#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:50:45 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179080 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/42/4304272.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_4304272
loop_
_publ_author_name
'Mohammad Habib'
'Tapan K. Karmakar'
'Guillem Aromí'
'Jordi Ribas-Ariño'
'Hoong-Kun Fun'
'Suchada Chantrapromma'
'Swapan K. Chandra'
_publ_section_title
;
A Versatile Series of Nickel(II) Complexes Derived from Tetradentate
Imine/Pyridyl Ligands and Various Pseudohalides: Azide and Cyanate
Compared
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4109
_journal_page_last               4117
_journal_paper_doi               10.1021/ic701754u
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C56 H47 N12 Ni2 O0.75 S4'
_chemical_formula_weight         1145.72
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.4880(10)
_cell_angle_beta                 90.2890(10)
_cell_angle_gamma                98.2270(10)
_cell_formula_units_Z            2
_cell_length_a                   12.8934(3)
_cell_length_b                   14.1523(3)
_cell_length_c                   15.5819(3)
_cell_measurement_temperature    100.0(1)
_cell_volume                     2811.15(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0514
_diffrn_reflns_av_sigmaI/netI    0.0624
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            68887
_diffrn_reflns_theta_full        30.12
_diffrn_reflns_theta_max         30.12
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    0.868
_exptl_absorpt_correction_T_max  0.8867
_exptl_absorpt_correction_T_min  0.8064
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1186
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     727
_refine_ls_number_reflns         16471
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0580P)²+0.5392P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1256
_reflns_number_gt                11105
_reflns_number_total             16471
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701754u-file001_3.cif
_cod_data_source_block           Compd.3
_cod_database_code               4304272
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1A Ni 0.83519(2) 0.93937(2) 0.387916(19) 0.02170(8) Uani 1 1 d . . .
S1A S 0.57488(5) 0.69390(5) 0.47169(4) 0.03312(15) Uani 1 1 d . . .
S2A S 1.09296(6) 0.72919(5) 0.33316(5) 0.0457(2) Uani 1 1 d . . .
N1A N 0.71564(16) 0.82581(14) 0.38633(13) 0.0276(4) Uani 1 1 d . . .
N2A N 0.94372(16) 0.85371(14) 0.35081(12) 0.0256(4) Uani 1 1 d . . .
N3A N 0.85329(15) 0.91446(13) 0.51843(12) 0.0224(4) Uani 1 1 d . . .
N4A N 0.72960(15) 1.02251(13) 0.44715(12) 0.0238(4) Uani 1 1 d . . .
N5A N 0.81983(16) 0.96941(14) 0.25965(12) 0.0250(4) Uani 1 1 d . . .
N6A N 0.92749(15) 1.07679(13) 0.37996(12) 0.0221(4) Uani 1 1 d . . .
C1A C 0.65670(19) 0.77176(17) 0.42308(15) 0.0255(5) Uani 1 1 d . . .
C2A C 1.00456(18) 0.80121(17) 0.34272(15) 0.0254(5) Uani 1 1 d . . .
C3A C 0.70315(19) 0.86230(17) 0.69211(17) 0.0292(5) Uani 1 1 d . . .
H3AA H 0.6549 0.8290 0.6531 0.035 Uiso 1 1 calc R . .
C4A C 0.6967(2) 0.84350(18) 0.77875(17) 0.0326(6) Uani 1 1 d . . .
H4AA H 0.6444 0.7971 0.7978 0.039 Uiso 1 1 calc R . .
C5A C 0.7678(2) 0.89361(18) 0.83683(16) 0.0316(6) Uani 1 1 d . . .
H5AA H 0.7631 0.8809 0.8949 0.038 Uiso 1 1 calc R . .
C6A C 0.8457(2) 0.96239(17) 0.80900(16) 0.0289(5) Uani 1 1 d . . .
H6AA H 0.8932 0.9960 0.8484 0.035 Uiso 1 1 calc R . .
C7A C 0.85361(19) 0.98152(16) 0.72288(15) 0.0249(5) Uani 1 1 d . . .
H7AA H 0.9064 1.0277 0.7044 0.030 Uiso 1 1 calc R . .
C8A C 0.78224(18) 0.93136(16) 0.66367(15) 0.0232(5) Uani 1 1 d . . .
C9A C 0.79224(18) 0.95163(16) 0.57086(15) 0.0230(5) Uani 1 1 d . . .
C10A C 0.72614(19) 1.01781(16) 0.53360(15) 0.0250(5) Uani 1 1 d . . .
C11A C 0.6642(2) 1.07049(18) 0.58352(17) 0.0332(6) Uani 1 1 d . . .
H11A H 0.6636 1.0669 0.6430 0.040 Uiso 1 1 calc R . .
C12A C 0.6029(2) 1.1287(2) 0.54272(17) 0.0378(6) Uani 1 1 d . . .
H12A H 0.5602 1.1643 0.5747 0.045 Uiso 1 1 calc R . .
C13A C 0.6057(2) 1.13334(18) 0.45483(17) 0.0333(6) Uani 1 1 d . . .
H13A H 0.5650 1.1717 0.4265 0.040 Uiso 1 1 calc R . .
C14A C 0.67064(19) 1.07956(17) 0.40926(16) 0.0265(5) Uani 1 1 d . . .
H14A H 0.6733 1.0833 0.3499 0.032 Uiso 1 1 calc R . .
C15A C 0.8769(2) 1.28523(18) 0.32632(18) 0.0336(6) Uani 1 1 d . . .
H15A H 0.8132 1.2613 0.3503 0.040 Uiso 1 1 calc R . .
C16A C 0.9045(2) 1.38309(19) 0.3192(2) 0.0441(7) Uani 1 1 d . . .
H16A H 0.8596 1.4246 0.3397 0.053 Uiso 1 1 calc R . .
C17A C 0.9978(2) 1.41921(19) 0.28227(19) 0.0432(7) Uani 1 1 d . . .
H17A H 1.0162 1.4849 0.2786 0.052 Uiso 1 1 calc R . .
C18A C 1.0641(2) 1.35770(19) 0.25053(18) 0.0379(6) Uani 1 1 d . . .
H18A H 1.1262 1.3819 0.2241 0.045 Uiso 1 1 calc R . .
C19A C 1.0378(2) 1.25973(18) 0.25818(16) 0.0317(6) Uani 1 1 d . . .
H19A H 1.0825 1.2184 0.2370 0.038 Uiso 1 1 calc R . .
