.9 . . ?
C58 C57 H57B 108.9 . . ?
C54 C57 H57B 108.9 . . ?
H57A C57 H57B 107.7 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N32 Ni4 N34 94.6(3) . . ?
N32 Ni4 N30 95.1(3) . . ?
N34 Ni4 N30 170.1(3) . . ?
N32 Ni4 N19 96.5(3) . . ?
N34 Ni4 N19 88.3(3) . . ?
N30 Ni4 N19 92.4(3) . . ?
N32 Ni4 N27 97.8(3) . . ?
N34 Ni4 N27 88.4(3) . . ?
N30 Ni4 N27 88.5(3) . . ?
N19 Ni4 N27 165.5(3) . . ?
N32 Ni4 Ni5 179.5(2) . . ?
N34 Ni4 Ni5 85.6(2) . . ?
N30 Ni4 Ni5 84.7(2) . . ?
N19 Ni4 Ni5 83.0(2) . . ?
N27 Ni4 Ni5 82.6(2) . . ?
N35 Ni5 N20 91.0(3) . . ?
N35 Ni5 N29 177.5(3) . . ?
N20 Ni5 N29 89.5(3) . . ?
N35 Ni5 N26 89.5(3) . . ?
N20 Ni5 N26 178.4(3) . . ?
N29 Ni5 N26 90.1(3) . . ?
N35 Ni5 Ni6 91.3(2) . . ?
N20 Ni5 Ni6 88.6(2) . . ?
N29 Ni5 Ni6 91.2(2) . . ?
N26 Ni5 Ni6 89.9(3) . . ?
N35 Ni5 Ni4 88.3(2) . . ?
N20 Ni5 Ni4 89.7(2) . . ?
N29 Ni5 Ni4 89.3(2) . . ?
N26 Ni5 Ni4 91.8(3) . . ?
Ni6 Ni5 Ni4 178.23(7) . . ?
N23 Ni6 N21 94.8(3) . . ?
N23 Ni6 N25 94.5(3) . . ?
N21 Ni6 N25 170.7(3) . . ?
N23 Ni6 N28 97.2(3) . . ?
N21 Ni6 N28 88.6(3) . . ?
N25 Ni6 N28 90.4(3) . . ?
N23 Ni6 N36 96.9(3) . . ?
N21 Ni6 N36 88.9(3) . . ?
N25 Ni6 N36 89.8(3) . . ?
N28 Ni6 N36 165.8(3) . . ?
N23 Ni6 Ni5 179.1(3) . . ?
N21 Ni6 Ni5 86.0(2) . . ?
N25 Ni6 Ni5 84.7(2) . . ?
N28 Ni6 Ni5 83.2(2) . . ?
N36 Ni6 Ni5 82.7(2) . . ?
C63 N19 C59 117.7(8) . . ?
C63 N19 Ni4 119.5(6) . . ?
C59 N19 Ni4 121.7(6) . . ?
C66 N20 C63 122.3(7) . . ?
C66 N20 Ni5 120.8(6) . . ?
C63 N20 Ni5 116.7(6) . . ?
C70 N21 C66 119.5(8) . . ?
C70 N21 Ni6 121.6(6) . . ?
C66 N21 Ni6 118.7(6) . . ?
C70 N22 C71 130.5(9) . . ?
C70 N22 H22 114.8 . . ?
C71 N22 H22 114.8 . . ?
C75 N23 C71 117.6(9) . . ?
C75 N23 Ni6 121.5(7) . . ?
C71 N23 Ni6 120.9(7) . . ?
C75 N24 C76 133.4(9) . . ?
C75 N24 H24 113.3 . . ?
C76 N24 H24 113.3 . . ?
C76 N25 C80 118.2(8) . . ?
C76 N25 Ni6 121.3(6) . . ?
C80 N25 Ni6 120.3(6) . . ?
C80 N26 C81 123.1(8) . . ?
C80 N26 Ni5 118.4(6) . . ?
C81 N26 Ni5 118.3(6) . . ?
C81 N27 C85 118.1(8) . . ?
C81 N27 Ni4 121.7(6) . . ?
C85 N27 Ni4 120.2(7) . . ?
C92 N28 C88 116.7(8) . . ?
C92 N28 Ni6 121.3(6) . . ?
C88 N28 Ni6 121.9(7) . . ?