C20A C 0.94495(19) 1.22326(17) 0.29740(15) 0.0257(5) Uani 1 1 d . . .
C21A C 0.91596(18) 1.11861(16) 0.30939(15) 0.0234(5) Uani 1 1 d . . .
C22A C 0.86649(19) 1.05609(17) 0.23692(15) 0.0251(5) Uani 1 1 d . . .
C23A C 0.8687(2) 1.08333(19) 0.15309(16) 0.0360(6) Uani 1 1 d . . .
H23A H 0.8992 1.1443 0.1394 0.043 Uiso 1 1 calc R . .
C24A C 0.8244(3) 1.0180(2) 0.08942(18) 0.0466(8) Uani 1 1 d . . .
H24A H 0.8244 1.0347 0.0323 0.056 Uiso 1 1 calc R . .
C25A C 0.7804(3) 0.9283(2) 0.11197(18) 0.0442(7) Uani 1 1 d . . .
H25A H 0.7518 0.8831 0.0702 0.053 Uiso 1 1 calc R . .
C26A C 0.7793(2) 0.90627(19) 0.19773(16) 0.0330(6) Uani 1 1 d . . .
H26A H 0.7494 0.8456 0.2128 0.040 Uiso 1 1 calc R . .
C27A C 0.91035(19) 0.83797(16) 0.54543(16) 0.0226(5) Uani 1 1 d . . .
H5NA H 0.8880(19) 0.8152(17) 0.5981(16) 0.025(7) Uiso 1 1 d . . .
C28A C 0.97087(19) 1.13409(17) 0.45646(15) 0.0233(5) Uani 1 1 d . . .
H8NA H 0.9510(19) 1.0979(18) 0.5057(16) 0.028(7) Uiso 1 1 d . . .
Ni1B Ni 1.49303(2) 0.44846(2) 0.170408(19) 0.02162(8) Uani 1 1 d . . .
S1B S 1.63007(6) 0.16695(5) 0.19611(5) 0.03735(17) Uani 1 1 d . . .
S2B S 1.18617(6) 0.29210(5) 0.01706(5) 0.03966(17) Uani 1 1 d . . .
N1B N 1.52718(16) 0.32576(14) 0.22655(13) 0.0291(5) Uani 1 1 d . . .
N2B N 1.35536(15) 0.38134(14) 0.11712(13) 0.0258(4) Uani 1 1 d . . .
N3B N 1.58487(15) 0.40891(13) 0.06660(12) 0.0206(4) Uani 1 1 d . . .
N4B N 1.64355(15) 0.51595(13) 0.20642(12) 0.0243(4) Uani 1 1 d . . .
N5B N 1.41034(16) 0.49428(14) 0.27451(12) 0.0259(4) Uani 1 1 d . . .
N6B N 1.46901(14) 0.58750(13) 0.13533(12) 0.0213(4) Uani 1 1 d . . .
C1B C 1.57074(19) 0.25951(17) 0.21528(15) 0.0260(5) Uani 1 1 d . . .
C2B C 1.28501(19) 0.34277(16) 0.07634(15) 0.0243(5) Uani 1 1 d . . .
C3B C 1.8235(2) 0.3304(2) 0.05488(19) 0.0424(7) Uani 1 1 d . . .
H3BA H 1.8076 0.3064 0.1086 0.051 Uiso 1 1 calc R . .
C4B C 1.9030(2) 0.2987(2) 0.0069(2) 0.0492(8) Uani 1 1 d . . .
H4BA H 1.9402 0.2533 0.0289 0.059 Uiso 1 1 calc R . .
C5B C 1.9276(2) 0.33333(19) -0.07230(17) 0.0344(6) Uani 1 1 d . . .
H5BA H 1.9805 0.3110 -0.1043 0.041 Uiso 1 1 calc R . .
C6B C 1.8731(2) 0.40164(18) -0.10424(17) 0.0323(6) Uani 1 1 d . . .
H6BA H 1.8898 0.4260 -0.1577 0.039 Uiso 1 1 calc R . .
C7B C 1.7936(2) 0.43385(17) -0.05676(15) 0.0279(5) Uani 1 1 d . . .
H7BA H 1.7573 0.4801 -0.0784 0.033 Uiso 1 1 calc R . .
C8B C 1.76768(17) 0.39772(16) 0.02264(15) 0.0229(5) Uani 1 1 d . . .
C9B C 1.68421(18) 0.43376(15) 0.07559(14) 0.0212(5) Uani 1 1 d . . .
C10B C 1.71885(18) 0.50234(16) 0.14921(15) 0.0231(5) Uani 1 1 d . . .
C11B C 1.82120(19) 0.54673(17) 0.15880(17) 0.0289(5) Uani 1 1 d . . .
H11B H 1.8713 0.5367 0.1179 0.035 Uiso 1 1 calc R . .
C12B C 1.8474(2) 0.60655(18) 0.23093(18) 0.0345(6) Uani 1 1 d . . .
H12B H 1.9156 0.6375 0.2391 0.041 Uiso 1 1 calc R . .
C13B C 1.7717(2) 0.61955(18) 0.29013(18) 0.0344(6) Uani 1 1 d . . .
H13B H 1.7882 0.6587 0.3392 0.041 Uiso 1 1 calc R . .
C14B C 1.6699(2) 0.57339(18) 0.27585(17) 0.0307(6) Uani 1 1 d . . .
H14B H 1.6187 0.5828 0.3159 0.037 Uiso 1 1 calc R . .
C15B C 1.5115(2) 0.79883(18) 0.23559(16) 0.0301(5) Uani 1 1 d . . .
H15B H 1.5650 0.7712 0.2603 0.036 Uiso 1 1 calc R . .
C16B C 1.5169(2) 0.89770(19) 0.23778(19) 0.0389(7) Uani 1 1 d . . .
H16B H 1.5742 0.9361 0.2634 0.047 Uiso 1 1 calc R . .
C17B C 1.4364(2) 0.93917(19) 0.20164(18) 0.0397(7) Uani 1 1 d . . .
H17B H 1.4404 1.0053 0.2023 0.048 Uiso 1 1 calc R . .
C18B C 1.3506(2) 0.88178(19) 0.16475(18) 0.0389(7) Uani 1 1 d . . .
H18B H 1.2963 0.9094 0.1412 0.047 Uiso 1 1 calc R . .
C19B C 1.3452(2) 0.78262(18) 0.16279(17) 0.0323(6) Uani 1 1 d . . .