C95 N29 C92 121.7(8) . . ?
C95 N29 Ni5 120.2(6) . . ?
C92 N29 Ni5 118.1(6) . . ?
C99 N30 C95 118.2(8) . . ?
C99 N30 Ni4 120.6(7) . . ?
C95 N30 Ni4 121.1(6) . . ?
C99 N31 C100 133.3(8) . . ?
C99 N31 H31 113.3 . . ?
C100 N31 H31 113.3 . . ?
C104 N32 C100 117.7(8) . . ?
C104 N32 Ni4 120.9(7) . . ?
C100 N32 Ni4 121.2(6) . . ?
C104 N33 C105 132.8(9) . . ?
C104 N33 H33 113.6 . . ?
C105 N33 H33 113.6 . . ?
C105 N34 C109 118.2(9) . . ?
C105 N34 Ni4 121.8(7) . . ?
C109 N34 Ni4 119.5(6) . . ?
C109 N35 C110 120.8(8) . . ?
C109 N35 Ni5 119.7(6) . . ?
C110 N35 Ni5 119.6(6) . . ?
C114 N36 C110 116.9(9) . . ?
C114 N36 Ni6 121.6(7) . . ?
C110 N36 Ni6 121.4(7) . . ?
C60 C59 N19 125.3(10) . . ?
C60 C59 H59A 117.4 . . ?
N19 C59 H59A 117.4 . . ?
C59 C60 C61 120.4(10) . . ?
C59 C60 H60A 119.8 . . ?
C61 C60 H60A 119.8 . . ?
C60 C61 C62 117.0(9) . . ?
C60 C61 C64 125.0(9) . . ?
C62 C61 C64 118.0(9) . . ?
C61 C62 C63 117.3(9) . . ?
C61 C62 H62A 121.3 . . ?
C63 C62 H62A 121.3 . . ?
N19 C63 N20 117.8(7) . . ?
N19 C63 C62 122.2(8) . . ?
N20 C63 C62 119.8(8) . . ?
C65 C64 C61 112.9(14) . . ?
C65 C64 H64A 109.0 . . ?
C61 C64 H64A 109.0 . . ?
C65 C64 H64B 109.0 . . ?
C61 C64 H64B 109.0 . . ?
H64A C64 H64B 107.8 . . ?
H65D C65B H65E 109.5 . . ?
H65D C65B H65F 109.5 . . ?
H65E C65B H65F 109.5 . . ?
N20 C66 N21 116.0(8) . . ?
N20 C66 C67 124.0(9) . . ?
N21 C66 C67 119.7(9) . . ?
C68 C67 C66 118.9(9) . . ?
C68 C67 H67A 120.5 . . ?
C66 C67 H67A 120.5 . . ?
C69 C68 C67 120.7(9) . . ?
C69 C68 H68A 119.7 . . ?
C67 C68 H68A 119.7 . . ?
C68 C69 C70 118.7(10) . . ?
C68 C69 H69A 120.7 . . ?
C70 C69 H69A 120.7 . . ?
N21 C70 C69 122.4(9) . . ?
N21 C70 N22 119.8(9) . . ?
C69 C70 N22 117.7(9) . . ?
N23 C71 C72 120.3(10) . . ?
N23 C71 N22 120.4(9) . . ?
C72 C71 N22 119.2(9) . . ?
C73 C72 C71 123.2(10) . . ?
C73 C72 H72A 118.4 . . ?
C71 C72 H72A 118.4 . . ?
C72 C73 C74 117.8(11) . . ?
C72 C73 H73A 121.1 . . ?
C74 C73 H73A 121.1 . . ?
C75 C74 C73 117.8(11) . . ?
C75 C74 H74A 121.1 . . ?
C73 C74 H74A 121.1 . . ?
N23 C75 N24 120.9(9) . . ?
N23 C75 C74 123.3(10) . . ?
N24 C75 C74 115.7(10) . . ?
N25 C76 C77 122.2(9) . . ?
N25 C76 N24 119.6(9) . . ?
C77 C76 N24 118.3(9) . . ?
C78 C77 C76 120.2(10) . . ?
C78 C77 H77A 119.9 . . ?
C76 C77 H77A 119.9 . . ?
C79 C78 C77 118.4(10) . . ?
C79 C78 H78A 120.8 . . ?