H19B H 1.2868 0.7442 0.1387 0.039 Uiso 1 1 calc R . .
C20B C 1.42652(18) 0.74115(16) 0.19659(15) 0.0232(5) Uani 1 1 d . . .
C21B C 1.42609(17) 0.63495(16) 0.19395(14) 0.0217(5) Uani 1 1 d . . .
C22B C 1.38119(18) 0.58158(17) 0.26785(15) 0.0245(5) Uani 1 1 d . . .
C23B C 1.3153(2) 0.61763(19) 0.32642(16) 0.0322(6) Uani 1 1 d . . .
H23B H 1.2966 0.6781 0.3205 0.039 Uiso 1 1 calc R . .
C24B C 1.2773(2) 0.5628(2) 0.39400(18) 0.0412(7) Uani 1 1 d . . .
H24B H 1.2323 0.5855 0.4338 0.049 Uiso 1 1 calc R . .
C25B C 1.3079(2) 0.4738(2) 0.40093(18) 0.0421(7) Uani 1 1 d . . .
H25B H 1.2842 0.4356 0.4459 0.051 Uiso 1 1 calc R . .
C26B C 1.3743(2) 0.44219(19) 0.33994(17) 0.0339(6) Uani 1 1 d . . .
H26B H 1.3945 0.3821 0.3449 0.041 Uiso 1 1 calc R . .
C27B C 1.54389(19) 0.33103(16) 0.00525(15) 0.0222(5) Uani 1 1 d . . .
H5NC H 1.599(2) 0.3027(17) -0.0157(15) 0.024(6) Uiso 1 1 d . . .
C28B C 1.52569(18) 0.63774(17) 0.06489(15) 0.0220(5) Uani 1 1 d . . .
H8NC H 1.5682(18) 0.6894(17) 0.0862(14) 0.018(6) Uiso 1 1 d . . .
O1W O 1.0545(8) 0.4242(8) 0.5250(6) 0.093(4) Uani 0.25 1 d P . .
H1W1 H 1.0353 0.4519 0.4815 0.139 Uiso 1 1 d R . .
H2W1 H 1.0879 0.3798 0.5068 0.139 Uiso 1 1 d R . .
O2WA O 1.4293(9) 1.0995(7) 0.0153(7) 0.056(4) Uani 0.230(7) 1 d P A 1
H1W2 H 1.4553 1.1144 -0.0367 0.084 Uiso 0.230(7) 1 d PR A 1
H2W2 H 1.4426 1.0571 0.0416 0.084 Uiso 0.230(7) 1 d PR A 1
O2WB O 1.4683(7) 1.0377(8) 0.0026(4) 0.052(3) Uani 0.270(7) 1 d P . 2
H3W2 H 1.4219 1.0083 -0.0246 0.078 Uiso 0.270(7) 1 d PR A 2
H4W2 H 1.5159 1.0517 0.0409 0.078 Uiso 0.270(7) 1 d PR A 2
H5NB H 0.8902(19) 0.7827(18) 0.5016(16) 0.027(7) Uiso 1 1 d . . .
H5ND H 1.501(2) 0.2869(18) 0.0389(15) 0.025(7) Uiso 1 1 d . . .
H8NB H 0.936(2) 1.1915(18) 0.4620(16) 0.028(7) Uiso 1 1 d . . .
H8ND H 1.5704(19) 0.5967(17) 0.0392(15) 0.021(6) 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'
S S 0.1246 0.1234 '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
N2A Ni1A N1A 92.52(8) . . ?
N2A Ni1A N5A 87.81(8) . . ?
N1A Ni1A N5A 95.83(8) . . ?
N2A Ni1A N3A 93.02(8) . . ?
N1A Ni1A N3A 86.15(8) . . ?
N5A Ni1A N3A 177.81(8) . . ?
N2A Ni1A N4A 170.50(8) . . ?
N1A Ni1A N4A 87.32(8) . . ?
N5A Ni1A N4A 101.66(7) . . ?
N3A Ni1A N4A 77.50(7) . . ?
N2A Ni1A N6A 99.95(7) . . ?
N1A Ni1A N6A 165.23(8) . . ?
N5A Ni1A N6A 76.92(7) . . ?
N3A Ni1A N6A 100.93(7) . . ?
N4A Ni1A N6A 81.68(7) . . ?
C1A N1A Ni1A 150.02(19) . . ?
C2A N2A Ni1A 169.5(2) . . ?
C9A N3A C27A 120.4(2) . . ?
C9A N3A Ni1A 116.64(16) . . ?
C27A N3A Ni1A 120.82(15) . . ?
C14A N4A C10A 118.4(2) . . ?
C14A N4A Ni1A 127.52(16) . . ?
C10A N4A Ni1A 114.03(15) . . ?
C26A N5A C22A 118.5(2) . . ?
C26A N5A Ni1A 125.00(17) . . ?
C22A N5A Ni1A 115.98(15) . . ?
C21A N6A C28A 119.38(19) . . ?
C21A N6A Ni1A 114.74(15) . . ?
C28A N6A Ni1A 122.61(15) . . ?
N1A C1A S1A 178.1(2) . . ?
N2A C2A S2A 178.3(2) . . ?
C4A C3A C8A 119.8(2) . . ?
C4A C3A H3AA 120.1 . . ?
C8A C3A H3AA 120.1 . . ?
C5A C4A C3A 120.1(2) . . ?
C5A C4A H4AA 119.9 . . ?
C3A C4A H4AA 119.9 . . ?
C6A C5A C4A 120.3(2) . . ?
C6A C5A H5AA 119.9 . . ?
C4A C5A H5AA 119.9 . . ?
C5A C6A C7A 120.3(2) . . ?
C5A C6A H6AA 119.8 . . ?
C7A C6A H6AA 119.8 . . ?
C6A C7A C8A 119.9(2) . . ?
C6A C7A H7AA 120.0 . . ?
C8A C7A H7AA 120.0 . . ?
C3A C8A C7A 119.6(2) . . ?
C3A C8A C9A 120.9(2) . . ?
C7A C8A C9A 119.5(2) . . ?
N3A C9A C10A 116.1(2) . . ?
N3A C9A C8A 124.8(2) . . ?
C10A C9A C8A 119.1(2) . . ?
N4A C10A C11A 122.0(2) . . ?
N4A C10A C9A 115.3(2) . . ?
C11A C10A C9A 122.7(2) . . ?
C10A C11A C12A 118.6(2) . . ?
C10A C11A H11A 120.7 . . ?
C12A C11A H11A 120.7 . . ?
C13A C12A C11A 119.6(2) . . ?
C13A C12A H12A 120.2 . . ?
C11A C12A H12A 120.2 . . ?
C12A C13A C14A 118.6(2) . . ?
C12A C13A H13A 120.7 . . ?
C14A C13A H13A 120.7 . . ?
N4A C14A C13A 122.8(2) . . ?
N4A C14A H14A 118.6 . . ?
C13A C14A H14A 118.6 . . ?
C16A C15A C20A 119.7(3) . . ?
C16A C15A H15A 120.1 . . ?
C20A C15A H15A 120.1 . . ?
C17A C16A C15A 120.6(3) . . ?
C17A C16A H16A 119.7 . . ?
C15A C16A H16A 119.7 . . ?
C16A C17A C18A 119.9(3) . . ?
C16A C17A H17A 120.0 . . ?
C18A C17A H17A 120.0 . . ?
C17A C18A C19A 119.9(3) . . ?
C17A C18A H18A 120.0 . . ?
C19A C18A H18A 120.0 . . ?
C20A C19A C18A 120.3(2) . . ?
C20A C19A H19A 119.9 . . ?
C18A C19A H19A 119.9 . . ?
C19A C20A C15A 119.5(2) . . ?
C19A C20A C21A 121.7(2) . . ?
C15A C20A C21A 118.8(2) . . ?
N6A C21A C22A 115.7(2) . . ?
N6A C21A C20A 124.9(2) . . ?
C22A C21A C20A 119.3(2) . . ?
N5A C22A C23A 122.3(2) . . ?
N5A C22A C21A 114.5(2) . . ?
C23A C22A C21A 123.2(2) . . ?
C22A C23A C24A 118.7(3) . . ?
C22A C23A H23A 120.6 . . ?
C24A C23A H23A 120.6 . . ?
C25A C24A C23A 119.0(3) . . ?
C25A C24A H24A 120.5 . . ?
C23A C24A H24A 120.5 . . ?
C24A C25A C26A 119.2(3) . . ?
C24A C25A H25A 120.4 . . ?
C26A C25A H25A 120.4 . . ?
N5A C26A C25A 122.1(2) . . ?
N5A C26A H26A 118.9 . . ?
C25A C26A H26A 118.9 . . ?
N3A C27A C28A 112.85(19) . 2_776 ?
N3A C27A H5NA 112.2(16) . . ?
C28A C27A H5NA 111.9(16) 2_776 . ?
N3A C27A H5NB 105.3(14) . . ?
C28A C27A H5NB 108.2(14) 2_776 . ?
H5NA C27A H5NB 106(2) . . ?
N6A C28A C27A 113.70(19) . 2_776 ?
N6A C28A H8NA 107.6(15) . . ?
C27A C28A H8NA 110.4(15) 2_776 . ?
N6A C28A H8NB 108.2(15) . . ?
C27A C28A H8NB 110.6(15) 2_776 . ?
H8NA C28A H8NB 106(2) . . ?
N2B Ni1B N5B 89.32(8) . . ?
N2B Ni1B N1B 93.46(8) . . ?
N5B Ni1B N1B 95.10(8) . . ?
N2B Ni1B N4B 171.37(8) . . ?
N5B Ni1B N4B 98.84(8) . . ?
N1B Ni1B N4B 88.62(8) . . ?
N2B Ni1B N3B 94.05(7) . . ?
N5B Ni1B N3B 176.39(8) . . ?
N1B Ni1B N3B 86.01(8) . . ?
N4B Ni1B N3B 77.73(7) . . ?
N2B Ni1B N6B 94.82(7) . . ?
N5B Ni1B N6B 77.93(7) . . ?
N1B Ni1B N6B 169.09(8) . . ?
N4B Ni1B N6B 84.24(7) . . ?
N3B Ni1B N6B 100.46(7) . . ?
C1B N1B Ni1B 143.10(19) . . ?
C2B N2B Ni1B 170.45(19) . . ?
C9B N3B C27B 120.1(2) . . ?
C9B N3B Ni1B 115.64(15) . . ?
C27B N3B Ni1B 120.77(15) . . ?
C14B N4B C10B 118.4(2) . . ?
C14B N4B Ni1B 127.17(17) . . ?
C10B N4B Ni1B 114.36(15) . . ?
C26B N5B C22B 118.4(2) . . ?
C26B N5B Ni1B 126.27(17) . . ?
C22B N5B Ni1B 114.79(15) . . ?
C21B N6B C28B 119.99(19) . . ?
C21B N6B Ni1B 114.10(15) . . ?
C28B N6B Ni1B 123.01(14) . . ?
N1B C1B S1B 178.0(2) . . ?
N2B C2B S2B 177.9(2) . . ?
C8B C3B C4B 119.9(3) . . ?
C8B C3B H3BA 120.1 . . ?
C4B C3B H3BA 120.1 . . ?
C5B C4B C3B 120.9(3) . . ?
C5B C4B H4BA 119.5 . . ?
C3B C4B H4BA 119.5 . . ?
C4B C5B C6B 119.4(2) . . ?
C4B C5B H5BA 120.3 . . ?
C6B C5B H5BA 120.3 . . ?
C5B C6B C7B 120.1(2) . . ?
C5B C6B H6BA 120.0 . . ?
C7B C6B H6BA 120.0 . . ?
C8B C7B C6B 120.4(2) . . ?
C8B C7B H7BA 119.8 . . ?
C6B C7B H7BA 119.8 . . ?
C3B C8B C7B 119.2(2) . . ?
C3B C8B C9B 119.7(2) . . ?
C7B C8B C9B 121.0(2) . . ?
N3B C9B C8B 126.6(2) . . ?
N3B C9B C10B 116.1(2) . . ?
C8B C9B C10B 117.27(19) . . ?
N4B C10B C11B 122.7(2) . . ?
N4B C10B C9B 115.09(19) . . ?
C11B C10B C9B 122.2(2) . . ?
C10B C11B C12B 118.4(2) . . ?
C10B C11B H11B 120.8 . . ?
C12B C11B H11B 120.8 . . ?
C13B C12B C11B 119.3(2) . . ?
C13B C12B H12B 120.3 . . ?
C11B C12B H12B 120.3 . . ?
C12B C13B C14B 119.2(2) . . ?
C12B C13B H13B 120.4 . . ?
C14B C13B H13B 120.4 . . ?