C77 C78 H78A 120.8 . . ?
C78 C79 C80 120.3(10) . . ?
C78 C79 H79A 119.8 . . ?
C80 C79 H79A 119.8 . . ?
N25 C80 N26 115.5(8) . . ?
N25 C80 C79 120.7(9) . . ?
N26 C80 C79 123.6(9) . . ?
N27 C81 N26 116.2(8) . . ?
N27 C81 C82 120.2(9) . . ?
N26 C81 C82 123.6(9) . . ?
C83 C82 C81 119.5(10) . . ?
C83 C82 H82A 120.2 . . ?
C81 C82 H82A 120.2 . . ?
C84 C83 C82 119.0(10) . . ?
C84 C83 C86 120.6(11) . . ?
C82 C83 C86 120.3(11) . . ?
C85 C84 C83 118.8(11) . . ?
C85 C84 H84A 120.6 . . ?
C83 C84 H84A 120.6 . . ?
N27 C85 C84 124.1(10) . . ?
N27 C85 H85A 118.0 . . ?
C84 C85 H85A 118.0 . . ?
C83 C86 C87 112.1(11) . . ?
C83 C86 H86A 109.2 . . ?
C87 C86 H86A 109.2 . . ?
C83 C86 H86B 109.2 . . ?
C87 C86 H86B 109.2 . . ?
H86A C86 H86B 107.9 . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C89 C88 N28 122.9(11) . . ?
C89 C88 H88A 118.6 . . ?
N28 C88 H88A 118.6 . . ?
C88 C89 C90 122.0(10) . . ?
C88 C89 H89A 119.0 . . ?
C90 C89 H89A 119.0 . . ?
C91 C90 C89 115.6(10) . . ?
C91 C90 C93 121.4(11) . . ?
C89 C90 C93 122.9(10) . . ?
C90 C91 C92 120.4(10) . . ?
C90 C91 H91A 119.8 . . ?
C92 C91 H91A 119.8 . . ?
N28 C92 N29 115.4(9) . . ?
N28 C92 C91 122.3(9) . . ?
N29 C92 C91 122.2(9) . . ?
C90 C93 C94 112.3(11) . . ?
C90 C93 H93A 109.1 . . ?
C94 C93 H93A 109.1 . . ?
C90 C93 H93B 109.1 . . ?
C94 C93 H93B 109.1 . . ?
H93A C93 H93B 107.9 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
N30 C95 N29 114.7(8) . . ?
N30 C95 C96 122.3(9) . . ?
N29 C95 C96 122.9(9) . . ?
C97 C96 C95 118.4(9) . . ?
C97 C96 H96A 120.8 . . ?
C95 C96 H96A 120.8 . . ?
C98 C97 C96 120.4(10) . . ?
C98 C97 H97A 119.8 . . ?
C96 C97 H97A 119.8 . . ?
C97 C98 C99 118.7(10) . . ?
C97 C98 H98A 120.7 . . ?
C99 C98 H98A 120.7 . . ?
N30 C99 N31 122.2(9) . . ?
N30 C99 C98 122.0(9) . . ?
N31 C99 C98 115.8(10) . . ?
N32 C100 C101 122.5(10) . . ?
N32 C100 N31 121.0(8) . . ?
C101 C100 N31 116.5(10) . . ?
C102 C101 C100 119.3(11) . . ?
C102 C101 H10B 120.4 . . ?
C100 C101 H10B 120.4 . . ?
C101 C102 C103 120.4(11) . . ?
C101 C102 H10C 119.8 . . ?
C103 C102 H10C 119.8 . . ?
C102 C103 C104 118.2(11) . . ?
C102 C103 H10D 120.9 . . ?
C104 C103 H10D 120.9 . . ?
N32 C104 N33 121.5(9) . . ?
N32 C104 C103 121.9(10) . . ?
N33 C104 C103 116.5(10) . . ?
N34 C105 C106 121.7(10) . . ?
N34 C105 N33 119.4(9) . . ?
C106 C105 N33 118.8(10) . . ?
C107 C106 C105 120.7(10) . . ?
C107 C106 H10E 119.6 . . ?
C105 C106 H10E 119.6 . . ?
C106 C107 C108 118.8(10) . . ?
C106 C107 H10F 120.6 . . ?
C108 C107 H10F 120.6 . . ?