N4B C14B C13B 122.1(2) . . ?
N4B C14B H14B 119.0 . . ?
C13B C14B H14B 119.0 . . ?
C20B C15B C16B 120.2(2) . . ?
C20B C15B H15B 119.9 . . ?
C16B C15B H15B 119.9 . . ?
C15B C16B C17B 120.0(3) . . ?
C15B C16B H16B 120.0 . . ?
C17B C16B H16B 120.0 . . ?
C18B C17B C16B 119.8(2) . . ?
C18B C17B H17B 120.1 . . ?
C16B C17B H17B 120.1 . . ?
C17B C18B C19B 120.1(3) . . ?
C17B C18B H18B 119.9 . . ?
C19B C18B H18B 119.9 . . ?
C20B C19B C18B 120.2(2) . . ?
C20B C19B H19B 119.9 . . ?
C18B C19B H19B 119.9 . . ?
C19B C20B C15B 119.6(2) . . ?
C19B C20B C21B 122.4(2) . . ?
C15B C20B C21B 118.0(2) . . ?
N6B C21B C22B 117.0(2) . . ?
N6B C21B C20B 124.8(2) . . ?
C22B C21B C20B 117.92(19) . . ?
N5B C22B C23B 122.0(2) . . ?
N5B C22B C21B 114.8(2) . . ?
C23B C22B C21B 123.2(2) . . ?
C22B C23B C24B 119.3(2) . . ?
C22B C23B H23B 120.3 . . ?
C24B C23B H23B 120.3 . . ?
C25B C24B C23B 118.5(2) . . ?
C25B C24B H24B 120.7 . . ?
C23B C24B H24B 120.7 . . ?
C24B C25B C26B 119.1(3) . . ?
C24B C25B H25B 120.5 . . ?
C26B C25B H25B 120.5 . . ?
N5B C26B C25B 122.7(2) . . ?
N5B C26B H26B 118.7 . . ?
C25B C26B H26B 118.7 . . ?
N3B C27B C28B 113.19(19) . 2_865 ?
N3B C27B H5NC 108.7(15) . . ?
C28B C27B H5NC 113.6(15) 2_865 . ?
N3B C27B H5ND 104.2(14) . . ?
C28B C27B H5ND 107.5(15) 2_865 . ?
H5NC C27B H5ND 109(2) . . ?
N6B C28B C27B 115.13(19) . 2_865 ?
N6B C28B H8NC 109.8(14) . . ?
C27B C28B H8NC 108.6(15) 2_865 . ?
N6B C28B H8ND 108.2(14) . . ?
C27B C28B H8ND 108.7(14) 2_865 . ?
H8NC C28B H8ND 106(2) . . ?
H1W1 O1W H2W1 107.7 . . ?
H1W2 O2WA H2W2 124.9 . . ?
H1W2 O2WA H3W2 79.7 . . ?
H2W2 O2WA H3W2 60.6 . . ?
H1W2 O2WA H4W2 95.1 . . ?
H2W2 O2WA H4W2 37.7 . . ?
H3W2 O2WA H4W2 69.0 . . ?
O2WB O2WB H1W2 139.7 2_875 . ?
O2WB O2WB H2W2 128.2 2_875 . ?
H1W2 O2WB H2W2 89.0 . . ?
O2WB O2WB H3W2 93.7 2_875 . ?
H1W2 O2WB H3W2 90.2 . . ?
H2W2 O2WB H3W2 104.9 . . ?
O2WB O2WB H4W2 73.8 2_875 . ?
H1W2 O2WB H4W2 109.3 . . ?
H2W2 O2WB H4W2 73.1 . . ?
H3W2 O2WB H4W2 160.2 . . ?
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
Ni1A N2A 2.048(2) . ?
Ni1A N1A 2.061(2) . ?
Ni1A N5A 2.076(2) . ?
Ni1A N3A 2.0965(19) . ?
Ni1A N4A 2.1134(19) . ?
Ni1A N6A 2.1387(19) . ?
S1A C1A 1.627(3) . ?
S2A C2A 1.637(3) . ?
N1A C1A 1.169(3) . ?
N2A C2A 1.159(3) . ?
N3A C9A 1.285(3) . ?
N3A C27A 1.468(3) . ?
N4A C14A 1.338(3) . ?
N4A C10A 1.352(3) . ?
N5A C26A 1.337(3) . ?
N5A C22A 1.349(3) . ?
N6A C21A 1.289(3) . ?
N6A C28A 1.473(3) . ?
C3A C4A 1.388(4) . ?
C3A C8A 1.396(3) . ?
C3A H3AA 0.9300 . ?
C4A C5A 1.383(4) . ?
C4A H4AA 0.9300 . ?
C5A C6A 1.381(4) . ?
C5A H5AA 0.9300 . ?
C6A C7A 1.382(3) . ?
C6A H6AA 0.9300 . ?
C7A C8A 1.396(3) . ?
C7A H7AA 0.9300 . ?
C8A C9A 1.489(3) . ?
C9A C10A 1.487(3) . ?
C10A C11A 1.388(3) . ?
C11A C12A 1.391(4) . ?
C11A H11A 0.9300 . ?
C12A C13A 1.374(4) . ?
C12A H12A 0.9300 . ?
C13A C14A 1.388(3) . ?
C13A H13A 0.9300 . ?
C14A H14A 0.9300 . ?
C15A C16A 1.389(4) . ?
C15A C20A 1.390(3) . ?
C15A H15A 0.9300 . ?
C16A C17A 1.377(4) . ?
C16A H16A 0.9300 . ?
C17A C18A 1.383(4) . ?
C17A H17A 0.9300 . ?
C18A C19A 1.390(4) . ?
C18A H18A 0.9300 . ?
C19A C20A 1.390(3) . ?
C19A H19A 0.9300 . ?
C20A C21A 1.495(3) . ?
C21A C22A 1.486(3) . ?
C22A C23A 1.377(3) . ?
C23A C24A 1.388(4) . ?
C23A H23A 0.9300 . ?
C24A C25A 1.375(4) . ?
C24A H24A 0.9300 . ?
C25A C26A 1.385(4) . ?
C25A H25A 0.9300 . ?
C26A H26A 0.9300 . ?
C27A C28A 1.527(3) 2_776 ?
C27A H5NA 0.93(3) . ?
C27A H5NB 1.02(2) . ?
C28A C27A 1.527(3) 2_776 ?
C28A H8NA 0.96(3) . ?
C28A H8NB 0.99(3) . ?
Ni1B N2B 2.044(2) . ?
Ni1B N5B 2.077(2) . ?
Ni1B N1B 2.079(2) . ?
Ni1B N4B 2.0988(19) . ?
Ni1B N3B 2.1124(19) . ?
Ni1B N6B 2.1291(19) . ?
S1B C1B 1.626(3) . ?
S2B C2B 1.631(3) . ?
N1B C1B 1.167(3) . ?
N2B C2B 1.161(3) . ?
N3B C9B 1.284(3) . ?
N3B C27B 1.464(3) . ?
N4B C14B 1.337(3) . ?
N4B C10B 1.350(3) . ?
N5B C26B 1.331(3) . ?
N5B C22B 1.350(3) . ?
N6B C21B 1.284(3) . ?
N6B C28B 1.473(3) . ?
C3B C8B 1.382(3) . ?
C3B C4B 1.386(4) . ?
C3B H3BA 0.9300 . ?
C4B C5B 1.370(4) . ?
C4B H4BA 0.9300 . ?
C5B C6B 1.381(4) . ?
C5B H5BA 0.9300 . ?
C6B C7B 1.385(3) . ?
C6B H6BA 0.9300 . ?
C7B C8B 1.383(3) . ?
C7B H7BA 0.9300 . ?
C8B C9B 1.493(3) . ?
C9B C10B 1.494(3) . ?
C10B C11B 1.382(3) . ?
C11B C12B 1.388(3) . ?
C11B H11B 0.9300 . ?
C12B C13B 1.372(4) . ?
C12B H12B 0.9300 . ?
C13B C14B 1.392(4) . ?
C13B H13B 0.9300 . ?
C14B H14B 0.9300 . ?
C15B C20B 1.390(3) . ?
C15B C16B 1.390(4) . ?
C15B H15B 0.9300 . ?
C16B C17B 1.390(4) . ?
C16B H16B 0.9300 . ?
C17B C18B 1.383(4) . ?
C17B H17B 0.9300 . ?
C18B C19B 1.394(4) . ?
C18B H18B 0.9300 . ?
C19B C20B 1.385(3) . ?
C19B H19B 0.9300 . ?
C20B C21B 1.501(3) . ?
C21B C22B 1.479(3) . ?
C22B C23B 1.381(3) . ?
C23B C24B 1.385(4) . ?
C23B H23B 0.9300 . ?
C24B C25B 1.381(4) . ?
C24B H24B 0.9300 . ?
C25B C26B 1.384(4) . ?
C25B H25B 0.9300 . ?
C26B H26B 0.9300 . ?
C27B C28B 1.530(3) 2_865 ?
C27B H5NC 0.92(3) . ?
C27B H5ND 0.95(3) . ?
C28B C27B 1.530(3) 2_865 ?
C28B H8NC 0.90(2) . ?
C28B H8ND 0.95(2) . ?
O1W H1W1 0.8500 . ?
O1W H2W1 0.8501 . ?
O2WA H1W2 0.9000 . ?
O2WA H2W2 0.7796 . ?
O2WA H3W2 1.3993 . ?
O2WA H4W2 1.4491 . ?
O2WB O2WB 1.43(2) 2_875 ?
O2WB H1W2 1.2995 . ?
O2WB H2W2 0.7538 . ?
O2WB H3W2 0.7887 . ?
O2WB H4W2 0.8506 . ?
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
N2A Ni1A N1A C1A 107.0(4) . . . . ?
N5A Ni1A N1A C1A -164.9(4) . . . . ?
N3A Ni1A N1A C1A 14.2(4) . . . . ?
N4A Ni1A N1A C1A -63.5(4) . . . . ?
N6A Ni1A N1A C1A -105.2(4) . . . . ?
N1A Ni1A N2A C2A -77.0(10) . . . . ?
N5A Ni1A N2A C2A -172.8(10) . . . . ?
N3A Ni1A N2A C2A 9.3(10) . . . . ?
N4A Ni1A N2A C2A 11.8(13) . . . . ?
N6A Ni1A N2A C2A 110.9(10) . . . . ?
N2A Ni1A N3A C9A -175.84(17) . . . . ?
N1A Ni1A N3A C9A -83.51(17) . . . . ?
N5A Ni1A N3A C9A 72(2) . . . . ?
N4A Ni1A N3A C9A 4.59(16) . . . . ?
N6A Ni1A N3A C9A 83.41(17) . . . . ?
N2A Ni1A N3A C27A -12.40(17) . . . . ?
N1A Ni1A N3A C27A 79.93(17) . . . . ?
N5A Ni1A N3A C27A -125(2) . . . . ?
N4A Ni1A N3A C27A 168.03(18) . . . . ?
N6A Ni1A N3A C27A -113.15(17) . . . . ?
N2A Ni1A N4A C14A 174.7(4) . . . . ?
N1A Ni1A N4A C14A -96.1(2) . . . . ?
N5A Ni1A N4A C14A -0.7(2) . . . . ?
N3A Ni1A N4A C14A 177.3(2) . . . . ?
N6A Ni1A N4A C14A 74.0(2) . . . . ?
N2A Ni1A N4A C10A -3.1(6) . . . . ?
N1A Ni1A N4A C10A 86.20(17) . . . . ?
N5A Ni1A N4A C10A -178.40(16) . . . . ?
N3A Ni1A N4A C10A -0.46(16) . . . . ?
N6A Ni1A N4A C10A -103.68(17) . . . . ?
N2A Ni1A N5A C26A 67.2(2) . . . . ?
N1A Ni1A N5A C26A -25.1(2) . . . . ?
N3A Ni1A N5A C26A 179(100) . . . . ?
N4A Ni1A N5A C26A -113.6(2) . . . . ?
N6A Ni1A N5A C26A 167.9(2) . . . . ?
N2A Ni1A N5A C22A -104.27(17) . . . . ?
N1A Ni1A N5A C22A 163.42(16) . . . . ?
N3A Ni1A N5A C22A 8(2) . . . . ?
N4A Ni1A N5A C22A 74.96(17) . . . . ?
N6A Ni1A N5A C22A -3.52(16) . . . . ?
N2A Ni1A N6A C21A 96.78(16) . . . . ?
N1A Ni1A N6A C21A -50.5(4) . . . . ?
N5A Ni1A N6A C21A 11.41(16) . . . . ?
N3A Ni1A N6A C21A -168.15(16) . . . . ?