C107 C108 C109 119.0(10) . . ?
C107 C108 H10G 120.5 . . ?
C109 C108 H10G 120.5 . . ?
N34 C109 N35 114.8(8) . . ?
N34 C109 C108 121.4(9) . . ?
N35 C109 C108 123.5(9) . . ?
N36 C110 C111 123.4(9) . . ?
N36 C110 N35 114.1(9) . . ?
C111 C110 N35 122.4(8) . . ?
C110 C111 C112 120.0(9) . . ?
C110 C111 H11D 120.0 . . ?
C112 C111 H11D 120.0 . . ?
C113 C112 C111 114.9(9) . . ?
C113 C112 C115 124.0(9) . . ?
C111 C112 C115 121.1(9) . . ?
C114 C113 C112 119.0(9) . . ?
C114 C113 H11E 120.5 . . ?
C112 C113 H11E 120.5 . . ?
N36 C114 C113 125.8(9) . . ?
N36 C114 H11F 117.1 . . ?
C113 C114 H11F 117.1 . . ?
C112 C115 C116 118.3(15) . . ?
C112 C115 H11A 107.7 . . ?
C116 C115 H11A 107.7 . . ?
C112 C115 H11B 107.7 . . ?
C116 C115 H11B 107.7 . . ?
H11A C115 H11B 107.1 . . ?
H16B C16B H16C 109.5 . . ?
H16B C16B H16D 109.5 . . ?
H16C C16B H16D 109.5 . . ?
C1S O1S H1S 109.5 . . ?
O1S C1S H1S1 109.5 . . ?
O1S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
O1S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C2S O2S H2S 109.5 . . ?
O2S C2S H2S1 109.5 . . ?
O2S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
O2S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
C3S O3S H3S 109.5 . . ?
O3S C3S H3S1 109.5 . . ?
O3S C3S H3S2 109.5 . . ?
H3S1 C3S H3S2 109.5 . . ?
O3S C3S H3S3 109.5 . . ?
H3S1 C3S H3S3 109.5 . . ?
H3S2 C3S H3S3 109.5 . . ?
C4S O4S H4S 109.5 . . ?
O4S C4S H4S1 109.5 . . ?
O4S C4S H4S2 109.5 . . ?
H4S1 C4S H4S2 109.5 . . ?
O4S C4S H4S3 109.5 . . ?
H4S1 C4S H4S3 109.5 . . ?
H4S2 C4S H4S3 109.5 . . ?
C5S O5S H5S 109.5 . . ?
O5S C5S H5S1 109.5 . . ?
O5S C5S H5S2 109.5 . . ?
H5S1 C5S H5S2 109.5 . . ?
O5S C5S H5S3 109.5 . . ?
H5S1 C5S H5S3 109.5 . . ?
H5S2 C5S H5S3 109.5 . . ?
C6S O6S H6S 109.5 . . ?
O6S C6S H6S1 109.5 . . ?
O6S C6S H6S2 109.5 . . ?
H6S1 C6S H6S2 109.5 . . ?
O6S C6S H6S3 109.5 . . ?
H6S1 C6S H6S3 109.5 . . ?
H6S2 C6S H6S3 109.5 . . ?
C7S O7S H7S 109.5 . . ?
O7S C7S H7S1 109.5 . . ?
O7S C7S H7S2 109.5 . . ?
H7S1 C7S H7S2 109.5 . . ?
O7S C7S H7S3 109.5 . . ?
H7S1 C7S H7S3 109.5 . . ?
H7S2 C7S H7S3 109.5 . . ?
C8S O8S H8S 109.5 . . ?
O8S C8S H8SB 109.5 . . ?
O8S C8S H8SC 109.5 . . ?
H8SB C8S H8SC 109.5 . . ?
O8S C8S H8SD 109.5 . . ?
H8SB C8S H8SD 109.5 . . ?
H8SC C8S H8SD 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N14 1.989(8) . ?
Ni1 N12 2.023(8) . ?
Ni1 N16 2.023(8) . ?
Ni1 N1 2.080(8) . ?
Ni1 N9 2.097(8) . ?
Ni1 Ni2 2.3785(17) . ?
Ni2 N17 1.871(7) . ?
Ni2 N11 1.883(7) . ?
Ni2 N2 1.888(8) . ?
Ni2 N8 1.897(7) . ?