N4A Ni1A N6A C21A -92.70(16) . . . . ?
N2A Ni1A N6A C28A -103.81(17) . . . . ?
N1A Ni1A N6A C28A 109.0(3) . . . . ?
N5A Ni1A N6A C28A 170.81(18) . . . . ?
N3A Ni1A N6A C28A -8.74(18) . . . . ?
N4A Ni1A N6A C28A 66.71(17) . . . . ?
Ni1A N1A C1A S1A -148(7) . . . . ?
Ni1A N2A C2A S2A -67(9) . . . . ?
C8A C3A C4A C5A 0.6(4) . . . . ?
C3A C4A C5A C6A -0.2(4) . . . . ?
C4A C5A C6A C7A -0.2(4) . . . . ?
C5A C6A C7A C8A 0.2(3) . . . . ?
C4A C3A C8A C7A -0.6(4) . . . . ?
C4A C3A C8A C9A 178.8(2) . . . . ?
C6A C7A C8A C3A 0.2(3) . . . . ?
C6A C7A C8A C9A -179.2(2) . . . . ?
C27A N3A C9A C10A -171.1(2) . . . . ?
Ni1A N3A C9A C10A -7.6(3) . . . . ?
C27A N3A C9A C8A 7.5(3) . . . . ?
Ni1A N3A C9A C8A 171.01(17) . . . . ?
C3A C8A C9A N3A -95.5(3) . . . . ?
C7A C8A C9A N3A 83.8(3) . . . . ?
C3A C8A C9A C10A 83.1(3) . . . . ?
C7A C8A C9A C10A -97.6(3) . . . . ?
C14A N4A C10A C11A -0.4(3) . . . . ?
Ni1A N4A C10A C11A 177.55(19) . . . . ?
C14A N4A C10A C9A 178.9(2) . . . . ?
Ni1A N4A C10A C9A -3.1(3) . . . . ?
N3A C9A C10A N4A 7.2(3) . . . . ?
C8A C9A C10A N4A -171.5(2) . . . . ?
N3A C9A C10A C11A -173.5(2) . . . . ?
C8A C9A C10A C11A 7.8(3) . . . . ?
N4A C10A C11A C12A 0.9(4) . . . . ?
C9A C10A C11A C12A -178.4(2) . . . . ?
C10A C11A C12A C13A -0.5(4) . . . . ?
C11A C12A C13A C14A -0.3(4) . . . . ?
C10A N4A C14A C13A -0.5(4) . . . . ?
Ni1A N4A C14A C13A -178.14(18) . . . . ?
C12A C13A C14A N4A 0.9(4) . . . . ?
C20A C15A C16A C17A 1.3(5) . . . . ?
C15A C16A C17A C18A 1.1(5) . . . . ?
C16A C17A C18A C19A -1.8(5) . . . . ?
C17A C18A C19A C20A 0.2(4) . . . . ?
C18A C19A C20A C15A 2.2(4) . . . . ?
C18A C19A C20A C21A -177.9(2) . . . . ?
C16A C15A C20A C19A -2.9(4) . . . . ?
C16A C15A C20A C21A 177.2(3) . . . . ?
C28A N6A C21A C22A -176.89(19) . . . . ?
Ni1A N6A C21A C22A -16.8(2) . . . . ?
C28A N6A C21A C20A 0.9(3) . . . . ?
Ni1A N6A C21A C20A 161.04(18) . . . . ?
C19A C20A C21A N6A 100.0(3) . . . . ?
C15A C20A C21A N6A -80.0(3) . . . . ?
C19A C20A C21A C22A -82.3(3) . . . . ?
C15A C20A C21A C22A 97.7(3) . . . . ?
C26A N5A C22A C23A 3.6(4) . . . . ?
Ni1A N5A C22A C23A 175.6(2) . . . . ?
C26A N5A C22A C21A -175.7(2) . . . . ?
Ni1A N5A C22A C21A -3.7(3) . . . . ?
N6A C21A C22A N5A 13.8(3) . . . . ?
C20A C21A C22A N5A -164.1(2) . . . . ?
N6A C21A C22A C23A -165.5(2) . . . . ?
C20A C21A C22A C23A 16.6(3) . . . . ?
N5A C22A C23A C24A -2.2(4) . . . . ?
C21A C22A C23A C24A 177.0(2) . . . . ?
C22A C23A C24A C25A -0.4(5) . . . . ?
C23A C24A C25A C26A 1.5(5) . . . . ?
C22A N5A C26A C25A -2.4(4) . . . . ?
Ni1A N5A C26A C25A -173.7(2) . . . . ?
C24A C25A C26A N5A -0.1(5) . . . . ?
C9A N3A C27A C28A -117.8(2) . . . 2_776 ?
Ni1A N3A C27A C28A 79.4(2) . . . 2_776 ?
C21A N6A C28A C27A -77.7(3) . . . 2_776 ?
Ni1A N6A C28A C27A 123.77(18) . . . 2_776 ?
N2B Ni1B N1B C1B 91.9(3) . . . . ?
N5B Ni1B N1B C1B -178.5(3) . . . . ?
N4B Ni1B N1B C1B -79.7(3) . . . . ?
N3B Ni1B N1B C1B -1.9(3) . . . . ?
N6B Ni1B N1B C1B -128.8(4) . . . . ?
N5B Ni1B N2B C2B 163.9(12) . . . . ?
N1B Ni1B N2B C2B -101.0(12) . . . . ?
N4B Ni1B N2B C2B 2.7(15) . . . . ?
N3B Ni1B N2B C2B -14.8(12) . . . . ?
N6B Ni1B N2B C2B 86.1(12) . . . . ?
N2B Ni1B N3B C9B -176.44(17) . . . . ?
N5B Ni1B N3B C9B 24.7(13) . . . . ?
N1B Ni1B N3B C9B -83.24(17) . . . . ?
N4B Ni1B N3B C9B 6.21(16) . . . . ?
N6B Ni1B N3B C9B 87.90(17) . . . . ?
N2B Ni1B N3B C27B -17.60(17) . . . . ?
N5B Ni1B N3B C27B -176.4(11) . . . . ?
N1B Ni1B N3B C27B 75.60(16) . . . . ?
N4B Ni1B N3B C27B 165.05(17) . . . . ?
N6B Ni1B N3B C27B -113.26(16) . . . . ?
N2B Ni1B N4B C14B 158.7(5) . . . . ?
N5B Ni1B N4B C14B -2.2(2) . . . . ?