Ni2 Ni3 2.3825(17) . ?
Ni3 N5 1.991(7) . ?
Ni3 N3 2.017(8) . ?
Ni3 N7 2.035(8) . ?
Ni3 N18 2.083(8) . ?
Ni3 N10 2.088(8) . ?
N1 C5 1.352(12) . ?
N1 C1 1.361(12) . ?
N2 C8 1.365(12) . ?
N2 C5 1.377(11) . ?
N3 C12 1.355(12) . ?
N3 C8 1.356(11) . ?
N4 C13 1.389(12) . ?
N4 C12 1.406(12) . ?
N4 H4 0.8700 . ?
N5 C17 1.338(11) . ?
N5 C13 1.350(12) . ?
N6 C18 1.377(12) . ?
N6 C17 1.388(12) . ?
N6 H6 0.8700 . ?
N7 C18 1.346(11) . ?
N7 C22 1.391(12) . ?
N8 C22 1.372(11) . ?
N8 C23 1.394(11) . ?
N9 C27 1.341(12) . ?
N9 C23 1.357(11) . ?
N10 C30 1.340(12) . ?
N10 C34 1.366(12) . ?
N11 C37 1.379(12) . ?
N11 C34 1.385(11) . ?
N12 C41 1.336(12) . ?
N12 C37 1.379(11) . ?
N13 C42 1.377(13) . ?
N13 C41 1.395(12) . ?
N13 H13 0.8700 . ?
N14 C42 1.348(13) . ?
N14 C46 1.359(12) . ?
N15 C46 1.376(13) . ?
N15 C47 1.392(12) . ?
N15 H15 0.8700 . ?
N16 C47 1.320(12) . ?
N16 C51 1.369(11) . ?
N17 C51 1.378(11) . ?
N17 C52 1.385(11) . ?
N18 C56 1.347(11) . ?
N18 C52 1.352(11) . ?
C1 C2 1.382(14) . ?
C1 H1A 0.9400 . ?
C2 C3 1.359(15) . ?
C2 H2A 0.9400 . ?
C3 C4 1.404(14) . ?
C3 C6 1.499(15) . ?
C4 C5 1.398(13) . ?
C4 H4A 0.9400 . ?
C6 C7 1.43(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 H7C 0.9700 . ?
C8 C9 1.384(14) . ?
C9 C10 1.379(14) . ?
C9 H9A 0.9400 . ?
C10 C11 1.345(14) . ?
C10 H10A 0.9400 . ?
C11 C12 1.369(14) . ?
C11 H11C 0.9400 . ?
C13 C14 1.399(14) . ?
C14 C15 1.365(14) . ?
C14 H14A 0.9400 . ?
C15 C16 1.367(14) . ?
C15 H15C 0.9400 . ?
C16 C17 1.404(13) . ?
C16 H16A 0.9400 . ?
C18 C19 1.378(14) . ?
C19 C20 1.361(14) . ?
C19 H19A 0.9400 . ?
C20 C21 1.360(13) . ?
C20 H20A 0.9400 . ?
C21 C22 1.386(13) . ?
C21 H21A 0.9400 . ?
C23 C24 1.383(13) . ?
C24 C25 1.364(14) . ?
C24 H24A 0.9400 . ?
C25 C26 1.373(15) . ?
C25 C28 1.501(16) . ?
C26 C27 1.387(15) . ?
C26 H26A 0.9400 . ?
C27 H27A 0.9400 . ?
C28 C29 1.482(10) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
C30 C31 1.365(13) . ?
C30 H30A 0.9400 . ?
C31 C32 1.377(14) . ?
C31 H31A 0.9400 . ?
C32 C33 1.381(13) . ?
C32 C35 1.544(14) . ?
C33 C34 1.403(12) . ?
C33 H33A 0.9400 . ?
C35 C36 1.533(19) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 H36C 0.9700 . ?
C37 C38 1.396(13) . ?
C38 C39 1.368(13) . ?
C38 H38A 0.9400 . ?
C39 C40 1.348(14) . ?
C39 H39A 0.9400 . ?
C40 C41 1.392(14) . ?
C40 H40A 0.9400 . ?
C42 C43 1.388(13) . ?
C43 C44 1.363(14) . ?
C43 H43A 0.9400 . ?
C44 C45 1.389(15) . ?
C44 H44A 0.9400 . ?
C45 C46 1.416(14) . ?
C45 H45A 0.9400 . ?
C47 C48 1.400(14) . ?
C48 C49 1.338(14) . ?
C48 H48A 0.9400 . ?
C49 C50 1.383(14) . ?
C49 H49A 0.9400 . ?
C50 C51 1.396(13) . ?
C50 H50A 0.9400 . ?
C52 C53 1.403(13) . ?
C53 C54 1.365(13) . ?
C53 H53A 0.9400 . ?
C54 C55 1.392(13) . ?
C54 C57 1.498(13) . ?
C55 C56 1.354(13) . ?
C55 H55A 0.9400 . ?
C56 H56A 0.9400 . ?
C57 C58 1.452(17) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 H58C 0.9700 . ?
Ni4 N32 2.009(8) . ?
Ni4 N34 2.026(8) . ?
Ni4 N30 2.039(8) . ?
Ni4 N19 2.068(8) . ?
Ni4 N27 2.079(8) . ?
Ni4 Ni5 2.3959(18) . ?
Ni5 N35 1.867(8) . ?
Ni5 N20 1.874(7) . ?
Ni5 N29 1.880(7) . ?
Ni5 N26 1.882(8) . ?
Ni5 Ni6 2.3889(18) . ?
Ni6 N23 2.006(8) . ?
Ni6 N21 2.027(8) . ?
Ni6 N25 2.042(8) . ?
Ni6 N28 2.091(8) . ?
Ni6 N36 2.099(8) . ?
N19 C63 1.319(11) . ?
N19 C59 1.371(12) . ?
N20 C66 1.370(11) . ?
N20 C63 1.371(11) . ?
N21 C70 1.341(12) . ?
N21 C66 1.374(11) . ?
N22 C70 1.385(12) . ?
N22 C71 1.405(13) . ?
N22 H22 0.8700 . ?
N23 C75 1.331(12) . ?
N23 C71 1.352(12) . ?
N24 C75 1.383(12) . ?
N24 C76 1.391(12) . ?
N24 H24 0.8700 . ?
N25 C76 1.338(12) . ?
N25 C80 1.365(12) . ?
N26 C80 1.388(12) . ?
N26 C81 1.398(12) . ?
N27 C81 1.338(12) . ?
N27 C85 1.344(12) . ?
N28 C92 1.334(12) . ?
N28 C88 1.371(12) . ?
N29 C95 1.379(11) . ?
N29 C92 1.396(11) . ?
N30 C99 1.340(12) . ?
N30 C95 1.357(11) . ?
N31 C99 1.375(12) . ?
N31 C100 1.392(12) . ?
N31 H31 0.8700 . ?
N32 C104 1.347(12) . ?
N32 C100 1.359(12) . ?
N33 C104 1.368(13) . ?
N33 C105 1.396(13) . ?
N33 H33 0.8700 . ?
N34 C105 1.342(12) . ?
N34 C109 1.369(12) . ?
N35 C109 1.382(11) . ?
N35 C110 1.406(12) . ?
N36 C114 1.344(12) . ?
N36 C110 1.354(12) . ?
C59 C60 1.331(14) . ?
C59 H59A 0.9400 . ?
C60 C61 1.396(14) . ?
C60 H60A 0.9400 . ?
C61 C62 1.452(8) . ?
C61 C64 1.498(15) . ?
C62 C63 1.456(8) . ?
C62 H62A 0.9400 . ?
C64 C65 1.493(10) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 H65C 0.9700 . ?
C65B H65D 0.9700 . ?
C65B H65E 0.9700 . ?
C65B H65F 0.9700 . ?
C66 C67 1.408(13) . ?
C67 C68 1.379(13) . ?
C67 H67A 0.9400 . ?
C68 C69 1.369(14) . ?
C68 H68A 0.9400 . ?
C69 C70 1.380(13) . ?
C69 H69A 0.9400 . ?
C71 C72 1.370(14) . ?
C72 C73 1.314(15) . ?
C72 H72A 0.9400 . ?
C73 C74 1.400(15) . ?
C73 H73A 0.9400 . ?
C74 C75 1.387(14) . ?
C74 H74A 0.9400 . ?
C76 C77 1.378(13) . ?
C77 C78 1.367(14) . ?
C77 H77A 0.9400 . ?