N1B Ni1B N4B C14B -97.1(2) . . . . ?
N3B Ni1B N4B C14B 176.6(2) . . . . ?
N6B Ni1B N4B C14B 74.6(2) . . . . ?
N2B Ni1B N4B C10B -17.4(6) . . . . ?
N5B Ni1B N4B C10B -178.32(16) . . . . ?
N1B Ni1B N4B C10B 86.74(17) . . . . ?
N3B Ni1B N4B C10B 0.52(16) . . . . ?
N6B Ni1B N4B C10B -101.53(16) . . . . ?
N2B Ni1B N5B C26B 78.6(2) . . . . ?
N1B Ni1B N5B C26B -14.8(2) . . . . ?
N4B Ni1B N5B C26B -104.2(2) . . . . ?
N3B Ni1B N5B C26B -122.5(12) . . . . ?
N6B Ni1B N5B C26B 173.7(2) . . . . ?
N2B Ni1B N5B C22B -93.06(17) . . . . ?
N1B Ni1B N5B C22B 173.52(17) . . . . ?
N4B Ni1B N5B C22B 84.13(17) . . . . ?
N3B Ni1B N5B C22B 65.8(12) . . . . ?
N6B Ni1B N5B C22B 2.02(16) . . . . ?
N2B Ni1B N6B C21B 93.86(16) . . . . ?
N5B Ni1B N6B C21B 5.59(16) . . . . ?
N1B Ni1B N6B C21B -45.4(5) . . . . ?
N4B Ni1B N6B C21B -94.75(16) . . . . ?
N3B Ni1B N6B C21B -171.11(16) . . . . ?
N2B Ni1B N6B C28B -105.44(17) . . . . ?
N5B Ni1B N6B C28B 166.29(18) . . . . ?
N1B Ni1B N6B C28B 115.3(4) . . . . ?
N4B Ni1B N6B C28B 65.94(17) . . . . ?
N3B Ni1B N6B C28B -10.41(17) . . . . ?
Ni1B N1B C1B S1B -39(7) . . . . ?
Ni1B N2B C2B S2B -67(7) . . . . ?
C8B C3B C4B C5B 0.1(5) . . . . ?
C3B C4B C5B C6B 0.8(5) . . . . ?
C4B C5B C6B C7B -0.7(4) . . . . ?
C5B C6B C7B C8B -0.3(4) . . . . ?
C4B C3B C8B C7B -1.2(4) . . . . ?
C4B C3B C8B C9B -178.2(3) . . . . ?
C6B C7B C8B C3B 1.3(4) . . . . ?
C6B C7B C8B C9B 178.3(2) . . . . ?
C27B N3B C9B C8B 6.7(3) . . . . ?
Ni1B N3B C9B C8B 165.66(18) . . . . ?
C27B N3B C9B C10B -170.33(19) . . . . ?
Ni1B N3B C9B C10B -11.3(3) . . . . ?
C3B C8B C9B N3B -102.4(3) . . . . ?
C7B C8B C9B N3B 80.7(3) . . . . ?
C3B C8B C9B C10B 74.6(3) . . . . ?
C7B C8B C9B C10B -102.4(3) . . . . ?
C14B N4B C10B C11B -1.3(3) . . . . ?
Ni1B N4B C10B C11B 175.21(18) . . . . ?
C14B N4B C10B C9B 177.3(2) . . . . ?
Ni1B N4B C10B C9B -6.2(2) . . . . ?
N3B C9B C10B N4B 11.8(3) . . . . ?
C8B C9B C10B N4B -165.4(2) . . . . ?
N3B C9B C10B C11B -169.6(2) . . . . ?
C8B C9B C10B C11B 13.1(3) . . . . ?
N4B C10B C11B C12B 0.9(4) . . . . ?
C9B C10B C11B C12B -177.5(2) . . . . ?
C10B C11B C12B C13B 0.2(4) . . . . ?
C11B C12B C13B C14B -0.9(4) . . . . ?
C10B N4B C14B C13B 0.5(4) . . . . ?
Ni1B N4B C14B C13B -175.47(19) . . . . ?
C12B C13B C14B N4B 0.5(4) . . . . ?
C20B C15B C16B C17B 0.7(4) . . . . ?
C15B C16B C17B C18B 1.0(4) . . . . ?
C16B C17B C18B C19B -0.8(4) . . . . ?
C17B C18B C19B C20B -1.0(4) . . . . ?
C18B C19B C20B C15B 2.6(4) . . . . ?
C18B C19B C20B C21B -178.3(2) . . . . ?
C16B C15B C20B C19B -2.5(4) . . . . ?
C16B C15B C20B C21B 178.4(2) . . . . ?
C28B N6B C21B C22B -173.14(19) . . . . ?
Ni1B N6B C21B C22B -11.8(3) . . . . ?
C28B N6B C21B C20B 1.3(3) . . . . ?
Ni1B N6B C21B C20B 162.64(18) . . . . ?
C19B C20B C21B N6B 94.3(3) . . . . ?
C15B C20B C21B N6B -86.6(3) . . . . ?
C19B C20B C21B C22B -91.3(3) . . . . ?
C15B C20B C21B C22B 87.8(3) . . . . ?
C26B N5B C22B C23B -0.2(4) . . . . ?
Ni1B N5B C22B C23B 172.13(19) . . . . ?
C26B N5B C22B C21B 179.2(2) . . . . ?
Ni1B N5B C22B C21B -8.4(3) . . . . ?
N6B C21B C22B N5B 13.8(3) . . . . ?
C20B C21B C22B N5B -161.1(2) . . . . ?
N6B C21B C22B C23B -166.8(2) . . . . ?
C20B C21B C22B C23B 18.4(3) . . . . ?
N5B C22B C23B C24B -0.3(4) . . . . ?
C21B C22B C23B C24B -179.6(2) . . . . ?
C22B C23B C24B C25B 0.7(4) . . . . ?
C23B C24B C25B C26B -0.6(5) . . . . ?
C22B N5B C26B C25B 0.3(4) . . . . ?
Ni1B N5B C26B C25B -171.1(2) . . . . ?
C24B C25B C26B N5B 0.1(5) . . . . ?
C9B N3B C27B C28B -119.7(2) . . . 2_865 ?
Ni1B N3B C27B C28B 82.4(2) . . . 2_865 ?
C21B N6B C28B C27B -76.9(3) . . . 2_865 ?
Ni1B N6B C28B C27B 123.47(18) . . . 2_865 ?