C78 C79 1.361(14) . ?
C78 H78A 0.9400 . ?
C79 C80 1.394(13) . ?
C79 H79A 0.9400 . ?
C81 C82 1.403(13) . ?
C82 C83 1.384(14) . ?
C82 H82A 0.9400 . ?
C83 C84 1.355(15) . ?
C83 C86 1.517(14) . ?
C84 C85 1.349(14) . ?
C84 H84A 0.9400 . ?
C85 H85A 0.9400 . ?
C86 C87 1.520(19) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C87 H87A 0.9700 . ?
C87 H87B 0.9700 . ?
C87 H87C 0.9700 . ?
C88 C89 1.345(14) . ?
C88 H88A 0.9400 . ?
C89 C90 1.392(15) . ?
C89 H89A 0.9400 . ?
C90 C91 1.385(13) . ?
C90 C93 1.482(14) . ?
C91 C92 1.411(13) . ?
C91 H91A 0.9400 . ?
C93 C94 1.501(18) . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C94 H94A 0.9700 . ?
C94 H94B 0.9700 . ?
C94 H94C 0.9700 . ?
C95 C96 1.384(13) . ?
C96 C97 1.381(14) . ?
C96 H96A 0.9400 . ?
C97 C98 1.359(14) . ?
C97 H97A 0.9400 . ?
C98 C99 1.403(14) . ?
C98 H98A 0.9400 . ?
C100 C101 1.371(14) . ?
C101 C102 1.355(16) . ?
C101 H10B 0.9400 . ?
C102 C103 1.373(17) . ?
C102 H10C 0.9400 . ?
C103 C104 1.401(15) . ?
C103 H10D 0.9400 . ?
C105 C106 1.378(14) . ?
C106 C107 1.366(15) . ?
C106 H10E 0.9400 . ?
C107 C108 1.376(14) . ?
C107 H10F 0.9400 . ?
C108 C109 1.400(13) . ?
C108 H10G 0.9400 . ?
C110 C111 1.381(13) . ?
C111 C112 1.452(8) . ?
C111 H11D 0.9400 . ?
C112 C113 1.451(8) . ?
C112 C115 1.481(14) . ?
C113 C114 1.359(13) . ?
C113 H11E 0.9400 . ?
C114 H11F 0.9400 . ?
C115 C116 1.489(10) . ?
C115 H11A 0.9800 . ?
C115 H11B 0.9800 . ?
C116 H11G 0.9700 . ?
C116 H11H 0.9700 . ?
C116 H11I 0.9700 . ?
C16B H16B 0.9700 . ?
C16B H16C 0.9700 . ?
C16B H16D 0.9700 . ?
O1S C1S 1.405(12) . ?
O1S H1S 0.8300 . ?
C1S H1S1 0.9700 . ?
C1S H1S2 0.9700 . ?
C1S H1S3 0.9700 . ?
O2S C2S 1.379(11) . ?
O2S H2S 0.8300 . ?
C2S H2S1 0.9700 . ?
C2S H2S2 0.9700 . ?
C2S H2S3 0.9700 . ?
O3S C3S 1.369(11) . ?
O3S H3S 0.8300 . ?
C3S H3S1 0.9700 . ?
C3S H3S2 0.9700 . ?
C3S H3S3 0.9700 . ?
O4S C4S 1.318(13) . ?
O4S H4S 0.8300 . ?
C4S H4S1 0.9700 . ?
C4S H4S2 0.9700 . ?
C4S H4S3 0.9700 . ?
O5S C5S 1.362(13) . ?
O5S H5S 0.8300 . ?
C5S H5S1 0.9700 . ?
C5S H5S2 0.9700 . ?
C5S H5S3 0.9700 . ?
O6S C6S 1.329(12) . ?
O6S H6S 0.8300 . ?
C6S H6S1 0.9700 . ?
C6S H6S2 0.9700 . ?
C6S H6S3 0.9700 . ?
O7S C7S 1.308(15) . ?
O7S H7S 0.8300 . ?
C7S H7S1 0.9700 . ?
C7S H7S2 0.9700 . ?
C7S H7S3 0.9700 . ?
O8S C8S 1.370(16) . ?
O8S H8S 0.8300 . ?
C8S H8SB 0.9700 . ?
C8S H8SC 0.9700 . ?
C8S H8SD 0.9700 . ?
